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  • 251.
    Friedman, Ran
    et al.
    Department of Biochemistry, University of Zürich, Winterthurerstrasse 190, CH-8057 Zürich .
    Caflisch, A
    Discovery of plasmepsin inhibitors by fragment-based docking and consensus scoring2009In: ChemMedChem, ISSN 1860-7179, E-ISSN 1860-7187, Vol. 4, no 8, p. 1317-1326Article in journal (Refereed)
    Abstract [en]

    Plasmepsins (PMs) are essential proteases of the plasmodia parasites and are therefore promising targets for developing drugs against malaria. We have discovered six inhibitors of PM II by high-throughput fragment-based docking of a diversity set of ∼40 000 molecules, and consensus scoring with force field energy functions. Using the common scaffold of the three most active inhibitors (IC50=2–5 μM), another seven inhibitors were identified by substructure search. Furthermore, these 13 inhibitors belong to at least three different classes of compounds. The in silico approach was very effective since a total of 13 active compounds were discovered by testing only 59 molecules in an enzymatic assay. This hit rate is about one to two orders of magnitude higher than those reported for medium- and high-throughput screening techniques in vitro. Interestingly, one of the inhibitors identified by docking was halofantrine, an antimalarial drug of unknown mechanism. Explicit water molecular dynamics simulations were used to discriminate between two putative binding modes of halofantrine in PM II.

  • 252. Friedman, Ran
    et al.
    Caflisch, A
    Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences.
    Pepsinogen-like activation intermediate of plasmepsin II revealed by molecular dynamics analysis2008In: Proteins: Structure, Function, and Bioinformatics, ISSN 0887-3585, E-ISSN 1097-0134, Vol. 73, no 4, p. 814-827Article in journal (Refereed)
  • 253.
    Friedman, Ran
    et al.
    University of Zürich, Switzerland.
    Caflisch, A.
    The Protonation State of the Catalytic Aspartates in Plasmepsin II2007In: FEBS Letters, ISSN 0014-5793, E-ISSN 1873-3468, Vol. 581, p. 4120-4124Article in journal (Refereed)
  • 254. Fronzoni, Giovanna
    et al.
    Baseggio, Oscar
    Stener, Mauro
    Hua, Weijie
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Tian, Guangjun
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Luo, Yi
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. University of Science and Technology of China.
    Apicella, Barbara
    Alfe, Michela
    de Simone, Monica
    Kivimäki, Antti
    Coreno, Marcello
    Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene2014In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 141, no 4, p. 044313-Article in journal (Refereed)
    Abstract [en]

    We performed a combined experimental and theoretical study of the C1s Near-Edge X-ray Absorption Fine-Structure (NEXAFS) spectroscopy and X-ray Photoelectron Spectroscopy in the gas phase of two polycyclic aromatic hydrocarbons (phenanthrene and coronene), typically formed in combustion reactions. In the NEXAFS of both molecules, a double-peak structure appears in the C1s -> LUMO region, which differ by less than 1 eV in transition energies. The vibronic coupling is found to play an important role in such systems. It leads to weakening of the lower-energy peak and strengthening of the higher-energy one because the 0 - n (n > 0) vibrational progressions of the lower-energy peak appear in nearly the same region of the higher-energy peak. Vibrationally resolved theoretical spectra computed within the Frank-Condon (FC) approximation and linear coupling model agree well with the high-resolution experimental results. We find that FC-active normal modes all correspond to in-plane vibrations.

  • 255.
    Fröberg, Henric
    Linköping University, Department of Physics, Chemistry and Biology, Chemistry. Linköping University, The Institute of Technology.
    A metaproteomics-based method for environmental assessment: A pilot study2013Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesis
    Abstract [en]

    Metaproteomics, as a proteomic approach to analyse environmental samples, is a new and expanding field of research. The field promises new ways of determining the status of the organisms present in a sample, and could provide additional information compared to metagenomics. Being a novel field of research, robust methods and protocols have not yet been established. In this thesis, we examine several methods for a reliable extraction of protein from soil and periphyton samples. The extraction should preferably be fast, compatible with downstream analysis by mass spectrometry and extract proteins in proportion to their presence in the original sample. A variety of methods and buffers were used to extract proteins from soil and periphyton samples. Concentration determinations showed that all of these methods extracted enough protein for further analysis. For purification and digestion of the samples, several methods were used. The purified samples were analysed on three different mass spectrometers, with the Orbitrap Velos Pro delivering the best results. The results were matched against four genomic and metagenomic databases for identification of proteins, of which the UniProt/SwissProt database gave the best result. A maximum of 52 proteins were identified from periphyton samples when searching against UniProt/SwissProt with strict settings, of which the majority were highly conserved proteins. The main limitation for this type of work is currently the lack of proper metagenomic databases.

  • 256.
    Fu, Qiang
    et al.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Luo, Yi
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Active sites of Pd-doped flat and stepped Cu(111) surfaces for H 2 dissociation in heterogeneous catalytic hydrogenation2013In: ACS Catalysis, ISSN 2155-5435, Vol. 3, no 6, p. 1245-1252Article in journal (Refereed)
    Abstract [en]

    It has been shown in recent experiments that the Cu(111) surface doped by a small amount of Pd atoms can exhibit excellent catalytic performance toward the dissociation of H2 molecules. Here we performed systematic first-principles calculations to investigate the corresponding mechanism. Our results clearly demonstrate that a very small number of Pd atoms in the subsurface layer can effectively reduce the energy barrier of H2 dissociation, making the ensembles composed of the surface and contiguous subsurface Pd atoms as the active sites. The catalytic activity can be further improved if the Pd atoms are doped in the stepped Cu surfaces. The impact of the subsurface Pd atoms comes from an enhanced surface-adsorbate interaction caused by adjusting the electronic structure of the substrate. The important role played by the subsurface atoms offers an efficient approach to finely tune the surface activity by a very limited number of atoms. Our findings should be very useful for understanding and improving the catalytic properties of alloy systems for the industrially important hydrogenation reactions.

  • 257.
    Fu, Yao
    et al.
    Zhejiang Univ, Ctr Chem High Performance & Novel Mat, Dept Chem, Hangzhou 310027, Zhejiang, Peoples R China. u, Yao.
    Kang, Zhengzhong
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Zhejiang Univ, Dept Chem, Hangzhou 310027, Zhejiang, Peoples R China.
    Yin, Jinglin
    Cao, Weicheng
    Tu, Yaoquan
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Wang, Qi
    Kong, Xueqian
    Duet of Acetate and Water at the Defects of Metal-Organic Frameworks2019In: Nano letters (Print), ISSN 1530-6984, E-ISSN 1530-6992, Vol. 19, no 3, p. 1618-1624Article in journal (Refereed)
    Abstract [en]

    Metal-organic frameworks (MOFs) are porous crystalline materials with promising applications in molecular adsorption, separation, and catalysis. It has been discovered recently that structural defects introduced unintentionally or by design could have a significant impact on their properties. However, the exact chemical composition and structural evolution under different conditions at the defects are still under debate. In this study, we performed multidimensional solid-state nuclear magnetic resonance (SSNMR) coupled with computer simulations to elucidate an important scenario of MOF defects, uncovering the dynamic interplay between residual acetate and water. Acetate, as a defect modulator, and water, as a byproduct, are prevalent defect-associated species, which are among the key factors determining the reactivity and stability of defects. We discovered that acetate molecules coordinate to a single metal site monodentately and pair with water at the neighboring position. The acetates are highly flexible, which undergo fast libration as well as a slow kinetic exchange with water through dynamic hydrogen bonds. The dynamic processes under variable temperatures and different hydration levels have been quantitatively analyzed across a broad time scale from microseconds to seconds. The integration of SSNMR and computer simulations allows a precision probe into defective MOF structures with intrinsic dynamics and disorder.

  • 258.
    Gabrielsson, Erik
    et al.
    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.
    Ellis, Hanna
    Feldt, Sandra
    Tian, Haining
    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.
    Boschloo, Gerrit
    Hagfeldt, Anders
    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.
    Convergent/Divergent Synthesis of a Linker-Varied Series of Dyes for Dye-Sensitized Solar Cells Based on the D35 Donor2013In: Advanced Energy Materials, ISSN 1614-6832, Vol. 3, no 12, p. 1647-1656Article in journal (Refereed)
    Abstract [en]

    A series of four new dyes, based on the D35 type donor moiety with varied linker units, is synthesized using a facile convergent/divergent method, enabled by an improved synthesis of the D35 donor. The dyes are evaluated in dye sensitized solar cells with Co(II/III)(bpy)(3)-based electrolytes. By extending the linker fragment, higher photocurrents and solar energy conversion efficiencies are achieved. It is also found that the linker unit plays a crucial role in maintaining a high open-circuit photovoltage. Based on the photovoltaic performance it is concluded that the hexylthiophene unit is the most suitable for this purpose, as it allows further enhancement of the already high open-circuit voltage of D35 to 0.92 V. The best dye in this series reaches an efficiency of 6.8%.

  • 259. Gadjieva, Rena
    et al.
    Mamedov, Fikret
    Albertsson, Per-Åke
    Styring, Stenbjörn
    Fractionation of the thylakoid membranes from tobacco. A tentative isolation of “end membrane” and purified “stroma lamellae” membranes1999In: Biochimica et Biophysica Acta - Bioenergetics, ISSN 0005-2728, E-ISSN 1879-2650, Vol. 1411, p. 92-100Article in journal (Refereed)
  • 260. Gadjieva, Rena
    et al.
    Mamedov, Fikret
    Renger, Gernot
    Styring, Stenbjörn
    Interconversion of low and high potential forms of cytochrome b559 in tris-washed photosystem II membranes under aerobic/anaerobic conditions1999In: Biochemistry, ISSN 0006-2960, E-ISSN 1520-4995, Biochem, Vol. 38, p. 10578-10584Article in journal (Refereed)
  • 261.
    Galushin, Sergey
    et al.
    KTH, School of Engineering Sciences (SCI), Physics, Nuclear Power Safety. AlbaNova Univ Ctr, SE-10691 Stockholm, Sweden.
    Kudinov, Pavel
    KTH, School of Engineering Sciences (SCI), Physics, Nuclear Power Safety. AlbaNova Univ Ctr, SE-10691 Stockholm, Sweden.
    Sensitivity analysis of debris properties in lower plenum of a Nordic BWR2018In: Nuclear Engineering and Design, ISSN 0029-5493, E-ISSN 1872-759X, Vol. 332, p. 374-382Article in journal (Refereed)
    Abstract [en]

    Severe accident management (SAM) in Nordic Boiling Water Reactors (BWR) employs ex-vessel core debris coolability. The melt released from the vessel is poured into a deep pool of water and is expected to fragment, quench, and form a coolable debris bed. Success of the strategy is contingent upon the melt release mode from the vessel, which determine conditions for (i) the debris bed coolability, (ii) steam explosion that present credible threats to containment integrity. Melt release conditions are recognized as the major source of uncertainty in quantification of the risk of containment failure in Nordic BWRs. The characteristics of melt release are determined by the in-vessel accident scenarios and phenomena, subject to aleatory and epistemic uncertainties respectively. Specifically, properties of the debris relocated into the lower head determine conditions for the corium interactions with the vessel structures (such as instrumentation guide tubes IGTs, control rod guide tubes CRGTs), vessel failure and melt release. This work is focused on the evaluation of uncertainty in core degradation progression and its effect on the resultant properties of relocated debris in lower plenum of Nordic BWR. We use MELCOR code for prediction of the accident progression. The main goal of this paper is to characterize the range of possible debris properties in lower plenum and its sensitivity towards different modelling parameters, which is of paramount importance for the analysis of in-vessel debris coolability and vessel failure mode in the risk assessment framework.

  • 262.
    Gao, Jiajia
    et al.
    KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD.
    El-Zohry, Ahmed M.
    Uppsala Univ, Angstrom Lab, Dept Chem, Box 523, SE-75120 Uppsala, Sweden..
    Trilaksana, Herri
    Flinders Univ S Australia, Flinders Ctr NanoScale Sci & Technol CNST, Adelaide, SA 5042, Australia..
    Gabrielsson, Erik
    Dyenamo AB, Greenhouse Labs, Tekn Ringen 38A, SE-11428 Stockholm, Sweden..
    Leandri, Valentina
    KTH, School of Engineering Sciences (SCI), Applied Physics.
    Ellis, Hanna
    Uppsala Univ, Angstrom Lab, Dept Chem, Box 523, SE-75120 Uppsala, Sweden..
    D'Amario, Luca
    Uppsala Univ, Angstrom Lab, Dept Chem, Box 523, SE-75120 Uppsala, Sweden..
    Safdari, Majid
    KTH, School of Engineering Sciences (SCI), Applied Physics.
    Gardner, James M.
    KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD. KTH, School of Engineering Sciences (SCI), Applied Physics.
    Andersson, Gunther
    Flinders Univ S Australia, Flinders Ctr NanoScale Sci & Technol CNST, Adelaide, SA 5042, Australia..
    Kloo, Lars
    KTH, School of Chemical Science and Engineering (CHE), Centres, Centre of Molecular Devices, CMD. KTH, School of Engineering Sciences (SCI), Applied Physics.
    Light-Induced Interfacial Dynamics Dramatically Improve the Photocurrent in Dye-Sensitized Solar Cells: An Electrolyte Effect2018In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 10, no 31, p. 26241-26247Article in journal (Refereed)
    Abstract [en]

    A significant increase in the photocurrent generation during light soaking for solar cells sensitized by the triphenylamine-based D-pi-A organic dyes (PD2 and LEG1) and mediated by cobalt bipyridine redox complexes has been observed and investigated. The crucial role of the electrolyte has been identified in the performance improvement. Control experiments based on a pretreatment strategy reveals TBP as the origin. The increase in the current and IPCE has been interpreted by the interfacial charge-transfer kinetics studies. A slow component in the injection kinetics was exposed for this system. This change explains the increase in the electron lifetime and collection efficiency. Photoelectron spectroscopic measurements show energy shifts at the dye/TiO2 interface, leading us to formulate a hypothesis with respect to an electrolyte induced dye reorganization at the surface.

  • 263.
    Gao, Jiajia
    et al.
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden.
    Yang, Wenxing
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    El-Zohry, Ahmed M.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.
    Prajapati, Govind Kumar
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden.
    Fang, Yuan
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden.
    Dai, Jing
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden.
    Hao, Yan
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden.
    Leandri, Valentina
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden.
    Svensson, Per H.
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden;RISE Surface Proc Formulat, Forskargatan 20j, SE-15136 Sodertalje, Sweden.
    Furao, Istvan
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden.
    Boschloo, Gerrit
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry.
    Lund, Torben
    Roskilde Univ, Dept Sci & Environm, DK-4000 Roskilde, Denmark.
    Kloo, Lars
    KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden.
    Light-induced electrolyte improvement in cobalt tris(bipyridine)-mediated dye-sensitized solar cells2019In: Journal of Materials Chemistry A, ISSN 2050-7488, Vol. 7, no 33, p. 19495-19505Article in journal (Refereed)
    Abstract [en]

    Lithium-ion-free tris(2,2 '-bipyridine) Co(ii/iii)-mediated electrolytes have previously been proposed for long-term stable dye-sensitized solar cells (DSSCs). Such redox systems also offer an impressive DSSC performance improvement under light soaking exposure, manifested by an increase in photocurrent and fill factor without the expense of decreasing photovoltage. Kinetic studies show that charge transfer and ion diffusion at the electrode/electrolyte interface are improved due to the light exposure. Control experiments reveal that the light effect is unambiguously associated with electrolyte components, [Co(bpy)(3)](3+) and the Lewis-base additive tert-butylpyridine (TBP). Electrochemical and spectroscopic investigation of the [Co(bpy)(3)](3+)/TBP mixtures points out that the presence of TBP, which retards the electrolyte diffusion, however causes an irreversible redox reaction of [Co(bpy)(3)](3+) upon light exposure that improves the overall conductivity. This discovery not only provides a new strategy to mitigate the typical J(sc)-V-oc trade-off in Co(ii/iii)-mediated DSSCs but also highlights the importance of investigating the photochemistry of a photoelectrochemical system.

  • 264.
    Gao, Li
    et al.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Sun, Xianqiang
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Tu, Yaoquan
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Ågren, Hans
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Eriksson, Leif A.
    Modification of the anticancer drug tamoxifen to avoid CYP2D6 polymorphism2013In: Canadian journal of chemistry (Print), ISSN 0008-4042, E-ISSN 1480-3291, Vol. 91, no 9, p. 916-924Article in journal (Refereed)
    Abstract [en]

    The prodrug tamoxifen (TAM) is the most widely used drug to treat breast cancer, and is metabolised to the active 4-hydroxy derivatives dominantly by hepatic CYP2D6. However, the application to patients with different polymorphic CYP2D6 has been under debate, because the efficacy of TAM is suspected to be suppressed in patients who have diminished CYP2D6 activity, resulting in inadequate active metabolites. We here propose modified structures, such as 4-methylTAM, which is highly possible to be activated by CYP3A, the most abundant CYP isoforms in the liver, whereby the genetic polymorphism of CYP2D6 is avoided. The diversity of CYP catalyzed metabolic paths for TAM and its derivatives are studied by quantum chemistry calculations on the reaction energies of the initial H atom abstraction steps. The ability of forming DNA adducts is compared through the formation enthalpy of the carbocation intermediate. The results suggest that the modified structures are safe with regard to forming DNA adducts and may be used as prodrugs in a wide range of patients, due to CYP3A, rather than CYP2D6, mediated activation.

  • 265.
    Gatty, M. Gilbert
    et al.
    Uppsala Univ, Dept Chem, Angstrom Lab, Phys Chem, Box 523, S-75120 Uppsala, Sweden..
    Pullen, S.
    Uppsala Univ, Dept Chem, Angstrom Lab, Phys Chem, Box 523, S-75120 Uppsala, Sweden..
    Sheibani, Esmaeil
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Organic chemistry.
    Tian, H.
    Uppsala Univ, Dept Chem, Angstrom Lab, Phys Chem, Box 523, S-75120 Uppsala, Sweden..
    Ott, S.
    Uppsala Univ, Dept Chem, Angstrom Lab, Phys Chem, Box 523, S-75120 Uppsala, Sweden..
    Hammarstrom, L.
    Uppsala Univ, Dept Chem, Angstrom Lab, Phys Chem, Box 523, S-75120 Uppsala, Sweden..
    Direct evidence of catalyst reduction on dye and catalyst co-sensitized NiO photocathodes by mid-infrared transient absorption spectroscopy2018In: Chemical Science, ISSN 2041-6520, E-ISSN 2041-6539, Vol. 9, no 22, p. 4983-4991Article in journal (Refereed)
    Abstract [en]

    Co-sensitization of molecular dyes and catalysts on semiconductor surfaces is a promising strategy to build photoelectrodes for solar fuel production. In such a photoelectrode, understanding the charge transfer reactions between the molecular dye, catalyst and semiconductor material is key to guide further improvement of their photocatalytic performance. Herein, femtosecond mid-infrared transient absorption spectroscopy is used, for the first time, to probe charge transfer reactions leading to catalyst reduction on co-sensitized nickel oxide (NiO) photocathodes. The NiO films were co-sensitized with a molecular dye and a proton reducing catalyst from the family of [FeFe](bdt)(CO)(6) (bdt = benzene-1,2-dithiolate) complexes. Two dyes were used: an organic push-pull dye denoted E2 with a triarylamine-oligothiophene-dicyanovinyl structure and a coumarin 343 dye. Upon photo-excitation of the dye, a clear spectroscopic signature of the reduced catalyst is observed a few picoseconds after excitation in all co-sensitized NiO films. However, kinetic analysis of the transient absorption signals of the dye and reduced catalyst reveal important mechanistic differences in the first reduction of the catalyst depending on the co-sensitized molecular dye (E2 or C343). While catalyst reduction is preceded by hole injection in NiO in C343-sensitized NiO films, the singly reduced catalyst is formed by direct electron transfer from the excited dye E2* to the catalyst in E2-sensitized NiO films. This change in mechanism also impacts the lifetime of the reduced catalyst, which is only ca. 50 ps in E2-sensitized NiO films but is >5 ns in C343-sensitized NiO films. Finally, the implication of this mechanistic study for the development of better co-sensitized photocathodes is discussed.

  • 266. Gebauer, Denis
    et al.
    Oliynyk, Vitaliy
    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.
    Sort, Jordi
    KTH, School of Biotechnology (BIO), Glycoscience.
    Zhou, Qi
    KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    Bergstrom, Lennart
    Salazar-Alvarez, German
    KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
    A transparent hybrid of nanocrystalline cellulose and amorphous calcium carbonate nanoparticles2011In: NANOSCALE, ISSN 2040-3364, Vol. 3, no 9, p. 3563-3566Article in journal (Refereed)
    Abstract [en]

    Nanocellulose hybrids are promising candidates for biodegradable multifunctional materials. Hybrids of nanocrystalline cellulose (NCC) and amorphous calcium carbonate (ACC) nanoparticles were obtained through a facile chemical approach over a wide range of compositions. Controlling the interactions between NCC and ACC results in hard, transparent structures with tunable composition, homogeneity and anisotropy.

  • 267.
    Geng, Dawei
    Örebro University, School of Science and Technology.
    Gas chromatography-atmospheric pressure chemical ionization-tandem mass spectrometry methods for the determination of environmental contaminants2016Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    The recent developments and improvements of instrumental methods for the analyses of the environmental contaminants, especially the persistent organic pollutants (POPs), have made it possible to detect and quantify these at very low concentrations in environmental and biotic matrices.

    The main objective of this thesis is to demonstrate the capability of the atmospheric pressure chemical ionization technique (APCI), using gas chromatography coupled to tandem mass spectrometry for the determination of a wide range of environmental contaminants, including the POPs regulated by Stockholm Convention, such as polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs), polychlorinated biphenyls (PCBs), polybrominated diphenyl ethers (PBDEs), but also the derivates of PBDEs and novel brominated flame retardants (NBFRs).

    The APCI was operated in charge transfer condition, preferably producing molecular ions. Multiple reaction monitoring (MRM) experiments were optimized by adjusting cone voltage, collision energy and dwell time. Optimization of source parameters, such as gas flows and temperatures was also performed. Low concentration standards were analyzed, achieving a visible chromatographic peak for 2 fg 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) demonstrating the excellent sensitivity of the system. Adequate linearity and repeatability were observed for all the studied compounds. The performance of APCI methods was validated against the conventional methods using gas chromatography coupled to high resolution mass spectrometry for chlorinated compounds in a wide range of matrices including environmental, air, human and food matrices.

    The GC-APCI-MS/MS method was successfully applied to a set of 75 human serum samples to study the circulating levels of POPs in epidemiologic studies. Moreover the method was utilized to establish temporal trends of POPs in osprey eggs samples collected during the past five decades.

  • 268.
    Geng, Dawei
    et al.
    Örebro University, School of Science and Technology.
    Ericson Jogsten, Ingrid
    Örebro University, School of Science and Technology.
    Kukucka, Petr
    Örebro University, School of Science and Technology. RECETOX Masaryk University, Brno, Czech Republic.
    Eriksson, Ulrika
    Örebro University, School of Science and Technology.
    Ekblad, Alf
    Örebro University, School of Science and Technology.
    Grahn, Hans
    Örebro University, School of Science and Technology.
    Roos, Anna
    Department for Environmental Research and Monitoring, Swedish Museum of Natural History, Stockholm, Sweden.
    Temporal Trends of Polychlorinated Biphenyls, Organochlorine Pesticides and Polybrominated Diphenyl Ethers in Osprey Eggs in Sweden over the Years 1966 – 2013Manuscript (preprint) (Other academic)
  • 269.
    Geng, Dawei
    et al.
    Örebro University, School of Science and Technology.
    Kukucka, Petr
    Örebro University, School of Science and Technology. RECETOX Masaryk University, Brno, Czech Republic.
    Ericson Jogsten, Ingrid
    Örebro University, School of Science and Technology.
    Analysis of Novel and Legacy Brominated Flame Retardants Including Their Derivates by Atmospheric Pressure Chemical Ionization Using Gas Chromatography Coupled to Triple Quadrupole Mass SpectrometryManuscript (preprint) (Other academic)
  • 270.
    Ghaani, Masoud
    et al.
    Univ Milan, Dept Food Environm & Nutr Sci, DeFENS, Food Packaging Lab, Via Celoria 2, I-20133 Milan, Italy..
    Pucillo, Flavia
    Univ Milan, Dept Food Environm & Nutr Sci, DeFENS, Food Packaging Lab, Via Celoria 2, I-20133 Milan, Italy..
    Olsson, Richard T.
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Scampicchio, Matteo
    Free Univ Bolzano, Piazza Univ 1, I-39100 Bolzano, Italy..
    Farris, Stefano
    Univ Milan, Dept Food Environm & Nutr Sci, DeFENS, Food Packaging Lab, Via Celoria 2, I-20133 Milan, Italy.;Univ Milan, Natl Consortium Mat Sci & Technol, INSTM, Local Unit, Via Celoria 2, I-20133 Milan, Italy..
    A bionanocomposite- modified glassy carbon electrode for the determination of 4,4 0-methylene diphenyl diamine2018In: Analytical Methods, ISSN 1759-9660, E-ISSN 1759-9679, Vol. 10, no 34Article in journal (Refereed)
    Abstract [en]

    A nanosensor based on a glassy carbon electrode modified with the biopolymer chitosan, multi-wall carbon nanotubes, and gold nanoparticles (MWCNTs-CS-AuNPs/GCE) was developed for the determination of 4,4-diaminodiphenyl diamine (MDA). Cyclic voltammetry (CV) was used to investigate the electrochemical behavior of the sensor in the presence of MDA. MDA displayed a well-expressed oxidation peak at 0.54 V (versus Ag/AgCl) in Britton-Robinson (B-R) universal buffer solution (pH = 10). The transfer coefficient, , and the overall number of electrons (n) involved in the catalytic oxidation of MDA at the MWCNTs-CS-AuNPs/GCE surface were also determined by CV. The reactivity of spiked MDA was strongly dependent on the pH of the supporting electrolyte, with the pH dependence of the MDA oxidation quantified as 27.576 mV pH(-1). Through chronoamperometry, the diffusion coefficient (D) of MDA was calculated to be 9.49 x 10(-5) cm(2) s(-1). The limit of detection of MDA was estimated to be approximate to 20 nM through amperometry experiments, while three linear ranges were found for MDA, i.e., 0.49-10.14 M, 10.14-94.9 M, and 94.9-261.18 M. Real sample tests enabled us to emphasize the potential of this nanocomposite-modified electrode as a new analytical tool for the determination of MDA.

  • 271.
    Ghadami Yazdi, Milad
    et al.
    KTH, School of Engineering Sciences (SCI), Applied Physics, Material Physics, MF.
    H. Moud, Pouya
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology. KTH.
    Marks, Kess
    Piskorz, Witold
    Öström, Henrik
    Hansson, Tony
    Kotarba, Andrzej
    Engvall, Klas
    KTH, School of Chemical Science and Engineering (CHE), Chemical Engineering and Technology.
    Göthelid, Mats
    KTH, School of Engineering Sciences (SCI), Applied Physics, Material Physics, MF.
    Naphthalene on Ni(111): experimental and theoretical insights into adsorption, dehydrogenation and carbon passivationManuscript (preprint) (Other academic)
    Abstract [en]

    An attractive solution to mitigate tars and also to decompose lighter hydrocarbons in biomass gasification is secondary catalytic reforming, converting hydrocarbons to useful permanent gases. Albeit in use for long time in fossil feedstock catalytic steam reforming, the understanding of the catalytic processes is still limited. Naphthalene is typically present in the biomass gasification gas and to further understand the elementary steps of naphthalene transformation, we investigated the temperature dependent naphthalene adsorption, dehydrogenation and passivation on Ni(111). TPD (temperature programmed desorption) and STM (scanning tunneling microscopy) in ultra-high vacuum environment from 110 K up to 780 K, combined with DFT (density functional theory) were used in the study. Room temperature adsorption results in a flat naphthalene monolayer. DFT favors the di-bridge[7] geometry but the potential energy surface is rather smooth. DFT also reveals a pronounced dearomatization and charge transfer from the adsorbed molecule into the nickel surface. Dehydrogenation occurs in two steps, with two desorption peaks at approximately 450 K and 600 K. The first step is due to partial dehydrogenation generating active hydrocarbon species that at higher temperatures migrates over the surface forming graphene. The graphene formation is accompanied by desorption of hydrogen in the high temperature TPD peak. The formation of graphene effectively passivates the surface both for hydrogen adsorption and naphthalene dissociation. In conclusion, the obtained results on the model naphthalene and Ni(111) system, provides insight into elementary steps of naphthalene adsorption, dehydrogenation and carbon passivation, which may serve as a good starting point for rational design, development and optimization of the Ni catalyst surface, as well as process conditions, for the aromatic hydrocarbon reforming process.

  • 272.
    Ghadami Yazdi, Milad
    et al.
    KTH, School of Engineering Sciences (SCI), Applied Physics.
    Lousada, Claudio M.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Materials Technology.
    Evertsson, J.
    Rullik, L.
    Soldemo, Markus
    KTH, School of Engineering Sciences (SCI), Applied Physics.
    Bertram, F.
    Korzhavyi, Pavel A.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Materials Technology.
    Weissenrieder, J.
    Lundgren, E.
    Göthelid, Mats
    KTH, School of Engineering Sciences (SCI), Applied Physics.
    Structure dependent effect of silicon on the oxidation of Al(111) and Al(100)2019In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 684, p. 1-11Article in journal (Refereed)
    Abstract [en]

    The effect of sub-monolayer silicon on the oxidation of Al(111) and Al(100) surfaces was investigated using X-ray Photoelectron Spectroscopy (XPS) and density functional theory (DFT) calculations. On both surfaces the adatom site is preferred over substituting Si into the Al-lattice; on Al(100) the four fold hollow site is vastly favored whereas on Al(111) bridge and hollow sites are almost equal in energy. Upon O 2 exposure, Si is not oxidized but buried at the metal/oxide interface under the growing aluminum oxide. On Al(111), Si has a catalytic effect on both the initial oxidation by aiding in creating a higher local oxygen coverage in the early stages of oxidation and, in particular, at higher oxide coverages by facilitating lifting Al from the metal into the oxide. The final oxide, as measured from the Al2p intensity, is 25–30% thicker with Si than without. This observation is valid for both 0.1 monolayer (ML) and 0.3 ML Si coverage. On Al(100), on the other hand, at 0.16 ML Si coverage, the initial oxidation is faster than for the bare surface due to Si island edges being active in the oxide growth. At 0.5 ML Si coverage the oxidation is slower, as the islands coalesce and he amount of edges reduces. Upon oxide formation the effect of Si vanishes as it is overgrown by Al 2 O 3 , and the oxide thickness is only 6% higher than on bare Al(100), for both Si coverages studied. Our findings indicate that, in addition to a vanishing oxygen adsorption energy and Mott potential, a detailed picture of atom exchange and transport at the metal/oxide interface has to be taken into account to explain the limiting oxide thickness.

  • 273.
    Ghanadpour, Maryam
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Cellulose-based fire retardant material2014In: Abstract of Papers of the American Chemical Society, ISSN 0065-7727, Vol. 247, p. 247-CELL-Article in journal (Other academic)
  • 274.
    Gicquel, Erwan
    et al.
    Univ Grenoble Alpes, CNRS, Grenoble INP, LGP2, F-38000 Grenoble, France..
    Martin, Caine
    Univ Grenoble Alpes, CNRS, Grenoble INP, LGP2, F-38000 Grenoble, France..
    Gauthier, Quentin
    Univ Grenoble Alpes, CNRS, Grenoble INP, LGP2, F-38000 Grenoble, France..
    Engström, Joakim
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology.
    Abbattista, Clara
    Univ Grenoble Alpes, CNRS, Grenoble INP, LGP2, F-38000 Grenoble, France..
    Carlmark, Anna
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology.
    Cranston, Emily D.
    Univ British Columbia, Dept Chem & Biol Engn, 2360 East Mall, Vancouver, BC V6T 1Z3, Canada.;Univ British Columbia, Dept Wood Sci, 2424 Main Mall, Vancouver, BC V6T 1Z4, Canada..
    Jean, Bruno
    Univ Grenoble Alpes, CNRS, CERMAV, F-38000 Grenoble, France..
    Bras, Julien
    Univ Grenoble Alpes, CNRS, Grenoble INP, LGP2, F-38000 Grenoble, France.;Inst Univ France, F-75000 Paris, France..
    Tailoring Rheological Properties of Thermoresponsive Hydrogels through Block Copolymer Adsorption to Cellulose Nanocrystals2019In: Biomacromolecules, ISSN 1525-7797, E-ISSN 1526-4602, Vol. 20, no 7, p. 2545-2556Article in journal (Refereed)
    Abstract [en]

    This study investigates the adsorption of a block copolymer composed of a poly(2-(dimethylamino)ethyl methacrylate) (PDMAEMA) cationic polyelectrolyte and a poly(di(ethylene glycol) methyl ethermethacrylate) (PDEGMA) on oxidized cellulose nanocrystals (TO-CNCs) to produce hydrogels. PDMEAMA-b-PDEGMA was synthesized by atom-transfer radical polymerization. The extent and dynamics of the adsorption of PDMAEMA-b-PDEGMA on TO-CNCs were determined by electromechanical microbalance and optical techniques. Electrostatic adsorption was identified on TO-CNCs with the quaternized block copolymer. Small-angle neutron scattering experiments were performed to investigate the polymer behavior on the TO-CNC surfaces. Depending on the temperature, block copolymer induces the aggregation of nanocrystals after adsorption by connecting CNCs bundles with block copolymer chains. A reversible liquid-to-gel transition, triggered by temperature, was clearly detected by rheological measurements for the copolymer-CNC mixtures. At the optimal copolymer to CNC ratio the viscosity increased by 4 orders of magnitude at low shear rates. These stimuli-responsive CNC-based materials could be used as injectable biomedical systems.

  • 275.
    Giummarella, Nicola
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Fibre- and Polymer Technology.
    Nativity of Lignin Carbohydrate Bonds substantiated by novel biomimetic synthesisManuscript (preprint) (Other academic)
  • 276. Gliga, Anda R.
    et al.
    Skoglund, Sara
    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.
    Fadeel, Bengt
    Karlsson, Hanna L.
    Size-dependent cytotoxicity of silver nanoparticles in human lung cells: the role of cellular uptake, agglomeration and Ag release2014In: Particle and Fibre Toxicology, ISSN 1743-8977, E-ISSN 1743-8977, Vol. 11, no 1, p. 11-Article in journal (Refereed)
    Abstract [en]

    Background: Silver nanoparticles (AgNPs) are currently one of the most manufactured nanomaterials. A wide range of toxicity studies have been performed on various AgNPs, but these studies report a high variation in toxicity and often lack proper particle characterization. The aim of this study was to investigate size-and coating-dependent toxicity of thoroughly characterized AgNPs following exposure of human lung cells and to explore the mechanisms of toxicity. Methods: BEAS-2B cells were exposed to citrate coated AgNPs of different primary particle sizes (10, 40 and 75 nm) as well as to 10 nm PVP coated and 50 nm uncoated AgNPs. The particle agglomeration in cell medium was investigated by photon cross correlation spectroscopy (PCCS); cell viability by LDH and Alamar Blue assay; ROS induction by DCFH-DA assay; genotoxicity by alkaline comet assay and gamma H(2)AX foci formation; uptake and intracellular localization by transmission electron microscopy (TEM); and cellular dose as well as Ag release by atomic absorption spectroscopy (AAS). Results: The results showed cytotoxicity only of the 10 nm particles independent of surface coating. In contrast, all AgNPs tested caused an increase in overall DNA damage after 24 h assessed by the comet assay, suggesting independent mechanisms for cytotoxicity and DNA damage. However, there was no gamma H(2)AX foci formation and no increased production of intracellular reactive oxygen species (ROS). The reasons for the higher toxicity of the 10 nm particles were explored by investigating particle agglomeration in cell medium, cellular uptake, intracellular localization and Ag release. Despite different agglomeration patterns, there was no evident difference in the uptake or intracellular localization of the citrate and PVP coated AgNPs. However, the 10 nm particles released significantly more Ag compared with all other AgNPs (approx. 24 wt% vs. 4-7 wt%) following 24 h in cell medium. The released fraction in cell medium did not induce any cytotoxicity, thus implying that intracellular Ag release was responsible for the toxicity. Conclusions: This study shows that small AgNPs (10 nm) are cytotoxic for human lung cells and that the toxicity observed is associated with the rate of intracellular Ag release, a 'Trojan horse' effect.

  • 277. Glimsdal, E.
    et al.
    Carlsson, M.
    Eliasson, B.
    Westlund, Robert
    KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
    Lindgren, M.
    Photo-physical properties and OPL of some new longer thiophenyl-containing arylalkynyl Pt(II) compounds2007In: Optical Materials in Defence Systems Technology IV, SPIE - International Society for Optical Engineering, 2007, p. -M7400Conference paper (Refereed)
    Abstract [en]

    The photo-physical and optical power limiting (OPL) properties of several new thiophenyl-containing arylalkynyl Pt(II) complexes with longer arylalkynyl groups, named ATP3, ATP4, ATP6 and ATP7 were studied. Thiophene units were introduced into the structure as an attempt to modify photo-physical properties and OPL capability. The new compounds have their thiophene rings either close to the Pt-atom (ATP7), in the middle of the chain (ATP3), or at the terminal end (ATP4). The measurement results were compared with those of the earlier studied PE3 compound. ATP6 is similar to ATP4, but with methoxy groups in the arylalkynyl ligands. Just as PE3, all thiophenyl derivatives showed large intersystem crossing capabilities and triplet phosphorescence, thus having the potential of large nonlinear absorption and good OPL performance. All compounds are characterized by absorption and emission spectra, quantum yield, luminescence decay (fluorescence and phosphorescence) and two-photon absorption capabilities at 780 nm, and compared to the properties of the PE3 compound. Also analogous triazole-containing compounds, abbreviated Z1, Z2 and Z3, were studied in the same way, and compared to the earlier studied Pt1-G1 compound. The OPL performance of all compounds were measured, and clamping levels of approximately 2.5 to 5 μJ pulse energy from 30 mM (ATP) and 50 mM (triazole) concentration samples were found. All compounds possess high transmission in the visible region and fluorescence quantum yields in the order of 10-2 (ATP) and 10-3 (triazoles).

  • 278.
    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)
  • 279.
    Golabi, Mohsen
    et al.
    Linköping University, Faculty of Science & Engineering. Linköping University, Department of Physics, Chemistry and Biology, Biosensors and Bioelectronics.
    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, Faculty of Science & Engineering. Linköping University, Department of Physics, Chemistry and Biology, Biosensors and Bioelectronics. 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.

  • 280. 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.

  • 281.
    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.

     

     

  • 282. 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.

  • 283.
    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.

  • 284. 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.

  • 285.
    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.

     

  • 286.
    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.

  • 287.
    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.

  • 288.
    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
  • 289.
    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.

  • 290. 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.

  • 291.
    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.

  • 292.
    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.

  • 293.
    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.

  • 294.
    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.

  • 295.
    Gårdebjer, Sofie
    et al.
    Chalmers University of Technology, Sweden.
    Andersson, M.
    RISE, SP – Sveriges Tekniska Forskningsinstitut, SP Kemi Material och Ytor, Life Science.
    Engström, J.
    AkzoNobel, Sweden.
    Restorp, P.
    AkzoNobel, Sweden.
    Persson, Michael
    Chalmers University of Technology, Sweden; AkzoNobel, Sweden.
    Larsson, Anette
    Chalmers University of Technology, Sweden.
    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.

  • 296.
    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.

  • 297. 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.

  • 298.
    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.

  • 299.
    Halldin Stenlid, Joakim
    et al.
    KTH.
    Johansson, A. J.
    Leygraf, Christofer
    KTH.
    Brinck, Tore
    KTH.
    Atomic-scale modelling of copper corrosion in anoxic and sulphide containing water2017In: EUROCORR 2017 - The Annual Congress of the European Federation of Corrosion, 20th International Corrosion Congress and Process Safety Congress 2017, Asociace koroznich inzenyru z.s.- AKI - Czech Association of Corrosion Engineers , 2017Conference paper (Refereed)
  • 300.
    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.

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