Digitala Vetenskapliga Arkivet

Endre søk
Begrens søket
123456 1 - 50 of 276
RefereraExporteraLink til resultatlisten
Permanent link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Treff pr side
  • 5
  • 10
  • 20
  • 50
  • 100
  • 250
Sortering
  • Standard (Relevans)
  • Forfatter A-Ø
  • Forfatter Ø-A
  • Tittel A-Ø
  • Tittel Ø-A
  • Type publikasjon A-Ø
  • Type publikasjon Ø-A
  • Eldste først
  • Nyeste først
  • Skapad (Eldste først)
  • Skapad (Nyeste først)
  • Senast uppdaterad (Eldste først)
  • Senast uppdaterad (Nyeste først)
  • Disputationsdatum (tidligste først)
  • Disputationsdatum (siste først)
  • Standard (Relevans)
  • Forfatter A-Ø
  • Forfatter Ø-A
  • Tittel A-Ø
  • Tittel Ø-A
  • Type publikasjon A-Ø
  • Type publikasjon Ø-A
  • Eldste først
  • Nyeste først
  • Skapad (Eldste først)
  • Skapad (Nyeste først)
  • Senast uppdaterad (Eldste først)
  • Senast uppdaterad (Nyeste først)
  • Disputationsdatum (tidligste først)
  • Disputationsdatum (siste først)
Merk
Maxantalet träffar du kan exportera från sökgränssnittet är 250. Vid större uttag använd dig av utsökningar.
  • 1.
    Adamovic, Nadja
    et al.
    TU Wien, ISAS, Vienna, Austria..
    Asinari, Pietro
    Politecn Torino, Dept Energy, Turin, Italy..
    Goldbeck, Gerhard
    Goldbeck Consulting Ltd, St Johns Innovat Ctr, Cambridge, England..
    Hashibon, Adham
    Fraunhofer Inst Mech Mat IWM, Freiburg, Germany..
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Hristova-Bogaerds, Denka
    DPI, Eindhoven, Netherlands..
    Koopmans, Rudolf
    Koopmans Consulting GmbH, Zurich, Switzerland..
    Verbrugge, Tom
    Dow Benelux BV, Hoek, Netherlands..
    Wimmer, Erich
    Mat Design, Le Mans, France..
    European Materials Modelling Council2017Inngår i: Proceedings Of The 4Th World Congress On Integrated Computational Materials Engineering (Icme 2017) / [ed] Mason, P Fisher, CR Glamm, R Manuel, MV Schmitz, GJ Singh, AK Strachan, A, Springer Publishing Company, 2017, s. 79-92Konferansepaper (Fagfellevurdert)
    Abstract [en]

    The aim of the European Materials Modelling Council (EMMC) is to establish current and forward looking complementary activities necessary to bring the field of materials modelling closer to the demands of manufacturers (both small and large enterprises) in Europe. The ultimate goal is that materials modelling and simulation will become an integral part of product life cycle management in European industry, thereby making a strong contribution to enhance innovation and competitiveness on a global level. Based on intensive efforts in the past two years within the EMMC, which included numerous consultation and networking actions with representatives of all stakeholders including Modellers, Software Owners, Translators and Manufacturers in Europe, the EMMC identified and proposed a set of underpinning and enabling actions to increase the industrial exploitation of materials modelling in Europe. EMMC will pursue the following overarching objectives in order to bridge the gap between academic innovation and industrial application: enhance the interaction and collaboration between all stakeholders engaged in different types of materials modelling, including modellers, software owners, translators and manufacturers, facilitate integrated materials modelling in Europe building on strong and coherent foundations, coordinate and support actors and mechanisms that enable rapid transfer of materials modelling from academic innovation to the end users and potential beneficiaries in industry, achieve greater awareness and uptake of materials modelling in industry, in particular SMEs, elaborate Roadmaps that (i) identify major obstacles to widening the use of materials modelling and (ii) elaborate strategies to overcome them.

  • 2.
    Agosta, Lorenzo
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Arismendi-Arrieta, Daniel
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Dzugutov, Mikhail
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Origin of the Hydrophobic Behaviour of Hydrophilic CeO22023Inngår i: Angewandte Chemie International Edition, ISSN 1433-7851, E-ISSN 1521-3773, Vol. 62, nr 35, artikkel-id e202303910Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The nature of the hydrophobicity found in rare-earth oxides is intriguing. The CeO2 (100) surface, despite its strongly hydrophilic nature, exhibits hydrophobic behaviour when immersed in water. In order to understand this puzzling and counter-intuitive effect we performed a detailed analysis of the water structure and dynamics. We report here an ab-initio molecular dynamics simulation (AIMD) study which demonstrates that the first water layer, in immediate contact with the hydroxylated CeO2 surface, is responsible for the effect behaving as a hydrophobic interface with respect to the rest of the liquid water. The hydrophobicity is manifested in several ways: a considerable diffusion enhancement of the confined liquid water as compared with bulk water at the same thermodynamic condition, a weak adhesion energy and few H-bonds above the hydrophobic water layer, which may also sustain a water droplet. These findings introduce a new concept in water/rare-earth oxide interfaces: hydrophobicity mediated by specific water patterns on a hydrophilic surface.

    Fulltekst (pdf)
    fulltext
  • 3.
    Agosta, Lorenzo
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Dzugutov, Mikhail
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Supercooled liquid-like dynamics in water near a fully hydrated titania surface: Decoupling of rotational and translational diffusion2021Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 154, nr 9, artikkel-id 094708Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We report an ab initio molecular dynamics (MD) simulation investigating the effect of a fully hydrated surface of TiO2 on the water dynamics. It is found that the universal relation between the rotational and translational diffusion characteristics of bulk water is broken in the water layers near the surface with the rotational diffusion demonstrating progressive retardation relative to the translational diffusion when approaching the surface. This kind of rotation-translation decoupling has so far only been observed in the supercooled liquids approaching glass transition, and its observation in water at a normal liquid temperature is of conceptual interest. This finding is also of interest for the application-significant studies of the water interaction with fully hydrated nanoparticles. We note that this is the first observation of rotation-translation decoupling in an ab initio MD simulation of water.

    Fulltekst (pdf)
    FULLTEXT01
  • 4.
    Ahlstrand, Emma
    et al.
    Linnus Univ, Dept Chem & Biomed Sci, S-39182 Kalmar, Sweden.;Linnus Univ, Ctr Biomat Chem, S-39182 Kalmar, Sweden..
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Friedman, Ran
    Linnus Univ, Dept Chem & Biomed Sci, S-39182 Kalmar, Sweden.;Linnus Univ, Ctr Biomat Chem, S-39182 Kalmar, Sweden..
    Interaction Energies in Complexes of Zn and Amino Acids: A Comparison of Ab Initio and Force Field Based Calculations2017Inngår i: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 121, nr 13, s. 2643-2654Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Zinc plays important roles in structural stabilization of proteins, eniyine catalysis, and signal transduction. Many Zn binding sites are located at the interface between the protein and the cellular fluid. In aqueous solutions, Zn ions adopt an octahedral coordination, while in proteins zinc can have different coordinations, with a tetrahedral conformation found most frequently. The dynainics of Zn binding to proteins and the formation of complexes that involve Zn are dictated by interactions between Zn and its binding partners. We calculated the interaction energies between Zn and its ligands in complexes that mimic protein binding sites and in Zn complexes of water and one or two amino acid moieties, using quantum mechanics (QM) and molecular mechanics (MM). It was found that MM calculations that neglect or only approximate polarizability did not reproduce even the relative order of the QM interaction energies in these complexes. Interaction energies calculated with the CHARMM-Diode polarizable force field agreed better with the ab initio results,:although the deviations between QM and MM were still rather large (40-96 kcallmol). In order to gain further insight into Zn ligand interactions, the free energies of interaction were estimated by QM calculations with continuum solvent representation, and we performed energy decomposition analysis calculations to examine the characteristics of the different complexes. The ligand-types were found to have high impact on the relative strength of polarization and electrostatic interactions. Interestingly, ligand ligand interactions did not play a significant role in the binding of Zn. Finally) analysis of ligand exchange energies suggests that carboxylates could be exchanged with water molecules, which explains the flexibility in Zn:binding dynamics. An exchange between earboxylate (Asp/Glii) and imidazole (His) is less likely.

  • 5.
    Ahlstrand, Emma
    et al.
    Linnæus University Centre for Biomaterials Chemistry.
    Spångberg, Daniel
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Friedman, Ran
    Interaction Energies Between Metal Ions (Zn2+ and Cd2+) and Biologically Relevant Ligands2013Inngår i: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 113, nr 23, s. 2554-2562Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Interactions between the group XII metals Zn2+ and Cd2+ and amino acid residues play an important role in biology due to the prevalence of the first and the toxicity of the second. Estimates of the interaction energies between the ions and relevant residues in proteins are however difficult to obtain. This study reports on calculated interaction energy curves for small complexes of Zn2+ or Cd2+ and amino acid mimics (acetate, methanethiolate, and imidazole) or water. Given that many applications and models (e.g., force fields, solvation models, etc.) begin with and rely on an accurate description of gas-phase interaction energies, this is where our focus lies in this study. Four density functional theory (DFT)-functionals and MP2 were used to calculate the interaction energies not only at the respective equilibrium distances but also at a relevant range of ion–ligand separation distances. The calculated values were compared with those obtained by CCSD(T). All DFT-methods are found to overestimate the magnitude of the interaction energy compared to the CCSD(T) reference values. The deviation was analyzed in terms of energy components from localized molecular orbital energy decomposition analysis scheme and is mostly attributed to overestimation of the polarization energy. MP2 shows good agreement with CCSD(T) [root mean square error (RMSE) = 1.2 kcal/mol] for the eight studied complexes at equilibrium distance. Dispersion energy differences at longer separation give rise to increased deviations between MP2 and CCSD(T) (RMSE = 6.4 kcal/mol at 3.0 Å). Overall, the results call for caution in applying DFT methods to metalloprotein model complexes even with closed-shell metal ions such as Zn2+ and Cd2+, in particular at ion–ligand separations that are longer than the equilibrium distances.

  • 6. Alfredsson, M
    et al.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi. strukturkemi.
    Hartree-Fock and DFT calculations of quadrupole coupling constants in water clusters and ice1999Inngår i: CHEMICAL PHYSICS, ISSN 0301-0104, Vol. 242, nr 2, s. 161-175Artikkel i tidsskrift (Annet vitenskapelig)
    Abstract [en]

    Periodic ab initio calculations of the O-17 and H-2 quadrupole coupling constants (QCC) and their shifts have been performed for ice VIII and ice IX. Cluster calculations were done for smaller water clusters and chains. The ice Vm crystal structure was op

  • 7.
    Alfredsson, M
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi. strukturkemi.
    OH frequency calculations for the hydroxylated MgO(001) surface2002Inngår i: Molecular Simulation, Vol. 28, s. 663-Artikkel i tidsskrift (Fagfellevurdert)
  • 8.
    Alfredsson, M
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi. strukturkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi. strukturkemi.
    Dovesi, R
    Periodic ab initio calculations of the spontaneous polarisation in ferroelectric NaNO2(s).2002Inngår i: Phys. Chem. Chem.Phys., s. 4204-Artikkel i tidsskrift (Fagfellevurdert)
  • 9. Alfredsson, Maria
    et al.
    Ojamae, Lars
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi. strukturkemi.
    A comparison of Hartree-Fock, MP2, and DFT results for the HCN dimer and crystal1996Inngår i: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 60, nr 3, s. 767-777Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    A number of hydrogen-bond related quantities-geometries, interaction energies, dipole moments, dipole moment derivatives, and harmonic vibrational frequencies-were calculated at the Hartree-Fock, MP2, and different DFT levels for the HCN dimer and the pe

  • 10. Alfredsson, Maria
    et al.
    Ojamae, Lars
    Hermansson, Kersti
    Uppsala universitet, Strukturkemi.
    A comparison of Hartree-Fock, MP2, and DFT results for the HCN dimer and crystal1996Inngår i: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 60, nr 3, s. 767-777Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    A number of hydrogen-bond related quantities-geometries, interaction energies, dipole moments, dipole moment derivatives, and harmonic vibrational frequencies-were calculated at the Hartree-Fock, MP2, and different DFT levels for the HCN dimer and the pe

  • 11.
    Amici, Julia
    et al.
    Politecn Torino, DISAT Dept Appl Sci & Technol, Corso Duca Abruzzi, 24, I-10129 Turin, Italy..
    Asinari, Pietro
    Politecn Torino, Dept Energy, Corso Duca Abruzzi, 24, I-10129 Turin, Italy.;Ist Nazl Ric Metrol INRiM, Str Cacce 91, I-10135 Turin, Italy..
    Ayerbe, Elixabete
    Basque Res & Technol Alliance BRTA, CIDETEC, Paseo Miramon 196, Donostia San Sebastian 20014, Spain..
    Barboux, Philippe
    PSL Res Univ, Chim ParisTech, CNRS, Inst Rech Chim Paris IRCP, F-75005 Paris, France..
    Bayle-Guillemaud, Pascale
    Univ Grenoble Alpes, CEA, CNRS, IRIG SyMMES, F-38000 Grenoble, France..
    Behm, R. Juergen
    Ulm Univ, Inst Theoret Chem, Albert Einstein Allee 11, D-89081 Ulm, Germany..
    Berecibar, Maitane
    Vrije Universiteit Brussel, MOBI Mobil Logist & Automot Technol Res Ctr, Pleinlaan 2, B-1050 Brussels, Belgium..
    Berg, Erik
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Bhowmik, Arghya
    Tech Univ Denmark, Dept Energy Convers & Storage, Anker Engelundvej Bldg 301, DK-2800 Lyngby, Denmark..
    Bodoardo, Silvia
    Politecn Torino, DISAT Dept Appl Sci & Technol, Corso Duca Abruzzi, 24, I-10129 Turin, Italy..
    Castelli, Ivano E.
    Tech Univ Denmark, Dept Energy Convers & Storage, Anker Engelundvej Bldg 301, DK-2800 Lyngby, Denmark..
    Cekic-Laskovic, Isidora
    Forschungszentrum Julich, Helmholtz Inst Munster HI MS IEK12, Correns Str 46, North Rhine Westphalia, D-48149 Munster, Germany..
    Christensen, Rune
    Tech Univ Denmark, Dept Energy Convers & Storage, Anker Engelundvej Bldg 301, DK-2800 Lyngby, Denmark..
    Clark, Simon
    SINTEF Ind, New Energy Solut, Sem Saelands Vei 12, N-7034 Trondheim, Norway..
    Diehm, Ralf
    Karlsruhe Inst Technol KIT, Inst Thermal Proc Engn, Thin Film Technol, Kaiser Str 12, D-76131 Karlsruhe, Germany..
    Dominko, Robert
    Federat Rech CNRS 3104, ALISTORE European Res Inst, Hub Energie,15 Rue Baudelocque, F-80039 Amiens, France.;Helmholtz Inst Ulm HIU, Elctrochm Energy Storage, Helmholtz Str 11, D-89081 Ulm, Germany..
    Fichtner, Maximilian
    Helmholtz Inst Ulm HIU, Elctrochm Energy Storage, Helmholtz Str 11, D-89081 Ulm, Germany..
    Franco, Alejandro A.
    Federat Rech CNRS 3104, ALISTORE European Res Inst, Hub Energie,15 Rue Baudelocque, F-80039 Amiens, France.;Univ Picardie Jules Verne, Lab React Chim Solides LRCS, CNRS UMR 7314, Hub Energie,15 Rue Baudelocque, F-80039 Amiens, France.;Fed Rech CNRS 3459, Reseau Stockage Electrochim Energie RS2E, Hub Energie,15 Rue Baudelocque, F-80039 Amiens, France..
    Grimaud, Alexis
    Fed Rech CNRS 3459, Reseau Stockage Electrochim Energie RS2E, Hub Energie,15 Rue Baudelocque, F-80039 Amiens, France.;Coll France, Chim Solide Energie, UMR 8260, F-75231 Paris 5, France..
    Guillet, Nicolas
    Univ Grenoble Alpes, Liten, CEA, Ines Campus, F-73375 Le Bourget Du Lac, France..
    Hahlin, Maria
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Hartmann, Sarah
    Univ Grenoble Alpes, Leti, CEA, F-38000 Grenoble, France..
    Heiries, Vincent
    Fraunhofer Inst Silicate Res ISC, Neunerplatz 2, D-97082 Wurzburg, Germany..
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Heuer, Andreas
    Forschungszentrum Julich, Helmholtz Inst Munster HI MS IEK12, Correns Str 46, North Rhine Westphalia, D-48149 Munster, Germany.;Univ Munster, Inst Phys Chem, D-48149 Munster, Germany..
    Jana, Saibal
    Karlsruhe Inst Technol, Inst Nanotechnol, Hermann Helmholtz Platz 1, D-76344 Eggenstein Leopoldshafen, Germany..
    Jabbour, Lara
    Univ Grenoble Alpes, Liten, CEA, F-38000 Grenoble, France..
    Kallo, Josef
    Ulm Univ, Inst Energy Convers & Storage, Albert Einstein Allee 47, D-89081 Ulm, Germany..
    Latz, Arnulf
    Helmholtz Inst Ulm HIU, Elctrochm Energy Storage, Helmholtz Str 11, D-89081 Ulm, Germany.;German Aerosp Ctr, Pfaffenwaldring 38-40, D-70569 Stuttgart, Germany.;Ulm Univ, Albert Einstein Allee 47, D-89081 Ulm, Germany..
    Lorrmann, Henning
    Fraunhofer Inst Silicate Res ISC, Neunerplatz 2, D-97082 Wurzburg, Germany..
    Lovvik, Ole Martin
    SINTEF Ind, Sustainable Energy Technol, Forskningsveien 1, N-0314 Oslo, Norway..
    Lyonnard, Sandrine
    Univ Grenoble Alpes, CEA, CNRS, IRIG SyMMES, F-38000 Grenoble, France..
    Meeus, Marcel
    EMIRI, Rue Ransbeek, 310, B-1120 Brussels, Belgium..
    Paillard, Elie
    Politecn Milan, Dept Energy, Via Lambruschini 4, I-20156 Milan, Italy..
    Perraud, Simon
    Univ Grenoble Alpes, Liten, CEA, F-38000 Grenoble, France..
    Placke, Tobias
    Univ Munster, Inst Phys Chem, MEET Battery Res Ctr, Correns Str 46, D-48149 Munster, Germany..
    Punckt, Christian
    Helmholtz Inst Ulm HIU, Elctrochm Energy Storage, Helmholtz Str 11, D-89081 Ulm, Germany..
    Raccurt, Olivier
    Univ Grenoble Alpes, Liten, CEA, F-38000 Grenoble, France..
    Ruhland, Janna
    Karlsruher Inst Technol, Inst Prod Sci, Kaiser Str 12, D-76131 Karlsruhe, Germany..
    Sheridan, Edel
    SINTEF Energy, Elect Power Technol, Sem Saelands Vei 11, N-7034 Trondheim, Norway..
    Stein, Helge
    Helmholtz Inst Ulm HIU, Elctrochm Energy Storage, Helmholtz Str 11, D-89081 Ulm, Germany..
    Tarascon, Jean-Marie
    Fed Rech CNRS 3459, Reseau Stockage Electrochim Energie RS2E, Hub Energie,15 Rue Baudelocque, F-80039 Amiens, France.;Coll France, Chim Solide Energie, UMR 8260, F-75231 Paris 5, France..
    Trapp, Victor
    Fraunhofer Inst Silicate Res ISC, Neunerplatz 2, D-97082 Wurzburg, Germany..
    Vegge, Tejs
    Tech Univ Denmark, Dept Energy Convers & Storage, Anker Engelundvej Bldg 301, DK-2800 Lyngby, Denmark.;Federat Rech CNRS 3104, ALISTORE European Res Inst, Hub Energie,15 Rue Baudelocque, F-80039 Amiens, France..
    Weil, Marcel
    Helmholtz Inst Ulm HIU, Elctrochm Energy Storage, Helmholtz Str 11, D-89081 Ulm, Germany.;Karlsruher Inst Technol, Inst Technol Assessment & Syst Anal, Hermann Helmholtz Platz 1, D-76344 Eggenstein Leopoldshafen, Germany..
    Wenzel, Wolfgang
    Karlsruhe Inst Technol, Inst Nanotechnol, Hermann Helmholtz Platz 1, D-76344 Eggenstein Leopoldshafen, Germany..
    Winter, Martin
    Forschungszentrum Julich, Helmholtz Inst Munster HI MS IEK12, Correns Str 46, North Rhine Westphalia, D-48149 Munster, Germany.;Univ Munster, Inst Phys Chem, MEET Battery Res Ctr, Correns Str 46, D-48149 Munster, Germany..
    Wolf, Andreas
    Fraunhofer Inst Silicate Res ISC, Neunerplatz 2, D-97082 Wurzburg, Germany.;Friedrich Alexander Univ Nurnberg Erlangen FAU, Egerland Str 1, D-91058 Erlangen, Germany..
    Edström, Kristina
    Vrije Universiteit Brussel, MOBI Mobil Logist & Automot Technol Res Ctr, Pleinlaan 2, B-1050 Brussels, Belgium.;Univ Ljubljana, Natl Inst Chem, Fac Chem & Chem Technol, Ljubljana 1000, Slovenia..
    A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030+2022Inngår i: Advanced Energy Materials, ISSN 1614-6832, E-ISSN 1614-6840, Vol. 12, nr 17, artikkel-id 2102785Artikkel, forskningsoversikt (Fagfellevurdert)
    Abstract [en]

    This roadmap presents the transformational research ideas proposed by "BATTERY 2030+," the European large-scale research initiative for future battery chemistries. A "chemistry-neutral" roadmap to advance battery research, particularly at low technology readiness levels, is outlined, with a time horizon of more than ten years. The roadmap is centered around six themes: 1) accelerated materials discovery platform, 2) battery interface genome, with the integration of smart functionalities such as 3) sensing and 4) self-healing processes. Beyond chemistry related aspects also include crosscutting research regarding 5) manufacturability and 6) recyclability. This roadmap should be seen as an enabling complement to the global battery roadmaps which focus on expected ultrahigh battery performance, especially for the future of transport. Batteries are used in many applications and are considered to be one technology necessary to reach the climate goals. Currently the market is dominated by lithium-ion batteries, which perform well, but despite new generations coming in the near future, they will soon approach their performance limits. Without major breakthroughs, battery performance and production requirements will not be sufficient to enable the building of a climate-neutral society. Through this "chemistry neutral" approach a generic toolbox transforming the way batteries are developed, designed and manufactured, will be created.

    Fulltekst (pdf)
    fulltext
  • 12.
    Amira, Sami
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Spångberg, Daniel
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Derivation and evaluation of a flexible SPC model for liquid water2004Inngår i: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 303, nr 3, s. 372-334Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Molecular dynamics simulations of a new flexible water model are presented. The potential function is based on the simple point charge (SPC) model combined with an accurate experimental quartic intramolecular potential (CCL). This potential not only reproduces the key structural, dynamical and thermodynamical properties of liquid water, but also generates the correct values for both the absolute O–H vibrational frequency and the gas-to-liquid frequency shift. Thus, the model yields a value of ca. 3420 cm−1 for the peak maximum of the anharmonic OH stretching band for liquid water (experiment 3400 cm−1) and a corresponding gas-to-liquid downshift of −300 cm−1 (experiment −310 cm−1). The paper also emphasizes the importance of parameterizing correctly both the harmonic and anharmonic force constants in the gas-phase when developing flexible water models to be used in the liquid state.

  • 13.
    Amira, Sami
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Spångberg, Daniel
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Distorted fivefold coordination of Cu2+(aq) from a Car-Parrinello Molecular Dynamics Simulation2005Inngår i: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 7, nr 15, s. 2874-2880Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The solvation shell structure and dynamics of a single Cu2+ ion in a periodic box with 32 water molecules under ambient conditions has been investigated using Car–Parrinello molecular dynamics simulations in a time-window of 18 ps. Five-fold coordination with four equidistant equatorial water molecules at 2.00 and one axial water molecule at 2.45 from the Cu2+ ion is found. A hole without water molecules is found on the opposite side of the axial water. The ion–water bonding character for the equatorial water molecules is different from that of the axial water molecules, as shown by a localized orbital analysis of the electronic structure. Moreover, the calculated OD stretching vibrational band for the equatorial water molecules lies ca. 175 cm–1 below the axial-water band, in good agreement with experimental data. The equatorial-water band lies below, and the axial-water band above, the pure liquid D2O band, also in agreement with experimental data.

  • 14.
    Amira, Sami
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Spångberg, Daniel
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    OD vibrations and hydration structure in an Al3+(aq) solution from a Car-Parrinello Molecular Dynamics Simulation2006Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 124, nr 10, s. 104501-Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The optimized geometry, energetics, and vibrational properties of Al(D2O) clusters, with n=1,2,4, and 6, have been studied using plane waves, different local basis sets, different methodologies [density-functional theory, MP2, CCSD(T)], and different functionals (BLYP, PBE). Moreover, Car-Parrinello molecular-dynamics (MD) simulations using the BLYP functional, plane waves, and the Vanderbilt ultrasoft pseudopotentials have been performed for an aqueous Al3+ solution with 1 ion and 32 D2O molecules in a periodic box at room temperature, studied for 10 ps. The cluster calculations were performed to pinpoint possible shortcomings of the electronic structure description used in the Car-Parinello MD (CPMD) simulation. For the clusters, the hydration structure and interaction energies calculated with the `BLYP/plane-wave' approach agree well with high-level ab initio methods but the exchange-correlation functional introduces errors in the OD stretching frequencies (both in the absolute values and in the ion-induced shifts). For the aqueous solution, the CPMD simulation yields structural properties in good agreement with experimental data. The CPMD-simulated OD stretching vibrational band for the first-shell water molecules around Al3+ is strongly downshifted by the influence of the ion and is compared with experimental data from the literature. To make such a comparison meaningful, the influences of a number of systematic effects have been addressed, such as the exchange-correlation functional, the fictitious electron mass, anharmonicity effects, and the small box size in the simulation. Each of these factors (except the last one) is found to affect the OD frequency by 100 cm–1 or more. The final "corrected" frequencies agree with experiment within ~30 cm–1 for bulk water but are too little downshifted for the first-shell Al3+(aq) water molecules (by ~200 cm–1).

  • 15.
    Amira, Sami
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Spångberg, Daniel
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Probst, Michael
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Molecular Dynamics simulation of Fe2+(aq) and Fe3+(aq)2004Inngår i: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 108, nr 1, s. 496-502Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Molecular dynamics simulations of single-ion Fe2+(aq) and Fe3+(aq) solutions have been performed with two rigid-water models (SPC and SPC/E) and a newly constructed SPC-based flexible-water model (SPC+CCL). The SPC+CCL water model in combination with effective Fe2+ and Fe3+ ion-water potentials manages to reproduce many experimental structural and dynamical properties of the solutions. Special attention is given to the large ion-induced frequency shifts of the OH stretching bands, which are also well reproduced by the SPC+CCL model.

  • 16.
    Amira, Sami
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Spångberg, Daniel
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Zelin, Viktor
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Probst, Michael
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Car-Parrinello Molecular Dynamics simulation of Fe3+(aq)2005Inngår i: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 109, nr 29, s. 14235-14242Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The optimized geometry and energetic properties of Fe(D2O)n3+ clusters, with n = 4 and 6, have been studied with density-functional theory calculations and the BLYP functional, and the hydration of a single Fe3+ ion in a periodic box with 32 water molecules at room temperature has been studied with Car-Parrinello molecular dynamics and the same functional. We have compared the results from the CPMD simulation with classical MD simulations, using a flexible SPC-based water model and the same number of water molecules, to evaluate the relative strengths and weaknesses of the two MD methods. The classical MD simulations and the CPMD simulations both give Fe-water distances in good agreement with experiment, but for the intramolecular vibrations, the classical MD yields considerably better absolute frequencies and ion-induced frequency shifts. On the other hand, the CPMD method performs considerably better than the classical MD in describing the intramolecular geometry of the water molecule in the first hydration shell and the average first shell···second shell hydrogen-bond distance. Differences between the two methods are also found with respect to the second-shell water orientations. The effect of the small box size (32 vs 512 water molecules) was evaluated by comparing results from classical simulations using different box sizes; non-negligible effects are found for the ion-water distance and the tilt angles of the water molecules in the second hydration shell and for the O-D stretching vibrational frequencies of the water molecules in the first hydration shell.

  • 17.
    Arismendi-Arrieta, Daniel J.
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Sen, Anik
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Eriksson, Anders
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Broqvist, Peter
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Kullgren, Jolla
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    H2O2(s) and H2O22H2O(s) crystals compared with ices: DFT functional assessment and D3 analysis2023Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 159, nr 19, artikkel-id 194701Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The H2O and H2O2 molecules resemble each other in a multitude of ways as has been noted in the literature. Here, we present density functional theory (DFT) calculations for the H2O2(s) and H2O2<middle dot>2H(2)O(s) crystals and make selected comparisons with ice polymorphs. The performance of a number of dispersion-corrected density functionals-both self-consistent and a posteriori ones-are assessed, and we give special attention to the D3 correction and its effects. The D3 correction to the lattice energies is large: for H2O2(s) the D3 correction constitutes about 25% of the lattice energy using PBE, much more for RPBE, much less for SCAN, and it primarily arises from non-H-bonded interactions out to about 5 & Aring;.The large D3 corrections to the lattice energies are likely a consequence of several effects: correction for missing dispersion interaction, the ability of D3 to capture and correct various other kinds of limitations built into the underlying DFT functionals, and finally some degree of cell-contraction-induced polarization enhancement. We find that the overall best-performing functionals of the twelve examined are optPBEvdW and RPBE-D3. Comparisons with DFT assessments for ices in the literature show that where the same methods have been used, the assessments largely agree.

    Fulltekst (pdf)
    fulltext
  • 18. Bakker, A
    et al.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi. strukturkemi.
    Lindgren, Jan
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi. strukturkemi.
    Probst, M
    Bopp, Ph
    A molecular dynamics simulation of an aqueous aluminium (III) chloride solution with three-body interactions.2000Inngår i: Int. J. Quantum Chem., Vol. 80, s. 892-Artikkel i tidsskrift (Fagfellevurdert)
  • 19. BAKKER, ALBERT
    et al.
    GEJJI, SHRIDHAR
    LINDGREN, JAN
    HERMANSSON, KERSTI
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Kemiska institutionen.
    PROBST, MICHAEL M
    CONTACT ION-PAIR FORMATION AND ETHER OXYGEN COORDINATION IN THE POLYMER ELECTROLYTES M[N(CF3SO2)(2)](2)PEO(N) FOR M=MG, CA, SR AND BA1995Inngår i: Polymer, ISSN 0032-3861, E-ISSN 1873-2291, Vol. 36, nr 23, s. 4371-4378Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The polymer electrolytes M[N(CF3SO2)(2)](2)PEO(n) for M = Mg, Ca, Sr and Ba have been investigated using infra-red spectroscopy, differential scanning calorimetry and impedance spectroscopy. The effects of varying concentration (n = 6-40) and temperature (25-95 degrees C) on the contact ion pair formation and cation coordination have been studied. Contact ion pairs are only found for the most concentrated samples (n < 9). Ion pairs occur with two types of structures: one type is found far samples containing Mg2+ and the other for samples with Ca2+, Sr2+ and Ba2+. The conductivities of the samples are discussed in terms of radii and coordination numbers of the cations.

  • 20. Bakker, Albert
    et al.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Lindgren, Jan
    Probst, Michael M
    Bopp, Philippe A
    Interaction of aluminum(III) with water. An ab initio study1999Inngår i: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 75, nr 4-5, s. 659-669Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Hydrated Al(3+) ions [Al(H(2)O)(n)](3+), n = 1-6, were examined with ab Initio self-consistent field (SCF) calculations. The relative contributions of two-, three-, and higher-body terms to the total interaction energy for an [Al(H(2)O)(6)](3+) complex were calculated The sum of all three-body contributions amounts to - 30% of the sum of all pair-additive contributions and is opposite in sign. The three-body energy contributions were also derived for two types of [Al(H(2)O)(2)](3+) complexes. in the first type, both water molecules reside in the first hydration shell of Al(3+) and in the second type there is one in the first shell and one in the second. Altogether 15,500 triplets were investigated and analytical two- and three-body potential energy functions were derived via a fitting procedure. (C) 1999 John Wiley & Sons, Inc.

  • 21. Bakker, Albert
    et al.
    Lindgren, Jan
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Kemiska institutionen.
    Polymer electrolytes based on triblock-copoly(oxyethylene/oxypropylene/oxyethylene) systems1996Inngår i: Polymer, ISSN 0032-3861, E-ISSN 1873-2291, Vol. 37, nr 10, s. 1871-1878Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Polymer electrolytes based on triblock copolymers of ethylene oxide (EO)/propylene oxide (PO)/ethylene oxide of moderate molecular weight and narrow block-length distributions, doped with M(CF3SO3)(2) and M[N(CF3SO2)(2)](2) (M = Mg, Ca, Sr and Ba), LiCF3SO3 and LiN(CF3SO2)(2) have been investigated using infrared spectroscopy, differential scanning calorimetry and conductivity measurements. The effects of varying the EO/PO block length, composition and temperature on the phase behaviour, ion-pair formation and conductivity of the polymer electrolytes have been studied. A two-phase microstructure has been observed. Ion pairing occurs for the triflate salts and the amount was found to be sensitive to the relative block sizes rather than the molecular weight of the copolymer. Copyright (C) 1996 Elsevier Science Ltd.

  • 22.
    Bako, Imre
    et al.
    Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2, H-1117 Budapest, Hungary.
    Daru, Janos
    Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2, H-1117 Budapest, Hungary.
    Pothoczki, Szilvia
    Hungarian Acad Sci, Wigner Res Ctr Phys, Konkoly Thege M Ut 29-33, H-1121 Budapest, Hungary.
    Pusztai, Laszlo
    Hungarian Acad Sci, Wigner Res Ctr Phys, Konkoly Thege M Ut 29-33, H-1121 Budapest, Hungary;Kumamoto Univ, Int Res Org Adv Sci & Technol, Chuo Ku, 2-39-1 Kurokami, Kumamoto 8608555, Japan.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Effects of H-bond asymmetry on the electronic properties of liquid water: An AIMD analysis2019Inngår i: Journal of Molecular Liquids, ISSN 0167-7322, E-ISSN 1873-3166, Vol. 293, artikkel-id 111579Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The effects of an asymmetric environment on the electronic properties of a water molecule in liquid water are in focus in this paper and were analysed from ab initio molecular dynamics simulations of liquid water at 300 and 350 K with the BLYP-D3 functional. We make the following observations. (1) The electronic DOS and the net molecular charge are more affected by the asymmetry of the water molecule's H-bond surroundings than by the number of H-bonded neighbours. The reverse is true for the dipole moment. (2) For all three properties, a 3-coordinated water molecule is more perturbed by accepting two H-bonds and donating one than by donating two and accepting one. (3) This order is not maintained in the calculated XES spectrum, which is less straightforward to interpret in terms of structure-property relationships than the DOS spectrum.

  • 23.
    Bakó, Imre
    et al.
    Hungarian Academy of Sciences, Budapest, Hungary.
    Lábas, Anikó
    Budapest University of Technology and Economics, Budapest, Hungary.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Oláh, Julianna
    Budapest University of Technology and Economics, Budapest, Hungary.
    How can we detect hydrogen bond local cooperativity in liquid water: A simulation study2017Inngår i: Journal of Molecular Liquids, ISSN 0167-7322, E-ISSN 1873-3166, Vol. 245, s. 140-146Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The significant cooperative effect between water molecules substantially affects the properties of liquid water. The cooperativity of hydrogen bonds means that the hydrogen bond strength is influenced by the neighboring water molecules. Another descriptor related to cooperativity is degree correlation (or static correlation) describing the probability of hydrogen-bonded molecule pairs participating in additional hydrogen-bonds. Herein we analyze the latter one in liquid water at various temperatures and densities in a series of molecular dynamics simulations with the help of knowledge from network science. We investigated how the applied hydrogen bond criteria (energetic or geometric) influence the obtained results, and showed that the energetic criterion is much more rigorous and reliable, therefore should be used for similar studies. We found that the structure of the subsystems of water molecules with 3 and 4 hydrogen-bonds is distinctly different at low temperature, 3‑hydrogen-bonded water molecules form branched chain structures at all temperature. Deconvolution of the descriptors of the mixing pattern of water molecules according to their donor and acceptor numbers showed that species with complementary hydrogen bonding properties are likely to correlate and form H-bonds with each other, while species with similar H-bond pattern tend to avoid each other. Pearson's coefficient (global descriptor of the local cooperativity) of the studied networks suggests that at normal density the H-bonded network in liquid water can be described by an uncorrelated network.

  • 24.
    Barcaro, Giovanni
    et al.
    CNR, IPCF, Inst Chem & Phys Proc, Via G Moruzzi 1, I-56124 Pisa, Italy.
    Sernenta, Luca
    CNR, IPCF, Inst Chem & Phys Proc, Via G Moruzzi 1, I-56124 Pisa, Italy.
    Monti, Susanna
    CNR, ICCOM, Inst Chem Organometall Cpds, Via G Moruzzi 1, I-56124 Pisa, Italy.
    Carravetta, Vincenzo
    CNR, IPCF, Inst Chem & Phys Proc, Via G Moruzzi 1, I-56124 Pisa, Italy.
    Broqvist, Peter
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Kullgren, Jolla
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Dynamical and Structural Characterization of the Adsorption of Fluorinated Alkane Chains onto CeO22018Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 122, nr 41, s. 23405-23413Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    The widespread use of ceria-based materials and the need to design suitable strategies to prepare eco-friendly CeO2 supports for effective catalytic screening induced us to extend our computational multiscale protocol to the modeling of the hybrid organic/oxide interface between prototypical fluorinated linear alkane chains (polyethylene-like oligomers) and low-index ceria surfaces. The combination of quantum chemistry calculations and classical reactive molecular dynamics simulations provides a comprehensive picture of the interface and discloses, at the atomic level, the main causes of typical adsorption modes. The data show that at room temperature. a moderate. percentage` of fluorine atoms (around 25%) can enhance the interaction of the organic chains by anchoring strongly pivotal fluorines to the channels of the underneath ceria (100) surface, whereas an excessive content can remarkably reduce this interaction because of the repulsion between fluorine and the negatively charged oxygen of the surface.

  • 25.
    Baudin, M
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi. strukturkemi.
    Wojcik, M
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi. strukturkemi.
    Dynamics, structure and energetics of the (001), (011) and (111) surfaces of ceria.2000Inngår i: Surf. Sci., Vol. 468, s. 51-Artikkel i tidsskrift (Fagfellevurdert)
  • 26.
    Baudin, Micael
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi. strukturkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi.
    Metal oxide surface dynamics from MD simulations: The alfa-alumina (0001) surface.2001Inngår i: Surf. Sci., Vol. 474, s. 107-Artikkel i tidsskrift (Fagfellevurdert)
  • 27.
    Baudin, Micael
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi. strukturkemi.
    Wojcik, M.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi. strukturkemi.
    MD simulations of an A12O3(ppp1,010)/CeO2(011,011) interface system.2001Inngår i: Thin Solid Films, Vol. 401, s. 159-Artikkel i tidsskrift (Fagfellevurdert)
  • 28.
    Baudin, Micael
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi. strukturkemi.
    Wojcik, M
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi. strukturkemi.
    Palmqvist, AEC
    Muhammed, M
    MD simulations of a doped ceria surface - very large surface ion motion2001Inngår i: CHEMICAL PHYSICS LETTERS, ISSN 0009-2614, Vol. 335, nr 5-6, s. 517-523Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Mean-square displacements (MSDs) and individual-ion square-displacements (ISDs) for the different constituents in Ca-doped CeO2(0 1 1) slabs at 300 K have been studied as a function of depth from the surface. Constant pressure-constant temperature MD simu

  • 29. Baudin, Micael
    et al.
    Wojcik, Mark
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Kemiska institutionen.
    A molecular dynamics study of MgO(111) slabs1997Inngår i: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 375, nr 2-3, s. 374-384Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Constant stress - constant temperature molecular dynamics simulations are reported for 30 Angstrom thick crystalline MgO (111) slabs with 2-D periodicity in the temperature range 10-1100 K. The 10 K run was 3.75 ps, the 300 K run was 41.25 ps while the others were 11.25 ps. The shell-model potential was used and the long-range interaction was taken into account with the 2-D Ewald summation technique. Two different models have been used in order to achieve the necessary charge compensation for the polar (111) surface. The relaxation of the surface structure and its temperature dependence have been investigated and compared with bulk MgO. The average coordination number in the surface layer and the surface energy are presented. The dynamics in the slab system is presented in terms of atomic mean-square displacements and vibrational density-of-states curves as a function of depth from the surface. (C) 1997 Elsevier Science B.V.

  • 30.
    Bhowmik, Arghya
    et al.
    Dept Energy Convers & Storage, Bldg 301, DK-2800 Lyngby, Denmark..
    Berecibar, Maitane
    Vrije Univ Brussel, Battery Innovat Ctr, MOBI Res Grp, Pl Laan 2, B-1050 Brussels, Belgium..
    Casas-Cabanas, Montse
    Basque Res & Technol Alliance BRTA, Ctr Cooperat Res Alternat Energies CIC EnergiGUNE, Parque Tecnol Alava,Albert Einstein 48, Vitoria 01510, Spain.;Ikerbasque, Basque Fdn Sci, Maria Diaz de Haro 3, Bilbao 48013, Spain.;Alistore ERI, Amiens, France..
    Csanyi, Gabor
    Univ Cambridge, Engn Lab, Trumpington St, Cambridge CB2 1PZ, England..
    Dominko, Robert
    Alistore ERI, Amiens, France.;Natl Inst Chem, Hajdrihova 19, Ljubljana 1000, Slovenia.;Univ Ljubljana, FKKT, Vecna Pot 113, Ljubljana 1000, Slovenia..
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Palacin, M. Rosa
    Alistore ERI, Amiens, France.;CSIC, Inst Ciencia Mat Barcelona, ICMAB, Campus UAB, Bellaterra 08193, Catalonia, Spain..
    Stein, Helge S.
    Helmholtz Inst UIm, Helmholtzstr 11, D-89081 Ulm, Germany.;Karlsruhe Inst Technol, Inst Phys Chem, Fritz Haber Weg 2, D-76131 Karlsruhe, Germany..
    Vegge, Tejs
    Dept Energy Convers & Storage, Bldg 301, DK-2800 Lyngby, Denmark.;Alistore ERI, Amiens, France..
    Implications of the BATTERY 2030+ AI-Assisted Toolkit on Future Low-TRL Battery Discoveries and Chemistries2022Inngår i: Advanced Energy Materials, ISSN 1614-6832, E-ISSN 1614-6840, Vol. 12, nr 17, artikkel-id 2102698Artikkel, forskningsoversikt (Fagfellevurdert)
    Abstract [en]

    BATTERY 2030+ targets the development of a chemistry neutral platform for accelerating the development of new sustainable high-performance batteries. Here, a description is given of how the AI-assisted toolkits and methodologies developed in BATTERY 2030+ can be transferred and applied to representative examples of future battery chemistries, materials, and concepts. This perspective highlights some of the main scientific and technological challenges facing emerging low-technology readiness level (TRL) battery chemistries and concepts, and specifically how the AI-assisted toolkit developed within BIG-MAP and other BATTERY 2030+ projects can be applied to resolve these. The methodological perspectives and challenges in areas like predictive long time- and length-scale simulations of multi-species systems, dynamic processes at battery interfaces, deep learned multi-scaling and explainable AI, as well as AI-assisted materials characterization, self-driving labs, closed-loop optimization, and AI for advanced sensing and self-healing are introduced. A description is given of tools and modules can be transferred to be applied to a select set of emerging low-TRL battery chemistries and concepts covering multivalent anodes, metal-sulfur/oxygen systems, non-crystalline, nano-structured and disordered systems, organic battery materials, and bulk vs. interface-limited batteries.

    Fulltekst (pdf)
    fulltext
  • 31. Bischof, Gerhard
    et al.
    Silbernagl, Alexander
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Kemiska institutionen.
    Probst, Michael
    Quantum chemical study of the molecular dynamics of hydrated Li+ and Be2+ cations1997Inngår i: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 65, nr 5, s. 803-816Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Molecular dynamics simulations of clusters of Li+ and Be2(+) cations with up to 12 water molecules were performed calculating the particle trajectories using Hartree-Fock-derived forces. It was found that independent of the starting configuration tetrahedral clusters are obtained in less than 1 ps. Only for Li+ clusters, transition states with five and three water molecules are found. We discuss the structures of the clusters and the vibrational dynamics of the water molecules and compare them with other ab initio simulations, with simulations using analytical potential functions, and with static calculations. Water-dissociation (hydrogen transfer) reactions which take place at elevated temperatures were investigated. (C) 1997 John Wiley & Sons, Inc.

  • 32.
    Broqvist, Peter
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Kullgren, Jolla
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Wolf, Matthew J.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    van Duin, Adri C. T.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles2015Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, nr 24, s. 13598-13609Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We have developed a reactive force-field of the ReaxFF type for stoichiometric ceria (CeO2) and partially reduced ceria (CeO2-x). We describe the parametrization procedure and provide results validating the parameters in terms of their ability to accurately describe the oxygen chemistry of the bulk, extended surfaces, surface steps, and nanoparticles of the material. By comparison with our reference electronic structure method (PBE+U), we find that the stoichiometric bulk and surface systems are well reproduced in terms of bulk modulus, lattice parameters, and surface energies. For the surfaces, step energies on the (111) surface are also well described. Upon reduction, the force-field is able to capture the bulk and surface vacancy formation energies (E-vac), and in particular, it reproduces the E-vac variation with depth from the (110) and (111) surfaces. The force-field is also able to capture the energy hierarchy of differently shaped stoichiometric nanoparticles (tetrahedra, octahedra, and cubes), and of partially reduced octahedra. For these reasons, we believe that this force-field provides a significant addition to the method repertoire available for simulating redox properties at ceria surfaces.

  • 33.
    Broqvist, Peter
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Kullgren, Jolla
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Zhang, Chao
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Du, Dou
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Kebede, Getachew
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Rafieefar, Ali
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Mitev, Pavlin D.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Chemistry of Complex Materials2017Konferansepaper (Annet vitenskapelig)
  • 34.
    Broqvist, Peter
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Kullgren, Jolla
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Zhang, Chao
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Mitev, Pavlin D.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Chemistry of Complex Materials2019Konferansepaper (Annet vitenskapelig)
  • 35. Carrasco, J
    et al.
    Illas, F
    Lopez, N
    Kotomin, E.A.
    Zhukovskii, Yu.F.
    Piskunov, S
    Maier, J
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi. strukturkemi.
    First principles simulations of F centers in cubic SrTiO32005Inngår i: physica status solidi (c), Vol. 2, nr 1, s. 153-158Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Atomic and electronic structure of regular and O-deficient SrTiO3 have been studied. Several types of first principles atomistic simulations: Hartree-Fock method, Density Functional Theory, and hybrid HF-DFT functionals, have been applied to periodic models that consider supercells of different sizes (ranging between 40 and 240 atoms). We confirm the ionic character of the Sr-O bonds and the high covalency of the Ti-O2 substructure. For the stoichiometric cubic crystal; the lattice constant and bulk modulus correctly reproduce the experimental data whereas the band gap is only properly obtained by the B3PW functional. The relaxed geometry around the F center shows a large expansion of the two nearest Ti ions. Moreover, the vacancy formation energy is extremely sensitive to the size and the shape of the supercell as well as the calculation method. The electronic density map indicates the redistribution of two electrons of the missing O atom between the vacancy and 3d atomic orbitals of the two nearest Ti ions, in contrast to the F centers in ionic oxides where the charge centroid does not change.

  • 36. Castelli, Ivano E.
    et al.
    Arismendi-Arrieta, Daniel J.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Bhowmik, Arghya
    Cekic-Laskovic, Isidora
    Clark, Simon
    Dominko, Robert
    Flores, Eibar
    Flowers, Jackson
    Ulvskov Frederiksen, Karina
    Friis, Jesper
    Grimaud, Alexis
    Vels Hansen, Karin
    Hardwick, Laurence J.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Königer, Lukas
    Lauritzen, Hanne
    Le Cras, Frédéric
    Li, Hongjiao
    Lyonnard, Sandrine
    Lorrmann, Henning
    Marzari, Nicola
    Niedzicki, Leszek
    Pizzi, Giovanni
    Rahmanian, Fuzhan
    Stein, Helge
    Uhrin, Martin
    Wenzel, Wolfgang
    Winter, Martin
    Wölke, Christian
    Vegge, Tejs
    Data Management Plans: the Importance of Data Management in the BIG-MAP Project2021Inngår i: Batteries & Supercaps, E-ISSN 2566-6223, Vol. 4, nr 12, s. 1803-1812Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Open access to research data is increasingly important for accelerating research. Grant authorities therefore request detailed plans for how data is managed in the projects they finance. We have recently developed such a plan for the EU H2020 BIG-MAP project-a cross-disciplinary project targeting disruptive battery-material discoveries. Essential for reaching the goal is extensive sharing of research data across scales, disciplines and stakeholders, not limited to BIG-MAP and the European BATTERY 2030+ initiative but within the entire battery community. The key challenges faced in developing the data management plan for such a large and complex project were to generate an overview of the enormous amount of data that will be produced, to build an understanding of the data flow within the project and to agree on a roadmap for making all data FAIR (findable, accessible, interoperable, reusable). This paper describes the process we followed and how we structured the plan.

    Fulltekst (pdf)
    fulltext
  • 37.
    Castleton, Christopher
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi.
    Kullgren, Jolla
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi.
    Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria2007Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 127, nr 24, s. 244704-244704-11Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We examine the real space structure and the electronic structure (particularly Ce4f electron localization) of oxygen vacancies in CeO2 (ceria) as a function of U in density functional theory studies with the rotationally invariant forms of the LDA+U and GGA+U functionals. The four nearest neighbor Ce ions always relax outwards, with those not carrying localized Ce4f charge moving furthest. Several quantification schemes show that the charge starts to become localized at U~3 eV and that the degree of localization reaches a maximum at ~6 eV for LDA+U or at ~5.5 eV for GGA+U. For higher U it decreases rapidly as charge is transferred onto second neighbor O ions and beyond. The localization is never into atomic corelike states; at maximum localization about 80-90% of the Ce4f charge is located on the two nearest neighboring Ce ions. However, if we look at the total atomic charge we find that the two ions only make a net gain of (0.2-0.4)e each, so localization is actually very incomplete, with localization of Ce4f electrons coming at the expense of moving other electrons off the Ce ions. We have also revisited some properties of defect-free ceria and find that with LDA+U the crystal structure is actually best described with U=3-4 eV, while the experimental band structure is obtained with U=7-8 eV. (For GGA+U the lattice parameters worsen for U>0 eV, but the band structure is similar to LDA+U.) The best overall choice is U~6 eV with LDA+U and ~5.5 eV for GGA+U, since the localization is most important, but a consistent choice for both CeO2 and Ce2O3, with and without vacancies, is hard to find.

  • 38.
    Castleton, Christopher
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi.
    Nokbin, Somkiat
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi, Strukturkemi.
    Charge transfer and adhesion in Rh/MgO(001)2008Inngår i: Proceedings of the 17th international vacuum congress/13th international conference on surface science/international conference on nanoscience and technology / [ed] Johansson LSO; Andersen JN; Gothelid M; Helmersson U; Montelius L; Rubel M; Setina J; Wernersson LE, 2008, Vol. 100, nr 8, s. 082027-Konferansepaper (Fagfellevurdert)
    Abstract [en]

    Ab initio density functional calculations are reported for Rh adlayers on MgO(001) at coverages of 1, 1/2 and 1/8 monolayers. It is shown that charge is transferred from oxide surface to the Rh adatoms. The transfer ranges from 0.06 e to 0.27 e, depending upon adsorption site and coverage. In comparison, transfers of 0.08 e from adatom to surface and 0.32 e surface to adatom are found for monolayer coverages of Mg and O, respectively. With the Rh adatoms, significant charge polarization of both Rh and the surface are also seen, but it is never-the-less found that the adhesion energy is linearly related to the charge transfer, with the most stable adsorption site at any particular coverage being the one at which the charge transfer is a maximum.

  • 39.
    Castleton, Christopher
    et al.
    Uppsala universitet, Sweden.
    Nokbin, Somkiat
    Uppsala universitet, Sweden.
    Hermansson, Kersti
    Uppsala universitet, Sweden.
    Charge transfer and adhesion in Rh/MgO(001)2008Inngår i: Proceedings of the 17th international vacuum congress/13th international conference on surface science/international conference on nanoscience and technology / [ed] Johansson LSO; Andersen JN; Gothelid M; Helmersson U; Montelius L; Rubel M; Setina J; Wernersson LE, 2008, s. 082027-Konferansepaper (Fagfellevurdert)
    Abstract [en]

    Ab initio density functional calculations are reported for Rh adlayers on MgO(001) at coverages of 1, 1/2 and 1/8 monolayers. It is shown that charge is transferred from oxide surface to the Rh adatoms. The transfer ranges from 0.06 e to 0.27 e, depending upon adsorption site and coverage. In comparison, transfers of 0.08 e from adatom to surface and 0.32 e surface to adatom are found for monolayer coverages of Mg and O, respectively. With the Rh adatoms, significant charge polarization of both Rh and the surface are also seen, but it is never-the-less found that the adhesion energy is linearly related to the charge transfer, with the most stable adsorption site at any particular coverage being the one at which the charge transfer is a maximum.

  • 40.
    Castleton, Christopher
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Nokbin, Somkiat
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Correlations between magnetic properties and bond formation in Rh–MgO(0 0 1)2007Inngår i: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 601, nr 5, s. 1218-1230Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    We present the results of first principles calculations for the magnetism of Rh adlayers on MgO(0 0 1), at three different adsorption sites and three different coverages, corresponding to 1, 1/2 and 1/8 monolayers. Finite magnetization is found in all cases except that of one Rh monolayer above the oxygen site, which is also the most stable. We examine how the magnetization changes as a function of the Rh–surface distance and relate this to changes in the real-space charge density and in the density of states (DOS) as the Rh adlayer interacts with the surface. We find that increasing either the Rh–Rh interaction strength or the Rh–surface interaction strength leads to reduced magnetization, while increasing the former drives a crossover from localized (atomic) to itinerant magnetism. Neither the magnetic transition itself, nor the localized-to-itinerant magnetism crossover, is found to be directly related to the formation of Rh–surface bonds. From a practical point of view, we predict that magnetism in the Rh–MgO(0 0 1) system is most likely to be found experimentally at reduced coverages and at low temperatures.

  • 41.
    Cheng, Cheng
    et al.
    Henan Normal Univ, Coll Phys & Mat Sci, Xinxiang 453007, Henan, Peoples R China.
    Zhang, Xilin
    Henan Normal Univ, Coll Phys & Mat Sci, Xinxiang 453007, Henan, Peoples R China.
    Yang, Zongxian
    Henan Normal Univ, Coll Phys & Mat Sci, Xinxiang 453007, Henan, Peoples R China;Henan Normal Univ, Natl Demonstrat Ctr Expt Phys Educ, Xinxiang 453007, Henan, Peoples R China.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Identification of High-Performance Single-Atom MXenes Catalysts for Low-Temperature CO Oxidation2019Inngår i: Advanced Theory and Simulations, E-ISSN 2513-0390, Vol. 2, nr 8, artikkel-id 1900006Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    On the basis of first-principles calculations, Fe, Co, Ni, Cu, Zn, Ru, Rh, Ag, Ir, Pt, and Au decorated Mo2CO2-delta monolayers are investigated as potential single-atom catalyst (SAC) candidates for low-temperature CO oxidation reaction. From a first screening based on intuitive criteria concerning metal sintering, CO poisoning, and O-2 adsorption strength, the Zn/Mo2CO2-delta system is selected for further scrutiny by means of reactivity calculations for different CO concentrations. A lower barrier is found for Eley-Rideal reaction mechanism than for the Langmuir-Hinshelwood mechanism. The low Eley-Rideal barrier (0.15 eV) is attributed to the fact that the Zn atom weakens the O-O bond considerably and the electrophilic attack of CO weakens it further. The main conclusion is that this system is a promising low-temperature SAC candidate with a lower energy barrier for CO oxidation than noble metal and other 2D SAC systems investigated.

  • 42.
    Colozza, Noemi
    et al.
    Univ Roma Tor Vergata, Dipartimento Sci & Tecnol Chim, Via Ric Sci, I-00133 Rome, Italy.
    Sassolini, Alessandro
    ARPA Lazio, Via Salaria Aquila 6-8, I-02100 Rieti, Italy.
    Agosta, Lorenzo
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Bonfanti, Alfredo
    Municipal Milan, Monuments & Fountains Maintenance & Management Office, Milan, Italy.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Arduini, Fabiana
    Univ Roma Tor Vergata, Dipartimento Sci & Tecnol Chim, Via Ric Sci, I-00133 Rome, Italy; SENSE4MED, Via Renato Rascel 30, I-00128 Rome, Italy.
    A Paper-Based Potentiometric Sensor for Solid Samples: Corrosion Evaluation of Reinforcements Embedded in Concrete Structures as a Case Study2020Inngår i: ChemElectroChem, E-ISSN 2196-0216, Vol. 7, nr 10, s. 2274-2282Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Herein, we present the first paper-based device for facing one of the worldwide concerns of the Modern age: the corrosion-induced deterioration of reinforced concrete. Indeed, the monitoring of corrosion extent in reinforced concrete constructions has been acknowledged as a priority for public safety. In this work, the porosity properties of a paper-based screen-printed Ag/AgCl electrode were exploited for realising a smart analytical tool to be directly applied on the solid surface of concrete for the evaluation of corrosion. The analysis was carried out by measuring the electrochemical potential between the metallic reinforcement and the sensor, needing only 70 mu L of electrolyte solution. The sensor was firstly tested in the laboratory using reinforced concrete samples and then applied on the real outdoor artwork Music Collection Session by Arman (Milan, Italy). A summary of the main available non-destructive techniques for corrosion monitoring is reported to provide a critic overview.

  • 43.
    Colozza, Noemi
    et al.
    Univ Roma Tor Vergata, Dept Chem Sci & Technol, Via Ric Sci, I-00133 Rome, Italy..
    Tazzioli, Sara
    Univ Roma Tor Vergata, Dept Chem Sci & Technol, Via Ric Sci, I-00133 Rome, Italy..
    Sassolini, Alessandro
    ARPA Lazio, Via Salaria Aquila 6-8, I-02100 Rieti, Italy..
    Agosta, Lorenzo
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    di Monte, Maria Giuseppina
    Direz Reg Musei Lazio, Museo Giacomo Manzu Ardea, Piazza San Marco 49, I-00186 Rome, Italy..
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Arduini, Fabiana
    Univ Roma Tor Vergata, Dept Chem Sci & Technol, Via Ric Sci, I-00133 Rome, Italy..
    Multiparametric analysis by paper-assisted potentiometric sensors for diagnostic and monitoring of reinforced concrete structures2021Inngår i: Sensors and actuators. B, Chemical, ISSN 0925-4005, E-ISSN 1873-3077, Vol. 345, artikkel-id 130352Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Reinforced concrete has been employed worldwide as a leading building material for public and private structures as well as in modern sculptural art. Although the unrivalled mechanical strength and modelling versatility of this material, several interrelated processes are responsible for its progressive degradation (e.g., carbonation, penetration of aging-promoting agents), decreasing its long-last durability and representing a risk for the public security or the cultural heritage. With the aim to tackle this issue, the present work reports a novel configuration of a screen-printed sensor, obtained by the combination of flexible and robust polyester support and wax-printed filter paper device for the direct application on the concrete surface. Our sensor consists of a polyester-printed three-electrochemical cell that allows dual measurements on reinforced concrete, namely (i) the evaluation of corrosion probability of the metallic reinforcements (which outperforms the half-cell potential standard method) and (ii) the employment of a pH-sensitive iridium oxide film for the measurement of the pH of concrete. The paper was used as a porous material capable of ensuring the electrochemical connection between the Ag/AgCl printed electrode and the concrete solid matrix, acting also as a protective envelope for the electrode. After the laboratory tests, which revealed the noteworthy performances of the sensors in distinguishing among different levels of corrosion as well as measuring the pH of concrete, the developed sensor was applied for on-site measurement at the Giacomo Manzu Museum (Ardea, Italy), demonstrating its suitability for the real application to cultural heritage conservation. Overall, this easy-to-handle and non-invasive diagnostic device provides an innovative analytical approach for the on-site and prompt multiparametric monitoring of the physico-chemical phenomena that endanger the long-lasting preservation of reinforced concrete structures.

  • 44.
    Colozza, Noemi
    et al.
    Univ Roma Tor Vergata, Dept Chem Sci & Technol, I-00133 Rome, Italy..
    Tazzioli, Sara
    Univ Roma Tor Vergata, Dept Chem Sci & Technol, I-00133 Rome, Italy..
    Sassolini, Alessandro
    ARPA Lazio, I-02100 Rieti, Italy..
    Agosta, Lorenzo
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    di Monte, Maria Giuseppina
    Direz Reg Musei Lazio, Museo Giacomo Manzu Ardea, I-00186 Rome, Italy..
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Arduini, Fabiana
    Univ Roma Tor Vergata, Dept Chem Sci & Technol, I-00133 Rome, Italy.;SENSE4MED, I-00128 Rome, Italy..
    Vertical-Flow Paper Sensor for On-Site and Prompt Evaluation of Chloride Contamination in Concrete Structures2021Inngår i: Analytical Chemistry, ISSN 0003-2700, E-ISSN 1520-6882, Vol. 93, nr 43, s. 14369-14374Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Corrosion occurring in reinforced concrete has turned into a primary concern of the current century, concrete being the most ubiquitous and predominant material used in the construction industry. Among the many interrelated processes that trigger corrosion of metallic reinforcements, the penetration of chloride ions into the concrete matrix is the most insidious threat. Herein, we developed the first electrochemical device entirely made of paper that allows for the direct, prompt, and noninvasive evaluation of free chloride ion contamination in concrete-based constructions. Our device is based on a three-layer wax-modified filter paper, consisting of two Ag/AgCl screen-printed electrodes that are interfaced by a junction pad in a sandwich-like configuration. Filter paper allows for generating a vertical-flow potentiometric device capable of measuring the electrochemical potential between two solutions containing different concentrations of chloride ions, which are separately drop-cast on the top and bottom layers. After demonstrating the analytical performance of the device, the same principle was applied to the evaluation of the chloride contents in different concrete samples, exploiting paper as a suitable interfacing material for potentiometric measurements on the cement solid surface. Laboratory-prepared concrete samples with known chloride contents were first assessed, and then, the paper-based vertical-flow device was applied to real concrete structures at the Giacomo Manzu Museum (Ardea, Italy) for the evaluation of chloride contamination caused by the proximity to the seaside. The capability of our device to provide timely warning of the risk conditions of concrete-based artifacts was demonstrated.

  • 45. de Carolis, Stefano
    et al.
    Pascual, Jose Luis
    Pettersson, Lars G.M.
    Baudin, Micael
    Wojcik, Mark
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för materialkemi.
    Palmqvist, Anders E.C.
    Muhammed, Mamoun
    Structure and electronic properties of Ca-doped CeO2 and implications on catalytic activity: An experimental and theoretical study1999Inngår i: J PHYS CHEM B, ISSN 1089-5647, Vol. 103, nr 36, s. 7627-7636Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Doping CeO2 with for example, Ca gives an enhanced reactivity toward reduction of SO2 by CO, and total combustion of methane. Theoretical modeling using static minimizations and molecular dynamics (MD) simulations of the doped (110) face in combination with ab initio quantum chemical cluster models shows large effects on the Ce(IV)/Ce(III) balance due to the doping. Computed oxygen-to-cerium charge-transfer energies are strongly reduced as a result of the introduction of defects and oxygen vacancies, but not sufficiently to explain the observed reactivities. The structures resulting from the MD simulations for both the doped and undoped material are in good agreement with recent experimental pulsed neutron scattering results.

  • 46.
    Dennis Larsson, Ernst
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Kullgren, Jolla
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    DFT studies of CO2 hydrogenation on Ru/TiO2(101)2017Konferansepaper (Annet vitenskapelig)
  • 47. Dennis Larsson, Ernst
    et al.
    Pazoki, Meysam
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Fysikalisk kemi. Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Kullgren, Jolla
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Computational Green Chemistry2017Konferansepaper (Annet vitenskapelig)
  • 48.
    Du, Dou
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Broqvist, Peter
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Kullgren, Jolla
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Simulated temperature programmed reduction by H2 — a key to understanding OSC on nanoceriaManuskript (preprint) (Annet vitenskapelig)
  • 49.
    Du, Dou
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi. Uppsala Univ, Dept Chem, Angstrom Lab, Box 538, S-75121 Uppsala, Sweden.
    Kullgren, Jolla
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Broqvist, Peter
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    From Ceria Clusters to Nanoparticles: Superoxides and Supercharging2019Inngår i: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, nr 3, s. 1742-1750Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Several studies have reported a dramatically increased oxygen storage capacity (OSC) for small ceria nanoparticles (∼5 nm). Both experiments and theory have correlated this effect with superoxide ion formation. In previous studies, density functional theory (DFT) calculations with the PBE+U density functional have been used, and the obtained results were only in qualitative agreement with the experimental observations. One severe problem is the underbinding of the O2 molecule upon superoxide ion formation, which suggests that such species should not exist above room temperature. In this work, we use hybrid DFT functional to resolve this problem. We find that the discrepancy between theory and experiment originates from an incorrect estimate of the energy associated with the localized f-electrons with respect to the oxygen p-levels. By using average O2 adsorption energies from hybrid DFT calculations, extrapolated to large nanoparticles (3−10 nm), in conjunction with first-order desorption kinetics, we find that superoxide ions are indeed stable on nanosized ceria well above room temperature, in accordance with experiments.

  • 50.
    Du, Dou
    et al.
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Kullgren, Jolla
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Kocmaruk, Bojana
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Hermansson, Kersti
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Broqvist, Peter
    Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för kemi - Ångström, Strukturkemi.
    Simulated temperature programmed desorption experiments for calcined nanoceria powders2020Inngår i: Journal of Catalysis, ISSN 0021-9517, E-ISSN 1090-2694, Vol. 384, s. 252-259Artikkel i tidsskrift (Fagfellevurdert)
    Abstract [en]

    Density functional theory calculations (DFT), coupled with microkinetic modelling, have been used to simulate Temperature Programmed Desorption (TPD) experiments for calcined ceria nanopowders with the aim to gain insight into the chemistry governing their high redox activity. Our simulations consider two main nanoparticle models. One is a perfect ceria octahedron supercharged with adsorbed oxygen molecules turned into superoxide ions, as has previously been used to explain the enhanced oxygen storage capacity (OSC) in nanoceria. The other model is a variant where we have introduced oxygen vacancies under ridge Ce ions, thereby reducing their coordination numbers to five. The results from our microkinetic modelling suggest that including such five-coordinated Ce adsorption sites results in a TPD spectrum that better matches the experimental counterpart in terms of both peak position and width. In addition, this new structural model allows for the co-existence of Ce3+ ions, superoxide ions and O-2 molecules, as seen in experiments in the literature.

123456 1 - 50 of 276
RefereraExporteraLink til resultatlisten
Permanent link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf