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  • 251.
    Goidanich, Sara
    et al.
    Department of Chemistry, Materials and Chemical Engineering “Giulio Natta”, Politecnico di Milano, Italy.
    Lindström, David
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Arenas, M. A.
    Departamento de Ingeniería de Superficies, Corrosión y Durabilidad, Centro Nacional de Investigaciones Metalúrgicas (CENIM/CSIC), Madrid, Spain.
    de Damborenea, J.
    Departamento de Ingeniería de Superficies, Corrosión y Durabilidad, Centro Nacional de Investigaciones Metalúrgicas (CENIM/CSIC), Madrid, Spain.
    Sanchez Amaya, J. M.
    CASEM. Cadiz, Spain.
    Botana, F. J.
    CASEM. Cadiz, Spain.
    Le Bozec, N.
    French Corrosion insitute, Brest, France.
    Odnevall Wallinder, Inger
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Copper-based alloys in outdoor applications: aspects on patina growth, composition and dissolution at different urban and marine sites in Europe2009In: EuCheMS International Conference on Chemistry and the Environment, 2009Conference paper (Refereed)
  • 252.
    Golabi, Mohsen
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
    Padiolleau, Laurence
    Linköping University, Department of Physics, Chemistry and Biology, Biosensors and Bioelectronics. Linköping University, Faculty of Science & Engineering. Cranfield University, England.
    Chen, Xi
    Linköping University, Department of Physics, Chemistry and Biology, Biosensors and Bioelectronics. Linköping University, Faculty of Science & Engineering. University of Dundee, Scotland.
    Jafari, Mohammad Javad
    Linköping University, Department of Physics, Chemistry and Biology, Molecular Physics. Linköping University, Faculty of Science & Engineering.
    Sheikhzadeh, Elham
    Linköping University, Department of Physics, Chemistry and Biology, Biosensors and Bioelectronics. Linköping University, Faculty of Science & Engineering. Ferdowsi University of Mashhad, Iran.
    Turner, Anthony
    Linköping University, Department of Physics, Chemistry and Biology, Biosensors and Bioelectronics. Linköping University, Faculty of Science & Engineering.
    Jager, Edwin
    Linköping University, Department of Physics, Chemistry and Biology, Biosensors and Bioelectronics. Linköping University, Faculty of Science & Engineering.
    Beni, Valerio
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering. Acreo Swedish ICT AB, Sweden.
    Doping Polypyrrole Films with 4-N-Pentylphenylboronic Acid to Enhance Affinity towards Bacteria and Dopamine2016In: PLoS ONE, ISSN 1932-6203, E-ISSN 1932-6203, Vol. 11, no 11, article id e0166548Article in journal (Refereed)
    Abstract [en]

    Here we demonstrate the use of a functional dopant as a fast and simple way to tune the chemical affinity and selectivity of polypyrrole films. More specifically, a boronic-functionalised dopant, 4-N-Pentylphenylboronic Acid (PBA), was used to provide to polypyrrole films with enhanced affinity towards diols. In order to prove the proposed concept, two model systems were explored: (i) the capture and the electrochemical detection of dopamine and (ii) the adhesion of bacteria onto surfaces. The chemisensor, based on overoxidised polypyrrole boronic doped film, was shown to have the ability to capture and retain dopamine, thus improving its detection; furthermore the chemisensor showed better sensitivity in comparison with overoxidised perchlorate doped films. The adhesion of bacteria, Deinococcus proteolyticus, Escherichia coli, Streptococcus pneumoniae and Klebsiella pneumoniae, onto the boric doped polypyrrole film was also tested. The presence of the boronic group in the polypyrrole film was shown to favour the adhesion of sugar-rich bacterial cells when compared with a control film (Dodecyl benzenesulfonate (DBS) doped film) with similar morphological and physical properties. The presented single step synthesis approach is simple and fast, does not require the development and synthesis of functional monomers, and can be easily expanded to the electrochemical, and possibly chemical, fabrication of novel functional surfaces and interfaces with inherent pre-defined sensing and chemical properties.

  • 253. Golda-Cepa, M.
    et al.
    Aminlashgari, Nina
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Hakkarainen, Minna
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymer Technology.
    Engvall, Klas
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology, Chemical Technology.
    Kotarba, A.
    LDI-MS examination of oxygen plasma modified polymer for designing tailored implant biointerfaces2014In: RSC Advances, ISSN 2046-2069, E-ISSN 2046-2069, Vol. 4, no 50, p. 26240-26243Article in journal (Refereed)
    Abstract [en]

    A versatile polymer coating for biomaterials was fabricated by the mild oxygen plasma treatment of Chemical Vapour Deposited (CVD) parylene C. The surface properties were tailored while the excellent protective properties of the bulk were preserved. The species, formed due to the plasma functionalisation, were fingerprinted by a novel Laser Desorption/Ionisation-Mass Spectrometry (LDI-MS) method. Improved osteosarcoma cells (line MG-63) attachment and viability on a modified surface were demonstrated.

  • 254.
    Goralski, Alma
    et al.
    KTH, School of Chemical Science and Engineering (CHE).
    Persson, Kajsa
    KTH, School of Chemical Science and Engineering (CHE).
    Effektivisering av orena lösningsmedelsströmmar på AstraZeneca2017Independent thesis Basic level (degree of Bachelor), 10 credits / 15 HE creditsStudent thesis
    Abstract [en]

    This project was undertaken at one of AstraZeneca's substance factories in Södertälje, Ersättningsfabriken, EFA. The project aimed to facilitate discharge of different solvent streams from the factory.

    The manufacture of drugs necessitates the use of large quantities of solvent. This creates  a  huge volume of waste to be disposed of. As waste streams leave one of the units in the factory, they are categorized based on their contents and provided with different article numbers. After  the  waste streams leave the units they are sorted and later destroyed according to their article number.

    The aim of this project was to map out all those waste streams from EFA that travel via the tank cellar to the storage unit, before destruction/purification. Factors such as amount, time of depletion and the way the waste streams travel to AstraZeneca central unit for waste disposal, were evaluated. At the central unit for waste disposal the solvents are stored in destruction tanks before external or internal destruction/purification. The goal of the project was further to develop a plan to reduce the number of bottlenecks that occur whilst emptying units during production and to increase the efficiency of the emptying process.

    A number of different methods were employed in order to achieve the project's goals. Practical work and a one week internship in production were combined with interviews,  data  collection  from archives, documents  and the use of different programs.

    A survey of all the waste streams leaving units in the factory was produced. Furthermore, statistics regarding the load in the tanks in the tank cellar and usage of different articles were compiled. A comparison of the methods of sorting waste and the articles was made between AstraZeneca and the external company that collects the  waste. This comparison  led to a recommendation to eliminate one of the articles, as eliminationwould  enable more efficient  usage of  the tank cellar.

     

     

  • 255. Granholm, V.
    et al.
    Kim, S.
    Fernandez Navarro, José
    KTH, Centres, Science for Life Laboratory, SciLifeLab.
    Sjölund, E.
    Smith, R. D.
    Käll, Lukas
    KTH, School of Biotechnology (BIO), Gene Technology. KTH, Centres, Science for Life Laboratory, SciLifeLab. KTH, Centres, SeRC - Swedish e-Science Research Centre.
    Fast and accurate database searches with MS-GF+percolator2014In: Journal of Proteome Research, ISSN 1535-3893, E-ISSN 1535-3907, Vol. 13, no 2, p. 890-897Article in journal (Refereed)
    Abstract [en]

    One can interpret fragmentation spectra stemming from peptides in mass-spectrometry-based proteomics experiments using so-called database search engines. Frequently, one also runs post-processors such as Percolator to assess the confidence, infer unique peptides, and increase the number of identifications. A recent search engine, MS-GF+, has shown promising results, due to a new and efficient scoring algorithm. However, MS-GF+ provides few statistical estimates about the peptide-spectrum matches, hence limiting the biological interpretation. Here, we enabled Percolator processing for MS-GF+ output and observed an increased number of identified peptides for a wide variety of data sets. In addition, Percolator directly reports p values and false discovery rate estimates, such as q values and posterior error probabilities, for peptide-spectrum matches, peptides, and proteins, functions that are useful for the whole proteomics community.

  • 256.
    Greczynski, Grzegorz
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Self-consistent modelling of X-ray photoelectron spectra from air-exposed polycrystalline TiN thin films2016In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 387, p. 294-300Article in journal (Refereed)
    Abstract [en]

    We present first self-consistent modelling of x-ray photoelectron spectroscopy (XPS) Ti 2p, N ls, 0 ls, and C ls core level spectra with a cross-peak quantitative agreement for a series of TiN thin films grown by dc magnetron sputtering and oxidized to different extent by varying the venting temperature Tv of the vacuum chamber before removing the deposited samples. So-obtained film series constitute a model case for XPS application studies, where certain degree of atmosphere exposure during sample transfer to the XPS instrument is unavoidable. The challenge is to extract information about surface chemistry without invoking destructive pre-cleaning with noble gas ions. All TiN surfaces are thus analyzed in the as-received state by XPS using monochromatic Al K alpha. radiation (hv = 1486.6 eV). Details of line shapes and relative peak areas obtained from deconvolution of the reference Ti 2p and N 1 s spectra representative of a native TiN surface serve as an input to model complex core level signals from air-exposed surfaces, where contributions from oxides and oxynitrides make the task very challenging considering the influence of the whole deposition process at hand. The essential part of the presented approach is that the deconvolution process is not only guided by the comparison to the reference binding energy values that often show large spread, but in order to increase reliability of the extracted chemical information the requirement for both qualitative and quantitative self-consistency between component peaks belonging to the same chemical species is imposed across all core-level spectra (including often neglected 0 is and C is signals). The relative ratios between contributions from different chemical species vary as a function of T-v presenting a self-consistency check for our model. We propose that the cross-peak self-consistency should be a prerequisite for reliable XPS peak modelling as it enhances credibility of obtained chemical information, while relying entirely on reference binding energy values introduces large ambiguity. (C) 2016 Elsevier B.V. All rights reserved.

  • 257. Grygiel, Konrad
    et al.
    Wicklein, Bernd
    Zhao, Qiang
    Eder, Michaela
    Pettersson, Torbjörn
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Fibre Technology.
    Bergstroem, Lennart
    Antonietti, Markus
    Yuan, Jiayin
    Omnidispersible poly(ionic liquid)-functionalized cellulose nanofibrils: surface grafting and polymer membrane reinforcement2014In: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 50, no 83, p. 12486-12489Article in journal (Refereed)
    Abstract [en]

    We report a facile one-step route to graft poly(ionic liquid)s (PILs) onto cellulose nanofibrils (CNFs). The dispersibility of the PIL-functionalized CNFs in water and various organic solvents could be tuned by the choice of the PIL-binding anion. We demonstrate that such omnidispersible PIL@CNF hybrids can be used to reinforce porous poly(ionic liquid) membranes.

  • 258.
    Grythe, Henrik
    Stockholm University, Faculty of Science, Department of Applied Environmental Science (ITM).
    Primary Marine Aerosol: Validation of sea spray source functions using observations and transport modeling2014Licentiate thesis, monograph (Other academic)
    Abstract [en]

    Sea spray aerosols (SSA) are an important part of the climate system through their effects on the global radiative budget, both directly as scatterers and absorbers of solar and terrestrial radiation, and indirectly as cloud condensation nuclei (CCN) influencing cloud formation, lifetime and precipitation. In terms of their global mass, SSA is the largest source and has the largest uncertainty of all aerosols. In this study I have reviewed 21 SSA source functions from the literature, several of which are used in current climate models, and as a result of this work  a new source function is proposed.

    The model FLEXPART was run in backward mode utilizing a large global set of observed SSA concentrations, comprised of several station networks and ship cruise measurement campaigns. FLEXPART backward calculations produce gridded emission sensitivity fields, which can subsequently be multiplied with gridded SSA production fluxes to obtain modeled SSA concentrations. This allows to efficiently evaluate all 21 source functions at the same time. Another advantage of this method is that source-region information on wind speed and sea surface temperatures (SSTs) could be stored and used for evaluating their influence on SSA production.

    The main driver of SSA production is wind, and the best fit to the observation data could be obtained when the SSA production is proportional to U103.5. A strong influence of SST on the production could be detected as well, although the underlying physical mechanisms of the SST influence remains unclear. For SST we obtain the best fit to the measurement data when SSA concentration is proportional to 0.031×T+0.39, where T is the source average SST. Based on the model source region average temperature and wind, an empirical fit was made to the data and a new source function obtained. The fit was made by using the model concentrations, observational data, ECMWF winds and the existing source function volume fluxes. Our new source function gives a global SSA production for particles smaller than 10μm of 9Pg yr-1 and is the best fit to the observed concentrations. The existing source functions display the large uncertainties, spanning from a global emitted mass of 1.9 to 100’s of Pg yr-1. Wind dependencies also range strongly and those far from U103.5, have poor correlation with observed values. It is also possible to add temperature dependence to an existing source function to come further towards observed values with the model results.

     Sea spray aerosols (SSA) are an important part of the climate system through their effects on the global radiative budget, both directly as scatterers and absorbers of solar and terrestrial radiation, and indirectly as cloud condensation nuclei (CCN) influencing cloud formation, lifetime and precipitation. In terms of their global mass, SSA is the largest source and has the largest uncertainty of all aerosols. In this study I have reviewed 21 SSA source functions from the literature, several of which are used in current climate models, and as a result of this work  a new source function is proposed.

    The model FLEXPART was run in backward mode utilizing a large global set of observed SSA concentrations, comprised of several station networks and ship cruise measurement campaigns. FLEXPART backward calculations produce gridded emission sensitivity fields, which can subsequently be multiplied with gridded SSA production fluxes to obtain modeled SSA concentrations. This allows to efficiently evaluate all 21 source functions at the same time. Another advantage of this method is that source-region information on wind speed and sea surface temperatures (SSTs) could be stored and used for evaluating their influence on SSA production.

    The main driver of SSA production is wind, and the best fit to the observation data could be obtained when the SSA production is proportional to U103.5. A strong influence of SST on the production could be detected as well, although the underlying physical mechanisms of the SST influence remains unclear. For SST we obtain the best fit to the measurement data when SSA concentration is proportional to 0.031×T+0.39, where T is the source average SST. Based on the model source region average temperature and wind, an empirical fit was made to the data and a new source function obtained. The fit was made by using the model concentrations, observational data, ECMWF winds and the existing source function volume fluxes. Our new source function gives a global SSA production for particles smaller than 10μm of 9Pg yr-1 and is the best fit to the observed concentrations. The existing source functions display the large uncertainties, spanning from a global emitted mass of 1.9 to 100’s of Pg yr-1. Wind dependencies also range strongly and those far from U103.5, have poor correlation with observed values. It is also possible to add temperature dependence to an existing source function to come further towards observed values with the model results.

    Sea spray aerosols (SSA) are an important part of the climate system through their effects on the global radiative budget, both directly as scatterers and absorbers of solar and terrestrial radiation, and indirectly as cloud condensation nuclei (CCN) influencing cloud formation, lifetime and precipitation. In terms of their global mass, SSA is the largest source and has the largest uncertainty of all aerosols. In this study I have reviewed 21 SSA source functions from the literature, several of which are used in current climate models, and as a result of this work  a new source function is proposed.

    The model FLEXPART was run in backward mode utilizing a large global set of observed SSA concentrations, comprised of several station networks and ship cruise measurement campaigns. FLEXPART backward calculations produce gridded emission sensitivity fields, which can subsequently be multiplied with gridded SSA production fluxes to obtain modeled SSA concentrations. This allows to efficiently evaluate all 21 source functions at the same time. Another advantage of this method is that source-region information on wind speed and sea surface temperatures (SSTs) could be stored and used for evaluating their influence on SSA production.

    The main driver of SSA production is wind, and the best fit to the observation data could be obtained when the SSA production is proportional to U103.5. A strong influence of SST on the production could be detected as well, although the underlying physical mechanisms of the SST influence remains unclear. For SST we obtain the best fit to the measurement data when SSA concentration is proportional to 0.031×T+0.39, where T is the source average SST. Based on the model source region average temperature and wind, an empirical fit was made to the data and a new source function obtained. The fit was made by using the model concentrations, observational data, ECMWF winds and the existing source function volume fluxes. Our new source function gives a global SSA production for particles smaller than 10μm of 9Pg yr-1 and is the best fit to the observed concentrations. The existing source functions display the large uncertainties, spanning from a global emitted mass of 1.9 to 100’s of Pg yr-1. Wind dependencies also range strongly and those far from U103.5, have poor correlation with observed values. It is also possible to add temperature dependence to an existing source function to come further towards observed values with the model results.

     

  • 259.
    Guanais Branchini, C.
    et al.
    University of Roma Tor Vergata, Italy.
    Dini, F.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
    Lundstrom, I.
    University of Roma Tor Vergata, Italy.
    Paolesse, R.
    University of Roma Tor Vergata, Italy.
    Di Natale, C.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
    Detection of toxic compounds in water with an array of optical reporters2015In: EUROSENSORS 2015, ELSEVIER SCIENCE BV , 2015, Vol. 120, p. 146-149Conference paper (Refereed)
    Abstract [en]

    An opto-electronic tongue, prepared using porphyrins, pH indicators, and their mixtures, has been tested for the analysis of toxic compounds in potable water. The color changes of sensitive dyes immersed in a water solution containing the target analytes were measured with an optical platform made by four LEDs (as light sources) and a digital camera (detector). We demonstrate that blends of dyes might be endowed with sensing properties wider than those of the single constituents, enabling the identification of a range of toxic compounds at concentrations smaller than 10(-6) mol/L. Furthermore, the use of the reporters in a sensor array configuration allows for the identification of the compounds disregarding their concentration. (C) Published by Elsevier Ltd.

  • 260.
    Guex, Leonard Gaston
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Sacchi, B.
    Peuvot, Kevin F.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Andersson, Richard L.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials.
    Pourrahimi, Amir Masoud
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Polymeric Materials.
    Ström, Valter
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
    Farris, S.
    Olsson, Richard T.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Experimental review: chemical reduction of graphene oxide (GO) to reduced graphene oxide (rGO) by aqueous chemistry2017In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 9, no 27, p. 9562-9571Article, review/survey (Refereed)
    Abstract [en]

    The electrical conductivity of reduced graphene oxide (rGO) obtained from graphene oxide (GO) using sodium borohydride (NaBH4) as a reducing agent has been investigated as a function of time (2 min to 24 h) and temperature (20 degrees C to 80 degrees C). Using a 300 mM aqueous NaBH4 solution at 80 degrees C, reduction of GO occurred to a large extent during the first 10 min, which yielded a conductivity increase of 5 orders of magnitude to 10 S m(-1). During the residual 1400 min of reaction, the reduction rate decreased significantly, eventually resulting in a rGO conductivity of 1500 S m(-1). High resolution XPS measurements showed that C/O increased from 2.2 for the GO to 6.9 for the rGO at the longest reaction times, due to the elimination of oxygen. The steep increase in conductivity recorded during the first 8-12 min of reaction was mainly due to the reduction of C-O (e.g., hydroxyl and epoxy) groups, suggesting the preferential attack of the reducing agent on C-O rather than C=O groups. In addition, the specular variation of the percentage content of C-O bond functionalities with the sum of Csp(2) and Csp(3) indicated that the reduction of epoxy or hydroxyl groups had a greater impact on the restoration of the conductive nature of the graphite structure in rGO. These findings were reflected in the dramatic change in the structural stability of the rGO nanofoams produced by freeze-drying. The reduction protocol in this study allowed to achieve the highest conductivity values reported so far for the aqueous reduction of graphene oxide mediated by sodium borohydride. The 4-probe sheet resistivity approach used to measure the electrical conductivity is also, for the first time, presented in detail for filtrate sheet assemblies' of stacked GO/rGO sheets.

  • 261.
    Guigon, Valentin
    KTH, School of Chemical Science and Engineering (CHE).
    Depolymerization of polymers and oligomers from wood hemicelluloses2016Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesis
  • 262.
    Gunnarsson, Maria
    et al.
    Chalmers Univ Technol, Dept Chem & Chem Engn, Div Forest Prod & Chem Engn, SE-41296 Gothenburg, Sweden..
    Bernin, Diana
    Univ Gothenburg, Swedish NMR Ctr, SE-40530 Gothenburg, Sweden.;Chalmers Univ Technol, Dept Chem & Chem Engn, Div Chem React Engn, S-41296 Gothenburg, Sweden..
    Ostlund, Asa
    RISE Bioecon, Res Inst Sweden, Drottning Kristinas Vag 67, S-11428 Stockholm, Sweden..
    Hasani, Merima
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center. Chalmers Univ Technol, Dept Chem & Chem Engn, Div Forest Prod & Chem Engn, SE-41296 Gothenburg, Sweden.;Chalmers Univ Techno..
    The CO2 capturing ability of cellulose dissolved in NaOH(aq) at low temperature2018In: Green Chemistry, ISSN 1463-9262, E-ISSN 1463-9270, Vol. 20, no 14, p. 3279-3286Article in journal (Refereed)
    Abstract [en]

    Herein, we explore the intrinsic ability of cellulose dissolved in NaOH(aq) to reversibly capture CO2. The stability of cellulose solutions differed significantly when adding CO2 prior to or after the dissolution of cellulose. ATR-IR spectroscopy on cellulose regenerated from the solutions, using ethanol, revealed the formation of a new carbonate species likely to be cellulose carbonate. To elucidate the interaction of cellulose with CO2 at the molecular level, a C-13 NMR spectrum was recorded on methyl -d-glucopyranoside (MeO-Glcp), a model compound, dissolved in NaOH(aq), which showed a difference in chemical shift when CO2 was added prior to or after the dissolution of MeO-Glcp, without a change in pH. The uptake of CO2 was found to be more than twice as high when CO2 was added to a solution after the dissolution of MeO-Glcp. Altogether, a mechanism for the observed CO2 capture is proposed, involving the formation of an intermediate cellulose carbonate upon the reaction of a cellulose alkoxide with CO2. The intermediate was observed as a captured carbonate structure only in regenerated samples, while its corresponding NMR peak in solution was absent. The reason for this is plausibly a rather fast hydrolysis of the carbonate intermediate by water, leading to the formation of CO32-, and thus increased capture of CO2. The potential of using carbohydrates as CO2 capturing agents in NaOH(aq) is shown to be simple and resource-effective in terms of the capture and regeneration of CO2.

  • 263. Gunnarsson, Maria
    et al.
    Theliander, Hans
    KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center. Chalmers University of Technology, Sweden.
    Hasani, Merima
    KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center. Chalmers University of Technology, Sweden.
    Chemisorption of air CO2 on cellulose: an overlooked feature of the cellulose/NaOH(aq) dissolution system2017In: Cellulose (London), ISSN 0969-0239, E-ISSN 1572-882X, Vol. 24, no 6, p. 2427-2436Article in journal (Refereed)
    Abstract [en]

    A natural abundance of the air CO2 in NaOH(aq) at low temperature was investigated in terms of cellulose-CO2 interactions upon cellulose dissolution in this system. An organic superbase, namely 1,8-diazabicyclo[5.4.0]undec-7-ene, DBU, known for its ability to incorporate CO2 in carbohydrates, was employed in order to shed light on this previously overlooked feature of NaOH(aq) at low temperature. The chemisorption of CO2 onto cellulose was investigated using spectroscopic methods in combination with suitable regeneration procedures. ATR-IR and NMR characterisation of regenerated celluloses showed that chemisorption of CO2 onto cellulose during its dissolution in NaOH(aq) takes place both with and without employment of the CO2-capturing superbase. The chemisorption was also observed to be reversible upon addition of water: CO2 desorbed when water was used as regenerating agent but could be preserved when instead ethanol was used. This finding could be an important parameter to take into consideration when developing processes for dissolution of cellulose based on this system.

  • 264.
    Gustafsson, Asa
    et al.
    Umeå University, Faculty of Science and Technology, Department of Chemistry. Swetox, Karolinska Institutet, Unit of Toxicology Sciences, Forskargatan 20, SE-151 36 Södertälje, Sweden.
    Krais, Annette M.
    Gorzsás, András
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Lundh, Thomas
    Gerde, Per
    Isolation and characterization of a respirable particle fraction from residential house-dust2018In: Environmental Research, ISSN 0013-9351, E-ISSN 1096-0953, Vol. 161, p. 284-290Article in journal (Refereed)
    Abstract [en]

    Indoor air pollution has caused increasing concern in recent years. As we spend most of our lives indoors, it is crucial to understand the health effects caused by indoor air pollution. Household dust serve as good proxy for accessing indoor air pollution, especially smaller dust particles that can pass into the lungs are of interest. In this study we present an efficient method for the isolation of dust particles in the respirable size range. The respirable fraction was recovered from vacuum cleaner bags, separated by stepwise sieving, followed by characterization for size, morphology, surface area, organic content and elemental composition. The respirable fraction was obtained in a yield of 0.6% with a specific surface area of 2.5 m(2)/g and a Mass Median Aerodynamic Diameter of 3.73 +/- 0.15 mu m. Aluminum and zink were the dominating metals measured in the dust, whereas the major mineral components were found to be silicon dioxide and calcium carbonate. The fraction of organic matter in the dust was measured to be 69 +/- 1%. The organic matrix contained bacterial and fungi and a presence of skin fragments. We present here an efficient and fast method for the isolation of dust particles in the respirable size range. That is of considerable value due to the need for large quantities of respirable particle fractions to conduct toxicological studies and risk assessment work.

  • 265.
    Gustafsson, Emil
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Fibre Technology. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Hedberg, Jonas
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Larsson, Per A.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Fibre Technology.
    Wågberg, Lars
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Fibre Technology. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Johnson, C. Magnus
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Vibrational sum frequency spectroscopy on polyelectrolyte multilayers: Effect of molecular surface structure on macroscopic wetting properties2015In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 31, no 15, p. 4435-4442Article in journal (Refereed)
    Abstract [en]

    Adsorption of a single layer of molecules on a surface, or even a reorientation of already present molecules, can significantly affect the surface properties of a material. In this study, vibrational sum frequency spectroscopy (VSFS) has been used to study the change in molecular structure at the solid-air interface following thermal curing of polyelectrolyte multilayers of poly(allylamine hydrochloride) and poly(acrylic acid). Significant changes in the VSF spectra were observed after curing. These changes were accompanied by a distinct increase in the static water contact angle, showing how the properties of the layer-by-layer molecular structure are controlled not just by the polyelectrolyte in the outermost layer but ultimately by the orientation of the chemical constituents in the outermost layers.

  • 266.
    Gustafsson, Roland
    et al.
    KTH, Superseded Departments, Pulp and Paper Technology.
    Ek, Monica
    KTH, Superseded Departments, Pulp and Paper Technology.
    Teder, Ants
    KTH, Superseded Departments, Pulp and Paper Technology.
    Polysulphide pretreatment of softwood for increased delignification and higher pulp viscosity2004In: Journal of Pulp and Paper Science (JPPS), ISSN 0826-6220, Vol. 30, no 5, p. 129-135Article in journal (Refereed)
    Abstract [en]

    The effect of polysulphide pretreatment under various conditions prior to a kraft cook was investigated for spruce (Picea abies) chips using a technique with a liquor:wood ratio of 67:1 to keep the liquor composition as constant as possible during the pretreatment and cooking phases. If the polysulphidepretreatment is carried out at a very high hydroxide concentration, 1.5 mol OH-/L, three independent positive effects (compared with a corresponding sulphide pretreatment without polysulphide) can be observed: more extensive delignification; higher pulp, viscosity; and higher carbohydrate yield. When the alkali change was changed in the subsequent kraft cook (in the range 0.15-0.60 mol/L), the increase in delignification extent as a result of polysulphide pretreatment was not affected but the relative carbohydrate yield increase was favoured by a higher alkali charge during cooking. On the other hand, the absolute carbohydrate yield is favoured by a intermediate alkali charge.

  • 267.
    Guterstam, Peter
    et al.
    Stockholm University, Faculty of Science, Department of Neurochemistry.
    EL Andaloussi, Samir
    Stockholm University, Faculty of Science, Department of Neurochemistry.
    Langel, Ülo
    Stockholm University, Faculty of Science, Department of Neurochemistry.
    Characterization of cellular internalization pathways for CPP-mediated oligonucleotide delivery2011In: Cell-penetrating peptides: Methods and Protocols / [ed] Ülo Langel, New York: Humana Press, 2011, p. 219-230Chapter in book (Other academic)
    Abstract [en]

    The methods for evaluating internalization pathways of cellular CPP-mediated ON delivery utilizing a pre-mRNA splice correction assay and fluorescence-based quantification are described. Examples for characterization of CPP uptake routes, employing various endocytosis inhibitors, and special treatment conditions are demonstrated. The methods are developed to characterize cellular delivery of pre-mRNA splice switching peptide nucleic acids conjugated to CPPs by disulfide bond.

  • 268. Gårdebjer, S.
    et al.
    Andersson, Martin
    RISE, SP – Sveriges Tekniska Forskningsinstitut, SP Kemi Material och Ytor, Life Science.
    Engström, J.
    Restorp, P.
    Persson, M.
    Larsson, Anders
    Using Hansen solubility parameters to predict the dispersion of nano-particles in polymeric films2016In: Polymer Chemistry, ISSN 1759-9954, E-ISSN 1759-9962, Vol. 7, no 9, p. 1756-1764Article in journal (Refereed)
    Abstract [en]

    We suggest a rough and straightforward method to predict the dispersibility of modified cellulose nanocrystals (CNC) in nanocomposites using Hansen solubility parameters (HSP). The surface of CNC was modified using a novel approach where Y-shaped substituents with two different carbon chain lengths were attached to the surface. Approximate HSP values were calculated for the modified CNC, and dispersions of unmodified and modified CNC in solvents with varying HSPs were studied. The best dispersibility was observed in dichloromethane, when the CNC surface was modified with longer carbon chains. Dichloromethane has HSP similar to low-density polyethylene (LDPE). Nanocomposites with both unmodified and modified CNC were produced. The materials with modified CNC showed increased adhesion between the filler and the matrix, followed by a decreased water permeability compared to unmodified CNC, suggesting a better dispersibility of modified CNC in LDPE and confirming the usefulness of this approach.

  • 269.
    H. Moud, Pouya
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology. KTH.
    Kantarelis, Efthymios
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology.
    J. Andersson, Klas
    Engvall, Klas
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology.
    Biomass pyrolysis gas conditioning over an iron-based catalyst for mild deoxygenation and hydrogen production2017In: Fuel, ISSN 0016-2361, E-ISSN 1873-7153, Vol. 211, p. 149-158Article in journal (Other academic)
    Abstract [en]

    Bio-crude is a renewable source for production of valuable energy carriers. Prior to its utilization, a conditioning step of the raw pyrolysis gas can be beneficial before the bio-crude is converted via catalytic hydrodeoxygenation (HDO) into liquid hydrocarbon products, or via steam reforming (SR) to synthesis gas/hydrogen. An experimental small industrial scale study for the chemistry of atmospheric pressure pyrolysis gas conditioning resulting in bio-crude deoxygenation and a hydrogen-rich gas using an iron-based catalyst without addition of hydrogen or steam is presented and discussed. Following a short catalyst stabilization period with fluctuating bed temperatures, the catalyst operated near 450°C at a space velocity of 1100 h-1 for 8 hours under stable conditions during which no significant catalyst deactivation was observed. Experimental results indicate a 70-80% reduction of acetic acid, methoxy phenols, and catechol, and a 55-65% reduction in non-aromatic ketones, BTX, and heterocycles. Alkyl phenols and phenols were least affected, showing a 30-35% reduction. Conditioning of the pyrolysis gas resulted in a 56 % and a 18 wt% increase in water and permanent (dry) gas yield, respectively, and a 29 % loss of condensable carbon. A significant reduction of CO amount (-38 %), and production of H2 (+1063 %) and CO2 (+36 %) over the catalyst was achieved, while there was no or minimal change in light hydrocarbon content. Probing the catalyst after the test, the bulk phase of the catalyst was found to be magnetite (Fe3O4) and the catalyst exhibited significant water gas shift (WGS) reaction activity. The measured gas composition during the test was indicative of no or very limited Fischer-Tropsch (FT) CO /CO2 hydrogenation activity and this infers that also the active surface phase of the catalyst during the test was Fe-oxide, rather than Fe-carbide. The results show that iron-based materials are potential candidates for application in a pyrolysis gas pre-conditioning step before further treatment or use, and a way of generating a hydrogen-enriched gas without the need for bio-crude condensation.

  • 270. Haag, Sabrina
    et al.
    Tuncel, Jonatan
    Thordardottir, Soley
    Mason, Daniel E.
    Yau, Anthony C. Y.
    Dobritzsch, Doreen
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC, Biochemistry.
    Backlund, Johan
    Peters, Eric C.
    Holmdahl, Rikard
    Positional Identification of RT1-B (HLA-DQ) as Susceptibility Locus for Autoimmune Arthritis2015In: Journal of Immunology, ISSN 0022-1767, E-ISSN 1550-6606, Vol. 194, no 6, p. 2539-2550Article in journal (Refereed)
    Abstract [en]

    Rheumatoid arthritis (RA) is associated with amino acid variants in multiple MHC molecules. The association to MHC class II (MHC-II) has been studied in several animal models of RA. In most cases these models depend on T cells restricted to a single immunodominant peptide of the immunizing Ag, which does not resemble the autoreactive T cells in RA. An exception is pristane-induced arthritis (PIA) in the rat where polyclonal T cells induce chronic arthritis after being primed against endogenous Ags. In this study, we used a mixed genetic and functional approach to show that RT1-Ba and RT1-Bb (RT1-B locus), the rat orthologs of HLA-DQA and HLA-DQB, determine the onset and severity of PIA. We isolated a 0.2-Mb interval within the MHC-II locus of three MHC-congenic strains, of which two were protected from severe PIA. Comparison of sequence and expression variation, as well as in vivo blocking of RT1-B and RT1-D (HLA-DR), showed that arthritis in these strains is regulated by coding polymorphisms in the RT1-B genes. Motif prediction based on MHC-II eluted peptides and structural homology modeling suggested that variants in the RT1-B P1 pocket, which likely affect the editing capacity by RT1-DM, are important for the development of PIA.

  • 271.
    Halim, Joseph
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. Drexel University, PA 19104 USA; Drexel University, PA 19104 USA.
    Cook, Kevin M.
    Naval Air Syst Command, MD 20670 USA.
    Naguib, Michael
    Oak Ridge National Lab, TN 37831 USA.
    Eklund, Per
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Gogotsi, Yury
    Drexel University, PA 19104 USA; Drexel University, PA 19104 USA.
    Rosén, Johanna
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Barsoum, Michel
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering. Department of Materials Science & Engineering, Drexel University, Philadelphia, PA 19104, USA.
    X-ray photoelectron spectroscopy of select multi-layered transition metal carbides (MXenes)2016In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 362, p. 406-417Article in journal (Refereed)
    Abstract [en]

    In this work, a detailed high resolution X-ray photoelectron spectroscopy (XPS) analysis is presented for select MXenes a recently discovered family of two-dimensional (2D) carbides and carbonitrides. Given their 2D nature, understanding their surface chemistry is paramount. Herein we identify and quantify the surface groups present before, and after, sputter-cleaning as well as freshly prepared vs. aged multi layered cold pressed discs. The nominal compositions of the MXenes studied here are Ti-3 C2Tx,Ti3CNTx, Nb2CTx and Nb4C3Tx where T represents surface groups that this work attempts to quantify. In all the cases, the presence of three surface terminations, O, OH and F, in addition to OH-terminations relatively strongly bonded to H2O molecules, was confirmed. From XPS peak fits, it was possible to establish the average sum of the negative charges of the terminations for the aforementioned MXenes. Based on this work, it is now possible to quantify the nature of the surface terminations. This information can, in turn, be used to better design and tailor these novel 2D materials for various applications. Published by Elsevier B.V.

  • 272.
    Halldin Stenlid, Joakim
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    Johansson, Adam Johannes
    Brinck, Tore
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Applied Physical Chemistry.
    sigma-Holes and sigma-lumps direct the Lewis basic and acidic interactions of noble metal nanoparticles: introducing regium bonds2018In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 4, p. 2676-2692Article in journal (Refereed)
    Abstract [en]

    Using local DFT-based probes for electrostatic as well as charge transfer/polarization interactions, we are able to characterize Lewis basic and acidic sites on copper, silver and gold nanoparticles. The predictions obtained using the DFT-probes are compared to the interaction energies of the electron donating (CO, H2O, NH3 and H2S) and the electron accepting (BH3, BF3, HCl [H-down] and Na+) compounds. The probes include the local electron attachment energy [E(r)], the average local ionization energy [% I(r)], and the electrostatic potential [V(r)] and are evaluated on isodensity surfaces located at distances corresponding to typical interaction distances. These probes have previously been successful in characterizing molecular interactions. Good correlations are found between Lewis acidity and maxima in V(r), appearing as a consequence of sigma-holes, as well as minima in E(r), of the noble metal nanoparticles. Similarly are Lewis basic sites successfully described by surface minima in V(r) and % I(r); the former are indicative of sigma-lumps, i.e. regions of enhanced sigma-density. The investigated probes are anticipated to function as reliable tools in nanoparticle reactivity and interaction characterization, and may act as suitable descriptors in large-scale screenings for materials of specific properties, e.g. in heterogeneous catalysis. Because of the similarity between the noble metal nanoparticle's interactions with Lewis bases and the concepts of halogen and hydrogen bonding, a new class of bonds is introduced - regium bonds - taking place between a sigma-hole of a Cu, Ag or Au compound and an electron donor.

  • 273.
    Hamberg, Anders
    et al.
    KTH, School of Biotechnology (BIO), Biochemistry.
    Magnusson, Anders
    KTH, School of Biotechnology (BIO), Biochemistry.
    Hu, Francis J.
    KTH, School of Biotechnology (BIO), Biochemistry.
    Hult, Karl
    KTH, School of Biotechnology (BIO), Biochemistry.
    Selective Monoacylation of Diols by Substrate Assisted Catalysis in T40A Candida antarctica Lipase B2013In: ChemCatChem, ISSN 1867-3880, E-ISSN 1867-3899, Vol. 5, no 3, p. 743-747Article in journal (Refereed)
    Abstract [en]

    The selectivity towards diols over monoesters in the esterification of diols catalysed by lipase B from Candida antarctica (CALB) was improved by the single point mutation T40A in the enzyme's oxyanion hole. Substrate-assisted catalysis was suggested from molecular modelling of the tetrahedral intermediate in esterification of 1,2-ethanediol catalysed by T40A CALB. The non-reacting hydroxyl group of the diol forms a hydrogen bond to the oxyanion in the transition state, replacing that deleted in mutation. Monoester yields in transacylation reactions were monitored over time to compare the selectivities for wild-type and T40A CALB. The results showed increased selectivities towards the diols tested over their corresponding monoesters as a result of the T40A mutation with substrate-assisted catalysis as a plausible explanation.

  • 274.
    Hamedi, Mahiar M.
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Hajian, Alireza
    KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Fall, Andreas B.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Fibre Technology. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Håkansson, Karl
    KTH, School of Engineering Sciences (SCI), Mechanics.
    Salajkova, Michaela
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Biocomposites. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Lundell, Fredrik
    KTH, School of Engineering Sciences (SCI), Mechanics.
    Wågberg, Lars
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Fibre Technology. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Berglund, Lars A.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Biocomposites. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Highly Conducting, Strong Nanocomposites Based on Nanocellulose-Assisted Aqueous Dispersions of Single-Wall Carbon Nanotubes2014In: ACS Nano, ISSN 1936-0851, E-ISSN 1936-086X, Vol. 8, no 3, p. 2467-2476Article in journal (Refereed)
    Abstract [en]

    It is challenging to obtain high-quality dispersions of single-wall nanotubes (SWNTs) in composite matrix materials, in order to reach the full potential of mechanical and electronic properties. The most widely used matrix materials are polymers, and the route to achieving high quality dispersions of SWNT is mainly chemical functionalization of the SWNT. This leads to increased cost, a loss of strength and lower conductivity. In addition full potential of colloidal self-assembly cannot be fully exploited in a polymer matrix. This may limit the possibilities for assembly of highly ordered structural nanocomposites. Here we show that nanofibrillated cellulose (NFC) can act as an excellent aqueous dispersion agent for as-prepared SWNTs, making possible low-cost exfoliation and purification of SWNTs with dispersion limits exceeding 40 wt %. The NFC:SWNT dispersion may also offer a cheap and sustainable alternative for molecular self-assembly of advanced composites. We demonstrate semitransparent conductive films, aerogels and anisotropic microscale fibers with nanoscale composite structure. The NFC:SWNT nanopaper shows increased strength at 3 wt % SWNT, reaching a modulus of 133 GPa, and a strength of 307 MPa. The anisotropic microfiber composites have maximum conductivities above 200 S cm(-1) and current densities reaching 1400 A cm(-2).

  • 275.
    Hamnevik, Emil
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Blikstad, Cecilia
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Norrehed, Sara
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Widersten, Mikael
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - BMC.
    Kinetic characterization of Rhodococcus ruber DSM 44541 alcohol dehydrogenase A2014In: Journal of Molecular Catalysis B: Enzymatic, ISSN 1381-1177, E-ISSN 1873-3158, Vol. 99, p. 68-78Article in journal (Refereed)
    Abstract [en]

    An increasing interest in biocatalysis and the use of stereoselective alcohol dehydrogenases in synthetic asymmetric catalysis motivates detailed studies of potentially useful enzymes such as alcohol dehydrogenase A (ADH-A) from Rhodococcus ruber. This enzyme is capable of catalyzing enantio-, and regioselective production of phenyl-substituted α-hydroxy ketones (acyloins) which are precursors for the synthesis of a range of biologically active compounds. In this study, we have determined the enzyme activity for a selection of phenyl-substituted vicinal diols and other aryl- or alkyl-substituted alcohols and ketones. In addition, the kinetic mechanism for the oxidation of (R)- and (S)-1-phenylethanol and the reduction of acetophenone has been identified as an Iso Theorell-Chance (hit and run) mechanism with conformational changes of the enzyme-coenzyme binary complexes as rate-determining for the oxidation of (S)-1-phenylethanol and the reduction of acetophenone. The underlying cause of the 270-fold enantiopreference for the (S)-enantiomer of 1-phenylethanol has been attributed to non-productive binding of the R-enantiomer. We have also shown that it is possible to tune the direction of the redox chemistry by adjusting pH with the oxidative reaction being favored at pH values above 7.

  • 276. Han, Kai
    et al.
    Wang, Mei
    Zhang, Shuai
    Wu, Suli
    Yang, Yong
    Sun, Licheng
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry. KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    Photochemical hydrogen production from water catalyzed by CdTe quantum dots/molecular cobalt catalyst hybrid systems2015In: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 51, no 32, p. 7008-7011Article in journal (Refereed)
    Abstract [en]

    A hybrid system with a coordinative interaction between a cobalt complex of a N2S2-tetradentate ligand and CdTe quantum dots displayed a high activity (initial TOF 850 h(-1)) and improved stability (TON 1.44 x 10(4) based on catalyst over 30 h) for the photochemical H-2 generation from water, with a quantum efficiency of 5.32% at 400 nm.

  • 277. Hansson, Petra M.
    et al.
    Claesson, Per M.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Swerin, Agne
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Briscoe, Wuge H.
    Schoelkopf, Joachim
    Gane, Patrick A. C.
    Thormann, Esben
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Frictional forces between hydrophilic and hydrophobic particle coated nanostructured surfaces2013In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 15, no 41, p. 17893-17902Article in journal (Refereed)
    Abstract [en]

    Friction forces have long been associated with the famous Amontons' rule that states that the friction force is linearly dependent on the applied normal load, with the proportionality constant being known as the friction coefficient. Amontons' rule is however purely phenomenological and does not in itself provide any information on why the friction coefficient is different for different material combinations. In this study, friction forces between a colloidal probe and nanostructured particle coated surfaces in an aqueous environment exhibiting different roughness length scales were measured by utilizing the atomic force microscope (AFM). The chemistry of the surfaces and the probe was varied between hydrophilic silica and hydrophobized silica. For hydrophilic silica surfaces, the friction coefficient was significantly higher for the particle coated surfaces than on the flat reference surface. All the particle coated surfaces exhibited similar friction coefficients, from which it may be concluded that the surface geometry, and not the roughness amplitude per se, influenced the measured friction. During measurements with hydrophobic surfaces, strong adhesive forces related to the formation of a bridging air cavity were evident from both normal force and friction force measurements. In contrast to the frictional forces between the hydrophilic surfaces, the friction coefficient for hydrophobic surfaces was found to depend on the surface structure and we believe that this dependence is related to the restricted movement of the three-phase line of the bridging air cavity. For measurements using a hydrophobic surface and a hydrophilic probe, the friction coefficient was significantly smaller compared to the two homogeneous systems. A layer of air or air bubbles on the hydrophobic surface working as a lubricating layer is a possible mechanism behind this observation.

  • 278.
    Hansson, Petra M
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Claesson, Per Martin
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Swerin, Agne
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Schoelkopf, Joachim
    Gane, Patrick A. C.
    Thormann, Esben
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Frictional forces between hydrophilic and hydrophobic particle coated nanostructured surfacesManuscript (preprint) (Other academic)
  • 279.
    Hansson, Petra M.
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Hormozan, Yashar
    KTH, School of Information and Communication Technology (ICT), Material Physics.
    Brandner, Birgit D.
    Linnros, Jan
    KTH, School of Information and Communication Technology (ICT), Material Physics.
    Claesson, Per Martin
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Swerin, Agne
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Schoelkopf, Joachim
    Gane, Patrick A. C.
    Thormann, Esben
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Hydrophobic pore array surfaces: Wetting and interaction forces in water/ethanol mixtures2013In: Journal of Colloid and Interface Science, ISSN 0021-9797, E-ISSN 1095-7103, Vol. 396, p. 278-286Article in journal (Refereed)
    Abstract [en]

    Interactions between and wetting behavior of structured hydrophobic surfaces using different concentrations of water/ethanol mixtures have been investigated. Silica surfaces consisting of pore arrays with different pore spacings and pore depths were made hydrophobic by silanization. Their static and dynamic contact angles were found to be independent of the pore depth while fewer pores on the surface, i.e. a closer resemblance to a flat surface, gave a lower contact angle. As expected, a higher amount of ethanol facilitated wetting on all the surfaces tested. Confocal Raman microscopy measurements proved both water and ethanol to penetrate into the pores. AFM colloidal probe force measurements clearly showed that formation of air cavitation was hindered between the hydrophobic surfaces in presence of ethanol, and an increase in ethanol concentration was followed by a smaller jump-in distance and a weaker adhesion force. On separation, an immediate jump-out of contact occurred. The measured forces were interpreted as being due to capillary condensation of ethanol between the surfaces giving rise to very unstable cavities immediately rupturing on surface separation.

  • 280. Hao, Shuwei
    et al.
    Shang, Yunfei
    Li, Deyang
    Ågren, Hans
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Yang, Chunhui
    Chen, Guanying
    Enhancing dye-sensitized solar cell efficiency through broadband near-infrared upconverting nanoparticles2017In: Nanoscale, ISSN 2040-3364, E-ISSN 2040-3372, Vol. 9, no 20, p. 6711-6715Article in journal (Refereed)
    Abstract [en]

    The inability to utilize near infrared (NIR) light has posed a stringent limitation for the efficiencies of most single-junction photovoltaic cells such as dye-sensitized solar cells (DSSCs). Here, we describe a strategy to alleviate the NIR light harvesting problem by upconverting non-responsive NIR light in a broad spectral range (over 190 nm, 670-860 nm) to narrow solar-cell-responsive visible emissions through incorporated dye-sensitized upconversion nanoparticles (DSUCNPs). Unlike typically reported UCNPs with narrow and low NIR absorption, the organic dyes (IR783) anchored on the DSUCNP surface were able to harvest NIR photons broadly and efficiently, and then transfer the harvested energy to the inorganic UCNPs (typically reported), entailing an efficient visible upconversion. We show that the incorporation of DSUCNPs into the TiO2 photoanode of a DSSC is able to elevate its efficiency from 7.573% to 8.568%, enhancing the power conversion efficiency by about 13.1%. We quantified that among the relative efficiency increase, 7.1% arose from the contribution of broad-band upconversion in DSUCNPs (about similar to 3.4 times higher than the highest previously reported value of similar to 2.1%), and 6.0% mainly from the scattering effect of DSUCNPs. Our strategy has immediate implications for the use of DSUCNPs to improve the performance of other types of photovoltaic devices.

  • 281.
    Harczuk, Ignat
    et al.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Nagy, B.
    Jensen, F.
    Vahtras, Olav
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Ågren, Hans
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Siberian Federal University, Russian Federation.
    Local decomposition of imaginary polarizabilities and dispersion coefficients2017In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 19, no 30, p. 20241-20250Article in journal (Refereed)
    Abstract [en]

    We present a new way to compute the two-body contribution to the dispersion energy using ab initio theory. By combining the complex polarization propagator method and the LoProp transformation, local contributions to the Casimir-Polder interaction is obtained. The full dispersion energy in dimer systems consisting of pairs of molecules including H2, N2, CO, CH4, pyridine, and benzene is investigated, where anisotropic as well as isotropic models of dispersion are obtained using a decomposition scheme for the dipole-dipole polarizability. It is found that the local minima structure of the π-cloud stacking of the benzene dimer is underestimated by the total molecular dispersion, but is alleviated by the inclusion of atomic interactions via the decomposition scheme. The dispersion energy in the T-shaped benzene dimer system is greatly underestimated by all dispersion models, as compared to high-level quantum calculations. The generalization of the decomposition scheme to higher order multipole polarizability interactions, representing higher order dispersion coefficients, is briefly discussed. It is argued that the incorporation of atomic C6 coefficients in new atomic force fields may have important ramifications in molecular dynamics studies of biomolecular systems.

  • 282.
    Hatamie, Amir
    et al.
    Linköping University, Department of Science and Technology. Linköping University, Department of Physics, Chemistry and Biology, Biosensors and Bioelectronics. Shahid Chamran University, Iran.
    Khan, Azam
    Linköping University, Department of Science and Technology. Linköping University, The Institute of Technology. NED University of Engn and Technology, Pakistan.
    Golabi, Mohsen
    Linköping University, Department of Physics, Chemistry and Biology, Biosensors and Bioelectronics. Linköping University, Faculty of Science & Engineering.
    Turner, Anthony
    Linköping University, Department of Physics, Chemistry and Biology, Biosensors and Bioelectronics. Linköping University, Faculty of Science & Engineering.
    Beni, Valerio
    Linköping University, Department of Physics, Chemistry and Biology, Biosensors and Bioelectronics. Linköping University, Faculty of Science & Engineering.
    Mak, Wing Cheung
    Linköping University, Department of Physics, Chemistry and Biology, Biosensors and Bioelectronics. Linköping University, Faculty of Science & Engineering.
    Sadollah Khani, Azar
    Linköping University, Department of Science and Technology. Linköping University, The Institute of Technology. Shahid Chamran University, Iran.
    Alnoor, Hatim
    Linköping University, Department of Science and Technology. Linköping University, Faculty of Science & Engineering.
    Zargar, Behrooz
    Shahid Chamran University, Iran.
    Bano, Sumaira
    Linköping University, Department of Clinical and Experimental Medicine. Linköping University, Faculty of Medicine and Health Sciences.
    Nour, Omer
    Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.
    Willander, Magnus
    Linköping University, Department of Science and Technology, Physics and Electronics. Linköping University, Faculty of Science & Engineering.
    Zinc Oxide Nanostructure-Modified Textile and Its Application to Biosensing, Photocatalysis, and as Antibacterial Material2015In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 31, no 39, p. 10913-10921Article in journal (Refereed)
    Abstract [en]

    Recently, one-dimensional nanostructures with different morphologies (such as nanowires, nanorods (NRs), and nanotubes) have become the focus of intensive research, because of their unique properties with potential applications. Among them, zinc oxide (ZnO) nanomaterials has been found to be highly attractive, because of the remarkable potential for applications in many different areas such as solar cells, sensors, piezoelectric devices, photodiode devices, sun screens, antireflection coatings, and photocatalysis. Here, we present an innovative approach to create a new modified textile by direct in situ growth of vertically aligned one-dimensional (1D) ZnO NRs onto textile surfaces, which can serve with potential for biosensing, photocatalysis, and antibacterial applications. ZnO NRs were grown by using a simple aqueous chemical growth method. Results from analyses such as X-ray diffraction (XRD) and scanning electron microscopy (SEM) revealed that the ZnO NRs were dispersed over the entire surface of the textile. We have demonstrated the following applications of these multifunctional textiles: (1) as a flexible working electrode for the detection of aldicarb (ALD) pesticide, (2) as a photo catalyst for the degradation of organic molecules (i.e., Methylene Blue and Congo Red), and (3) as antibacterial agents against Escherichia coli. The ZnO-based textile exhibited excellent photocatalytic and antibacterial activities, and it showed a promising sensing response. The combination of sensing, photo catalysis, and antibacterial properties provided by the ZnO NRs brings us closer to the concept of smart textiles for wearable sensing without a deodorant and antibacterial control. Perhaps the best known of the products that is available in markets for such purposes are textiles with silver nanoparticles. Our modified textile is thus providing acceptable antibacterial properties, compared to available commercial modified textiles.

  • 283.
    Hatton, Fiona L.
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Ruda, M.
    Lansalot, M.
    D'Agosto, F.
    Malmström, Eva
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Carlmark, Anna
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Xyloglucan-Functional Latex Particles via RAFT-Mediated Emulsion Polymerization for the Biomimetic Modification of Cellulose2016In: Biomacromolecules, ISSN 1525-7797, E-ISSN 1526-4602, Vol. 17, no 4, p. 1414-1424Article in journal (Refereed)
    Abstract [en]

    Herein, we report a novel class of latex particles composed of a hemicellulose, xyloglucan (XG), and poly(methyl methacrylate) (PMMA), specially designed to enable a biomimetic modification of cellulose. The formation of the latex particles was achieved utilizing reversible addition-fragmentation chain transfer (RAFT) mediated surfactant-free emulsion polymerization employing XG as a hydrophilic macromolecular RAFT agent (macroRAFT). In an initial step, XG was functionalized at the reducing chain end to bear a dithioester. This XG macroRAFT was subsequently utilized in water and chain extended with methyl methacrylate (MMA) as hydrophobic monomer, inspired by a polymerization-induced self-assembly (PISA) process. This yielded latex nanoparticles with a hydrophobic PMMA core stabilized by the hydrophilic XG chains at the corona. The molar mass of PMMA targeted was varied, resulting in a series of stable latex particles with hydrophobic PMMA content between 22 and 68 wt % of the total solids content (5-10%). The XG-PMMA nanoparticles were subsequently adsorbed to a neutral cellulose substrate (filter paper), and the modified surfaces were analyzed by FT-IR and SEM analyses. The adsorption of the latex particles was also investigated by quartz crystal microbalance with dissipation monitoring (QCM-D), where the nanoparticles were adsorbed to negatively charged model cellulose surfaces. The surfaces were analyzed by atomic force microscopy (AFM) and contact angle (CA) measurements. QCM-D experiments showed that more mass was adsorbed to the surfaces with increasing molar mass of the PMMA present. AFM of the surfaces after adsorption showed discrete particles, which were no longer present after annealing (160 °C, 1 h) and the roughness (Rq) of the surfaces had also decreased by at least half. Interestingly, after annealing, the surfaces did not all become more hydrophobic, as monitored by CA measurements, indicating that the surface roughness was an important factor to consider when evaluating the surface properties following particle adsorption. This novel class of latex nanoparticles provides an excellent platform for cellulose modification via physical adsorption. The utilization of XG as the anchoring molecule to cellulose provides a versatile methodology, as it does not rely on electrostatic interactions for the physical adsorption, enabling a wide range of cellulose substrates to be modified, including neutral sources such as cotton and bacterial nanocellulose, leading to new and advanced materials.

  • 284. He, Qinggang
    et al.
    Cheng, Xiao
    Wang, Ying
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Qiao, Ruimin
    Yang, Wanli
    Guo, Jinghua
    Electrochemical and spectroscopic characterization of a dicobalt macrocyclic Pacman complex in the catalysis of the oxygen reduction reaction in acid media2013In: Journal of Porphyrins and Phthalocyanines, ISSN 1088-4246, E-ISSN 1099-1409, Vol. 17, no 4, p. 252-258Article in journal (Refereed)
    Abstract [en]

    The dicobalt complex [Co-2(L-2)] of a Schiff-base pyrrole macrocycle adopts a Pacman structure in solution and the solid state and shows much greater catalytic activity and selectivity for the four-electron oxygen reduction reaction (ORR) than the mononuclear cobalt phthalocyanine (CoPc) counterpart. Soft X-ray absorption spectroscopy (XAS) shows that the Co center in Co-2(L-2) is of the same valence as mononuclear CoPc. However, the former complex shows higher unoccupied Co 3d density which is believed to be beneficial for electron transfers. Furthermore, the XAS data suggests that the crystal fields for Co-2(L-2) and CoPc are different, and that an interaction remains between two Co atoms in Co-2(L-2). DFT calculations imply that the sterically hindered, cofacial structure of the dicobalt complex is critical for the operation of the four-electron reaction pathway during the ORR.

  • 285. He, W
    et al.
    Odnevall Wallinder, Inger
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Corrosion Science.
    Leygraf, Christofer
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Corrosion Science.
    Runoff Rates of Zinc - a Four-Year Field and Laboratory Study: American Society for Testing and Materials2002In: Outdoor Atmospheric Corrosion / [ed] Herbert E Townsend, ASTM International, 2002, p. 216-Chapter in book (Refereed)
  • 286. Hedberg, J.
    et al.
    Karlsson, H. L.
    Hedberg, Y.
    Blomberg, E.
    RISE, SP – Sveriges Tekniska Forskningsinstitut, SP Kemi Material och Ytor, Life Science. KTH Royal Institute of Technology, School of Chemical Science and Engineering, Division of Surface and Corrosion Science.
    Odnevall Wallinder, I.
    The importance of extracellular speciation and corrosion of copper nanoparticles on lung cell membrane integrity2016In: Colloids and Surfaces B: Biointerfaces, ISSN 0927-7765, E-ISSN 1873-4367, Vol. 141, p. 291-300Article in journal (Refereed)
    Abstract [en]

    Copper nanoparticles (Cu NPs) are increasingly used in various biologically relevant applications and products, e.g., due to their antimicrobial and catalytic properties. This inevitably demands for an improved understanding on their interactions and potential toxic effects on humans. The aim of this study was to investigate the corrosion of copper nanoparticles in various biological media and to elucidate the speciation of released copper in solution. Furthermore, reactive oxygen species (ROS) generation and lung cell (A549 type II) membrane damage induced by Cu NPs in the various media were studied. The used biological media of different complexity are of relevance for nanotoxicological studies: Dulbecco's modified eagle medium (DMEM), DMEM+ (includes fetal bovine serum), phosphate buffered saline (PBS), and PBS + histidine. The results show that both copper release and corrosion are enhanced in DMEM+, DMEM, and PBS + histidine compared with PBS alone. Speciation results show that essentially no free copper ions are present in the released fraction of Cu NPs in neither DMEM+, DMEM nor histidine, while labile Cu complexes form in PBS. The Cu NPs were substantially more membrane reactive in PBS compared to the other media and the NPs caused larger effects compared to the same mass of Cu ions. Similarly, the Cu NPs caused much more ROS generation compared to the released fraction only. Taken together, the results suggest that membrane damage and ROS formation are stronger induced by Cu NPs and by free or labile Cu ions/complexes compared with Cu bound to biomolecules.

  • 287.
    Hedberg, Jonas
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Lundin, Maria
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Lowe, Troy
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Blomberg, Eva
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Wold, Susanna
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Odnevall Wallinder, Inger
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Interactions between surfactants and silver nanoparticles of varying charge2012In: Journal of Colloid and Interface Science, ISSN 0021-9797, E-ISSN 1095-7103, Vol. 369, no 1, p. 193-201Article in journal (Refereed)
    Abstract [en]

    The interaction between silvernanoparticles (Ag NPs) of different surface charge and surfactants relevant to the laundry cycle has been investigated to understand changes in speciation, both in and during transport from the washing machine. Ag NPs were synthesized to exhibit either a positive or a negative surface charge in solution conditions relevant for the laundry cycle (pH 10 and pH 7). These particles were characterized in terms of size and surface charge and compared to commercially laser ablated Ag NPs. The surfactants included anionic sodium dodecylbenzenesulfonate (LAS), cationic dodecyltrimethylammoniumchloride (DTAC) and nonionic Berol 266 (Berol). Surfactant–Ag NP interactions were studied by means of dynamic light scattering, Raman spectroscopy, zeta potential, and Quartz Crystal Microbalance. Mixed bilayers of CTAB and LAS were formed through a co-operative adsorption process on positively charged Ag NPs with pre-adsorbed CTAB, resulting in charge reversal from positive to negative zeta potentials. Adsorption of DTAC on negatively charged synthesized Ag NPs and negatively charged commercial Ag NPs resulted in bilayer formation and charge reversal. Weak interactions were observed for nonionic Berol with all Ag NPs via hydrophobic interactions, which resulted in decreased zeta potentials for Berol concentrations above its critical micelle concentration. Differences in particle size were essentially not affected by surfactant adsorption, as the surfactant layer thicknesses did not exceed more than a few nanometers. The surfactant interaction with the Ag NP surface was shown to be reversible, an observation of particular importance for hazard and environmental risk assessments.

  • 288. Hedberg, Y. S.
    et al.
    Pettersson, M.
    Pradhan, S.
    Odnevall Wallinder, I.
    Rutland, Mark W.
    RISE, SP – Sveriges Tekniska Forskningsinstitut, SP Kemi Material och Ytor, Life Science. Department of Surface and Corrosion Science, School of Chemical Science and Engineering, KTH Royal Institute of Technology.
    Persson, C.
    Can Cobalt(II) and Chromium(III) ions released from joint prostheses influence the friction coefficient?2015In: ACS Biomaterial Science and Engineering, ISSN 2373-9878, Vol. 1, no 8, p. 617-620Article in journal (Refereed)
    Abstract [en]

    Cobalt chromium molybdenum alloys (CoCrMo) are commonly used as articulating components in joint prostheses. In this tribocorrosive environment, wear debris and metal ionic species are released and interact with proteins, possibly resulting in protein aggregation. This study aimed to investigate whether this could have an effect on the friction coefficient in a typical material couple, namely CoCrMo-on-polyethylene. It was confirmed that both Co(II) and Cr(III) ions, and their combination, at concentrations relevant for the metal release situation, resulted in protein aggregation and its concomitant precipitation, which increased the friction coefficient. Future studies should identify the clinical importance of these findings.

  • 289. Hedberg, Y. S.
    et al.
    Pradhan, S.
    Cappellini, F.
    Karlsson, M. -E
    Blomberg, Eva
    RISE, SP – Sveriges Tekniska Forskningsinstitut, SP Kemi Material och Ytor, Life Science. Department of Chemistry, Surface and Corrosion Science, KTH Royal Institute of Technology.
    Karlsson, H. L.
    Odnevall Wallinder, I.
    Hedberg, J. F.
    Electrochemical surface oxide characteristics of metal nanoparticles (Mn, Cu and Al) and the relation to toxicity2016In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 1873-3859, Vol. 212, p. 360-371Article in journal (Refereed)
    Abstract [en]

    Most metal nanoparticles (NPs), except noble metal NPs, rapidly form a thin surface oxide in ambient conditions. The protective properties of these oxides improve or worsen depending on the environment, e.g., the human lung. Several properties, including the chemical/electrochemical stability and defect density, determine the capacity of these surface oxides to hinder the bulk metal from further oxidation (corrosion). The aim of this study was to investigate whether electrochemical surface oxide characterization of non-functionalized base metal NPs of different characteristics (Al, Mn and Cu) can assist in understanding their bioaccessibility (metal release) in cell media (DMEM+) and their cytotoxic properties following exposure in lung epithelial (A549) cells. The composition and valence states of surface oxides of metal NPs and their electrochemical activity were investigated using an electrochemical technique based on a graphite paste electrode to perform cyclic voltammetry in buffer solutions and open circuit potential measurements in DMEM+. The electrochemical surface oxide characterization was complemented and verified by Raman spectroscopy, X-ray diffraction, and X-ray photoelectron spectroscopy. The open circuit potential trends in DMEM+ correlated well with metal release results in the same solution, and provided information on the kinetics of oxide dissolution in the case of Cu NPs. Extensive particle agglomeration in cell medium (DMEM+) was observed by means of photon-cross correlation spectroscopy for all metal NPs, with sedimentation taking place very quickly. As a consequence, measurements of the real dose of added non-functionalized metal NPs to cell cultures for cytotoxicity testing from a sonicated stock solution were shown necessary. The cytotoxic response was found to be strongly correlated to changes in physico-chemical and electrochemical properties of the surface oxides of the metal NPs, the most potent being Cu NPs, followed by Mn NPs. No cytotoxicity was observed for Al NPs. The electrochemical surface oxide characterization corresponded well with other tools commonly used for nanotoxicological characterization and provided additional information.

  • 290.
    Hedberg, Yolanda
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Stainless Steel in Biological Environments – Relation between Material Characteristics, Surface Chemistry and Toxicity2012Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Triggered by the regulatory need of the industry to demonstrate safe use of their alloy products from an environmental and health perspective, and by the significant lack of metal release data and its correlation to material and surface characteristics for iron- and chromium-based alloys, a highly interdisciplinary in-depth research effort was undertaken to assess the relation between material/surface characteristics and toxicity with main emphasis on stainless steel alloys. This thesis focuses predominantly on studies made on AISI 316L both as massive sheet and as powder particles, but includes also results for other stainless steel grades and reference metals and metal oxides.

     

    The work comprises multi-analytical bulk and surface characterizations combined with particle characterizations and corrosion investigations, all correlated with in-depth kinetic metal release (bioaccessibility) studies as a function of route of manufacture, powder particle characteristics, surface finish, stainless steel grade, solution composition, pH, acidity and complexation capacity, as well as the presence of proteins. Speciation (chemical form) measurements were in addition conducted of released chromium, and of metal species in the surface oxide. Protein interactions were investigated in terms of adsorption, protein-metal complexation both at the surface and in solution, and the relative strength of protein-stainless steel surface interaction was addressed. In vitro and in vivo toxicological studies were conducted for the same inert-gas-atomized 316L powder sized < 4µm.

     

    Bulk and surface oxide properties, such as phase, structure, morphology, chemical and electrochemical stability, protein-surface interactions, bioavailability of released metals, were all clearly evident to largely influence the metal release process and any induced toxicity. The route of manufacture was shown to strongly influence the bulk and surface oxide characteristics of stainless steel powders, hence also their electrochemical and catalytic properties, as well as the release/dissolution of metals from the powders (Papers VIII, XIII, XIV-XVII). The release of metals from both stainless steel sheets and powders was in general low compared to pure iron or nickel metal, and highly dependent on bulk and surface characteristics, the composition, complexation capacity and buffering capacity (and pH) of the solution, as well as on many experimental factors including time and sonication (Papers VI, VIII, XI, and XVII).

     

    Surface-protein interactions strongly enhanced the release of alloy constituents (Papers IX, XI, and XVII). Iron was preferentially released (manganese in the case of inert-gas-atomized stainless steel powders) (Papers VIII, XI, and XVII). Protein-stainless steel surface interactions were most probably governed by chemisorption at given experimental conditions (Papers XI-XII). A strong protein-adsorption was evident for all stainless steel surfaces investigated, independent of protein charge, size or structure (Paper IX). Protein-metal complexes were formed both at the surface and in solution (Papers X-XII). Differences in protein charge and type resulted in varying degrees of interaction with differences in the extent of enhanced metal release as a consequence (Papers XI-XII). The inert-gas-atomized stainless steel powder sized <4 µm induced neither any significant increase of lysis of erythrocytes (rupture of red blood cells) nor any cytotoxicity, but resulted in a slight DNA damage in in vitro toxicity measurements (Paper VI). No adverse effects were however observed in an in vivo 28-day repeated-dose inhalation study on rats using the same powder (Paper VII).

     

    The most important bulk, surface, particle, and experimental factors governing the bioaccessibility properties of stainless steel were identified and mechanistically elucidated. Detailed knowledge of all factors is essential for accurate hazard or risk assessment of metal alloys and enables read-across possibilities with materials of the same or similar characteristics. However, in cases where data is different from known systems for one factor or more, bioaccessibility data should be generated before any risk assessment is made.

  • 291.
    Hedberg, Yolanda
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Corrosion Science.
    Dromberg, P.
    Water and Sewage Network Investigations, Stockholm Vatten VA AB.
    Odnevall Wallinder, Inger
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Corrosion Science.
    Die Bindekapazität von Entwässerungssystemen für Kupfer von Kupferdächern: Vergleich von Regenwasserkupferkonzentrationen in einem Kupferdachentwässerungssystem und einem Parkplatz2010In: Wasser- /Abwassertechnik, Vol. 3, p. 22-23Article in journal (Other (popular science, discussion, etc.))
  • 292.
    Hedberg, Yolanda
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Corrosion Science.
    Odnevall Wallinder, Inger
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science. KTH, School of Chemical Science and Engineering (CHE), Chemistry, Corrosion Science.
    Protective green patinas on copper in outdoor constructions2011In: Journal of Environmental Protection, ISSN 2152-2197, E-ISSN 2152-2219, Vol. 2, no 7, p. 956-959Article in journal (Refereed)
    Abstract [en]

    The last 15 years of research related to atmospheric corrosion and the release of copper to the environment are shortly summarized. Brown and green patinas with high barrier properties for corrosion are gradually evolved on copper at atmospheric conditions. The corrosion process and repeated dry and wet cycles results in a partial dissolution of cor-rosion products within the patina. Dissolved copper can be released and dispersed into the environment via the action of rainwater, however the major part is rearranged within the patina during drying cycles. The majority of corrosion products formed have a poor solubility, very different from water soluble copper salts. The release process is very slow and takes place independent of patina color. Its extent has only a marginal effect on the adherent patina. Released cop-per rapidly interacts with organic matter and in contact with different surfaces already in the close vicinity of the building, such as drainage systems, storm water pipes, pavements, stone materials and soil systems. These surfaces all have high capacities to retain copper in the runoff water and to reduce its concentration and chemical form to non-available and non-toxic levels for aquatic organisms.

  • 293.
    Hedberg, Yolanda
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Odnevall Wallinder, Inger
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Transformation /dissolution studies on the release of iron and chromium from particles of alloys compared with their pure metals and selected metal oxides2012In: Materials and Corrosion, ISSN 0947-5117, Vol. 63, no 6, p. 481-491Article in journal (Refereed)
    Abstract [en]

    Transformation/dissolution (T/D) data for different Cr- and Fe-based alloys (a FeCr alloy, stainless steel AISI 316L, an alloy side product (SP) from stainless steel production) compared with their pure metals (Cr, Fe) and selected metal oxides (Cr2O3, Fe3O4) was generated and is used throughout the entire REACH assessment documentation of chromium metal and ferrochromium alloys to derive conclusions regarding their acute and chronic ecotoxicity hazard classification. Short and long term tests were conducted to assess data for acute and chronic aquatic toxicity following the recognized standardized T/D protocol. Tests were performed in media of different pH (pH 6.0 and pH 8.0), time periods, and solution composition, also investigating the effect of different experimental parameters. Generated data elucidates the complexity of the metal release process and its dependence on many interacting material-, surface-, and experimental factors as well as on the chemistry of the metalwater system being metal species specific. It is evident that the extent of metal release cannot be predicted by either the bulk or the surface composition, and that metal speciation measurements of released metals are essential to assess aquatic toxicity induced by metal/alloy particles. Observed released Fe and Cr concentrations were significantly lower than reported acute and chronic ecotoxicological endpoints.

  • 294.
    Hedberg, Yolanda S.
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Hedberg, Jonas F.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Herting, Gunilla
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Goidanich, Sara
    Odnevall Wallinder, Inger
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Critical Review: Copper Runoff from Outdoor Copper Surfaces at Atmospheric Conditions2014In: Environmental Science and Technology, ISSN 0013-936X, E-ISSN 1520-5851, Vol. 48, no 3, p. 1372-1381Article, review/survey (Refereed)
    Abstract [en]

    This review on copper runoff dispersed from unsheltered naturally patinated copper used for roofing and facades summarizes and discusses influencing factors, available literature, and predictive models, and the importance of fate and speciation for environmental risk assessment. Copper runoff from. outdoor surfaces is predominantly governed by electrochemical and chemical reactions and is highly dependent on given exposure conditions (size, inclination, geometry, degree of sheltering, and orientation), surface parameters (age, patina composition, and thickness), and site-specific environmental conditions (gaseous pollutants, chloride, rainfall characteristics (amount, intensity, pH), wind direction, temperature, time of wetness, season). The corrosion rate cannot be used to assess the runoff rate. The extent of released copper varies largely between different rain events and is related to dry and wet periods, dry deposition prior to the rain event and prevailing rain and patina characteristics. Interpretation and use of copper runoff data for environmental risk assessment and management need therefore to consider site-specific factors and focus on average data of long-term studies (several years). Risk assessments require furthermore that changes in copper speciation, bioavailability aspects, and potential irreversible retention on solid surfaces are considered, factors that determine the environmental fate of copper runoff from outdoor surfaces.

  • 295.
    Hedberg, Yolanda S.
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Lidén, Carola
    Chromium(III) and chromium(VI) release from leather during 8 months of simulated use2016In: Contact Dermatitis, ISSN 0105-1873, E-ISSN 1600-0536, Vol. 75, no 2, p. 82-88Article in journal (Refereed)
    Abstract [en]

    Background. Chromium ( Cr) release from Cr-tanned leather articles is amajor cause of Cr contact dermatitis. It has been suggested that Cr( VI) release from leather is not necessarily an intrinsic property of the leather, but is strongly dependent on environmental conditions. Objectives. To test this hypothesis for long-term ( 8 months) simulated use. Materials and methods. The release of total Cr and Cr( VI) from Cr-tanned, unfinished leather was analysed in subsequent phosphate buffer ( pH 8.0) immersions for a period of 7.5 months. The effect of combined ultraviolet treatment and alkaline solution ( pH 12.1) was tested. Dry storage [ 20% relative humidity ( RH)] was maintained between immersions. Atomic absorption spectroscopy, X-ray fluorescence and diphenylcarbazide tests were used. Results. Cr( VI) release was dependent on previous dry storage or alkaline treatment, but not on duration or number of previous immersions. Cr(III) release decreased with time. Fifty-two percent of the total Cr released during the last immersion period was Cr( VI). Cr( VI) release exceeded 9 mg/kg in all immersion periods except in the first 10-day immersion ( 2.6mg/kg). Conclusions. Cr( VI) release is primarily determined by environmental factors ( RH prior to immersion, solution pH, and antioxidant content). The RH should be kept low prior to testing Cr( VI) release from leather.

  • 296.
    Heinze, Thomas
    et al.
    Friedrich Schiller University of Jena.
    et al., et al.
    Friedrich Schiller University of Jena.
    Cellulose Carbonates: A Platform for Promising Biopolymer Derivatives with Multifunctional Capabilities2016Conference paper (Other academic)
    Abstract [en]

    In addition to cellulose tosylates (Heinze et al 2016), cellulose carbonates represent a new type of platform compounds that open new possibilities for the design of advanced materials based on the most important renewable resource cellulose. In addition, the synthesis concept can be used for polysaccharides in general that could be proofed for starch and dextran carbonates. In the presentation, the efficient preparation of well-soluble cellulose carbonates is discussed based on own research program about organo-soluble and reactive polysaccharide derivatives. Homogeneous procedures are most efficient applying typical cellulose solvents including N,N-dimethylacetamide (DMAc)/LiCl and ionic liquids (IL) in combination with organic solvents like pyridine. Even products with complete functionalization of all hydroxyl groups are available (degree of substitution, DS 3). The cellulose carbonates are commercially available from a start-up company and are well suitable for homogeneous conversion with nucleophilic compounds in particular with amines. They are easily soluble in organic solvents; thus, the time-consuming and tricky dissolution of cellulose in complex solvents can be omitted. The synthesis and aminolysis of cellulose carbonates with low, intermediate, and high DS and the evaluation of this chemistry with respect to specific challenges will be exemplarily discussed. Functional cellulose carbamates, obtained from cellulose phenyl carbonate by aminolysis, show the potential use of this class of celluloses. Immunoassays, zwitterionic polymers, products for laundry applications are included as representative examples regarding properties and application of the new cellulose-based products (Elschner and Heinze 2015) 

  • 297.
    Hellander, Stefan
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Computational Science.
    Hellander, Andreas
    Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology, Computational Science.
    Petzold, Linda
    University of California, Department of Computer Science.
    Mesoscopic-microscopic spatial stochastic simulation with automatic system partitioning2017In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 147, no 23, article id 234101Article in journal (Refereed)
    Abstract [en]

    The reaction-diffusion master equation (RDME) is a model that allows for efficient on-lattice simulation of spatially resolved stochastic chemical kinetics. Compared to off-lattice hard-sphere simulations with Brownian dynamics or Green's function reaction dynamics, the RDME can be orders of magnitude faster if the lattice spacing can be chosen coarse enough. However, strongly diffusion-controlled reactions mandate a very fine mesh resolution for acceptable accuracy. It is common that reactions in the same model differ in their degree of diffusion control and therefore require different degrees of mesh resolution. This renders mesoscopic simulation inefficient for systems with multiscale properties. Mesoscopic-microscopic hybrid methods address this problem by resolving the most challenging reactions with a microscale, off-lattice simulation. However, all methods to date require manual partitioning of a system, effectively limiting their usefulness as "black-box" simulation codes. In this paper, we propose a hybrid simulation algorithm with automatic system partitioning based on indirect a priori error estimates. We demonstrate the accuracy and efficiency of the method on models of diffusion-controlled networks in 3D.

    The full text will be freely available from 2018-12-21 09:05
  • 298.
    Hellström, Lisbeth
    et al.
    Mid Sweden University, Faculty of Science, Technology and Media, Department of Natural Sciences, Engineering and Mathematics.
    Carlberg, Torbjörn
    Mid Sweden University, Faculty of Science, Technology and Media, Department of Natural Sciences, Engineering and Mathematics.
    Engstrand, Per
    Mid Sweden University, Faculty of Science, Technology and Media, Department of Natural Sciences, Engineering and Mathematics.
    Gradin, Per
    Mid Sweden University, Faculty of Science, Technology and Media, Department of Natural Sciences, Engineering and Mathematics.
    Gregersen, Øyvind
    Department of chemical engineering, NTNU, Norway.
    Collimated chipping technology in order to reduce the energy consumption in mechanical pulping2011In: Proceeding for International Mechanical Pulping Conference, Xi'an, P.R. of China, 2011, p. 457-460Conference paper (Other academic)
    Abstract [en]

    It has recently been shown that it is possible to improve the energy efficiency during first stage TMP (thermomechanical pulp) refining by utilizing a modified chipping method (collimated chipping). A patent application regarding this method has been filed and is pending. The modification consists in that the spout angle i.e. the angle between the fibre direction of the wood specimen and the cutting plane, is increased. This paper reports the differences in properties of IMP refined from chips produced at two different spout angles i.e. 30 and 50 with and without the addition of sodium bisulphite (NaHSO3) to the dilution water. It was found that the specific energy input for a certain CSF (Canadian Standard Freeness) value was lower for chips produced at spout 50 but that the addition of chemicals to the dilution water had no influence on the specific energy value for a given CSF value. However, the tensile index and specific light scattering coefficient was substantially higher for handsheets made of the pulp refined from chips produced at spout angle 50 and with NaHSO3 added compared to handsheets from pulp made from 30 and 50 chips without chemicals added.

  • 299.
    Hernell, Olle
    Umeå University, Faculty of Medicine, Department of Medical Biochemistry and Biophysics.
    Den humana mjölkens lipaser: egenskaper och fysiologiska aspekter1974Doctoral thesis, comprehensive summary (Other academic)
    Abstract [sv]

    I avhandlingen visas att:

    1.  Human mjölk innehåller två lipaser. Det ena är ett serum-stimulerat lipas (lipoprotein lipas). Lipoprotein lipaser är enzymer som har en central roll i den normala katabolismen av de triglyceridrika plasma- lipoproteinerna. Lipaset har sannolikt inte någon fysiologisk funktion i mjölken. En metod beskrivs med vilken lipaset har renats ca 9 500 gånger från mjölk.

    2.  Det serum-stimulerade lipaset från human mjölk har de klassiska egen­skaperna för ett serum-stimulerat lipas (lipoprotein lipas). Med en immunologisk metod visas att lipaset korsreagerar med motsvarande lipaser i bovin mjölk och human postheparin plasma. Slutsatsen är att det serum-stimulerade lipaset i human mjölk är väl värt att studera eftersom det mycket väl kan ha många egenskaper gemensamma med de fysiologiskt aktiva och viktiga humana serum-stimulerade lipaserna.

    3.  Det andra lipaset i human mjölk, det gallsalt-stimulerade lipaset, har en låg substratspecificitet. Gallsalter stimulerar enzymaktiviteten mot alla substrat som testats. Mot mjölkens egna triglycerider är lipaset helt inaktivt i frånvaro av gallsalter. I närvaro av gall- salter spjälkar lipaset alla tre esterbindningarna i triglycerid- molekylen så att slutprodukterna blir fria fettsyror och glycerol.

    4.  Gallsalter skyddar lipaset mot olika typer av inaktivering, t ex mot inaktivering av tarmens proteinnedbrytande enzymer. Det är sanno­likt att gallsalternas effekt beror på att de direkt interagerar med enzymproteinet. Lipaset visas ha sådana egenskaper att det väsentligt skulle kunna bidraga till den spjälkning av mjölktriglyceriderna som sker i tarmen hos den nyfödde.

  • 300.
    Herting, Gunilla
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Jiang, Tao
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Sjöstedt, Carin
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Odnevall Wallinder, Inger
    KTH, School of Chemical Science and Engineering (CHE), Chemistry, Surface and Corrosion Science.
    Release of Si from Silicon, a Ferrosilicon (FeSi) Alloy and a Synthetic Silicate Mineral in Simulated Biological Media2014In: PLoS ONE, ISSN 1932-6203, E-ISSN 1932-6203, Vol. 9, no 9, p. e107668-Article in journal (Refereed)
    Abstract [en]

    Unique quantitative bioaccessibility data has been generated, and the influence of surface/material and test media characteristics on the elemental release process were assessed for silicon containing materials in specific synthetic body fluids at certain time periods at a fixed loading. The metal release test protocol, elaborated by the KTH team, has previously been used for classification, ranking, and screening of different alloys and metals. Time resolved elemental release of Si, Fe and Al from particles, sized less than 50 mm, of two grades of metallurgical silicon (high purity silicon, SiHG, low purity silicon, SiLG), an alloy (ferrosilicon, FeSi) and a mineral (aluminium silicate, AlSi) has been investigated in synthetic body fluids of varying pH, composition and complexation capacity, simple models of for example dermal contact and digestion scenarios. Individual methods for analysis of released Si (as silicic acid, Si(OH)(4)) in synthetic body fluids using GF-AAS were developed for each fluid including optimisation of solution pH and graphite furnace parameters. The release of Si from the two metallurgical silicon grades was strongly dependent on both pH and media composition with the highest release in pH neutral media. No similar effect was observed for the FeSi alloy or the aluminium silicate mineral. Surface adsorption of phosphate and lactic acid were believed to hinder the release of Si whereas the presence of citric acid enhanced the release as a result of surface complexation. An increased presence of Al and Fe in the material (low purity metalloid, alloy or mineral) resulted in a reduced release of Si in pH neutral media. The release of Si was enhanced for all materials with Al at their outermost surface in acetic media.

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