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  1. AU="Horstmann, Robin"
  2. AU=Bishop Gerard J AU=Bishop Gerard J
  3. AU="Grothey, Arnhild"
  4. AU="Agata Ars Cywinska"
  5. AU="Smith, Lynette"
  6. AU="Craig J. McClain"
  7. AU="Esparza L.H.R."
  8. AU="Sánchez-Mendoza, Luz Marina"
  9. AU="Managh, Amy J"
  10. AU="Santer, Svetlana"
  11. AU="Svirin, Pavel"
  12. AU=Mause Sebastian F AU=Mause Sebastian F
  13. AU="Camacho, M R"
  14. AU="Thaprawat, Pariyamon"
  15. AU="Ng, Ying Ying"
  16. AU="Ramsden, Jeremy"
  17. AU="Maier, Alice"
  18. AU="Stoler, Robert"
  19. AU="Camp, Christina"
  20. AU="Morganti, Giulia"
  21. AU="Saini, Avneesh K"
  22. AU="Sansores-García, Leticia"
  23. AU="Vemulapalli, Krishna"
  24. AU=Beer Tomasz M
  25. AU="Maloney, Jillian"
  26. AU="Wallwork K."
  27. AU="Zhao, Shuoqi"
  28. AU="Brouwer, Marlies"
  29. AU="Diarrassouba, Assetou"
  30. AU="Kumar, Seema"
  31. AU="Díaz-Coello, S"
  32. AU="Madden, Richard C"
  33. AU="Walker, Andrew B"
  34. AU="Deol, Sundeep S"
  35. AU="Novo, Evlyn Márcia Moraes de Leão"

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Treffer 1 - 6 von insgesamt 6

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  1. Artikel: Structural and Dynamical Properties of Liquids in Confinements: A Review of Molecular Dynamics Simulation Studies

    Horstmann, Robin / Hecht, Lukas / Kloth, Sebastian / Vogel, Michael

    Langmuir. 2022 May 17, v. 38, no. 21

    2022  

    Abstract: Molecular dynamics (MD) simulations are a powerful tool for detailed studies of altered properties of liquids in confinement, in particular, of changed structures and dynamics. They allow, on one hand, for perfect control and systematic variation of the ... ...

    Abstract Molecular dynamics (MD) simulations are a powerful tool for detailed studies of altered properties of liquids in confinement, in particular, of changed structures and dynamics. They allow, on one hand, for perfect control and systematic variation of the geometries and interactions inherent in confinement situations and, on the other hand, for type-selective and position-resolved analyses of a huge variety of structural and dynamical parameters. Here, we review MD simulation studies on various types of liquids and confinements. The main focus is confined aqueous systems, but also ionic liquids and polymer and silica melts are discussed. Results for confinements featuring different interactions, sizes, shapes, and rigidity will be presented. Special attention will be given to situations in which the confined liquid and the confining matrix consist of the same type of particles and, hence, disparate liquid–matrix interactions are absent. Findings for the magnitude and the range of wall effects on molecular positions and orientations and on molecular dynamics, including vibrational motion and structural relaxation, are reviewed. Moreover, their dependence on the parameters of the confinement and their relevance to theoretical approaches to the glass transition are addressed.
    Schlagwörter glass transition ; liquids ; molecular dynamics ; polymers ; silica
    Sprache Englisch
    Erscheinungsverlauf 2022-0517
    Umfang p. 6506-6522.
    Erscheinungsort American Chemical Society
    Dokumenttyp Artikel
    ZDB-ID 2005937-1
    ISSN 1520-5827 ; 0743-7463
    ISSN (online) 1520-5827
    ISSN 0743-7463
    DOI 10.1021/acs.langmuir.2c00521
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  2. Artikel ; Online: Structural and Dynamical Properties of Liquids in Confinements: A Review of Molecular Dynamics Simulation Studies.

    Horstmann, Robin / Hecht, Lukas / Kloth, Sebastian / Vogel, Michael

    Langmuir : the ACS journal of surfaces and colloids

    2022  Band 38, Heft 21, Seite(n) 6506–6522

    Abstract: Molecular dynamics (MD) simulations are a powerful tool for detailed studies of altered properties of liquids in confinement, in particular, of changed structures and dynamics. They allow, on one hand, for perfect control and systematic variation of the ... ...

    Abstract Molecular dynamics (MD) simulations are a powerful tool for detailed studies of altered properties of liquids in confinement, in particular, of changed structures and dynamics. They allow, on one hand, for perfect control and systematic variation of the geometries and interactions inherent in confinement situations and, on the other hand, for type-selective and position-resolved analyses of a huge variety of structural and dynamical parameters. Here, we review MD simulation studies on various types of liquids and confinements. The main focus is confined aqueous systems, but also ionic liquids and polymer and silica melts are discussed. Results for confinements featuring different interactions, sizes, shapes, and rigidity will be presented. Special attention will be given to situations in which the confined liquid and the confining matrix consist of the same type of particles and, hence, disparate liquid-matrix interactions are absent. Findings for the magnitude and the range of wall effects on molecular positions and orientations and on molecular dynamics, including vibrational motion and structural relaxation, are reviewed. Moreover, their dependence on the parameters of the confinement and their relevance to theoretical approaches to the glass transition are addressed.
    Sprache Englisch
    Erscheinungsdatum 2022-05-17
    Erscheinungsland United States
    Dokumenttyp Journal Article ; Review
    ZDB-ID 2005937-1
    ISSN 1520-5827 ; 0743-7463
    ISSN (online) 1520-5827
    ISSN 0743-7463
    DOI 10.1021/acs.langmuir.2c00521
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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  3. Artikel ; Online: Molecular Dynamics Study of the Green Solvent Polyethylene Glycol with Water Impurities.

    Hoffmann, Markus M / Too, Matthew D / Paddock, Nathaniel A / Horstmann, Robin / Kloth, Sebastian / Vogel, Michael / Buntkowsky, Gerd

    Molecules (Basel, Switzerland)

    2024  Band 29, Heft 9

    Abstract: Polyethylene glycol (PEG) is one of the environmentally benign solvent options for green chemistry. It readily absorbs water when exposed to the atmosphere. The Molecular Dynamics (MD) simulations of PEG200, a commercial mixture of low molecular weight ... ...

    Abstract Polyethylene glycol (PEG) is one of the environmentally benign solvent options for green chemistry. It readily absorbs water when exposed to the atmosphere. The Molecular Dynamics (MD) simulations of PEG200, a commercial mixture of low molecular weight polyethyelene glycol oligomers, as well as di-, tetra-, and hexaethylene glycol are presented to study the effect of added water impurities up to a weight fraction of 0.020, which covers the typical range of water impurities due to water absorption from the atmosphere. Each system was simulated a total of four times using different combinations of two force fields for the water (SPC/E and TIP4P/2005) and two force fields for the PEG and oligomer (OPLS-AA and modified OPLS-AA). The observed trends in the effects of water addition were qualitatively quite robust with respect to these force field combinations and showed that the water does not aggregate but forms hydrogen bonds at most between two water molecules. In general, the added water causes overall either no or very small and nuanced effects in the simulation results. Specifically, the obtained water RDFs are mostly identical regardless of the water content. The added water reduces oligomer hydrogen bonding interactions overall as it competes and forms hydrogen bonds with the oligomers. The loss of intramolecular oligomer hydrogen bonding is in part compensated by oligomers switching from inter- to intramolecular hydrogen bonding. The interplay of the competing hydrogen bonding interactions leads to the presence of shallow extrema with respect to the water weight fraction dependencies for densities, viscosities, and self-diffusion coefficients, in contrast to experimental measurements, which show monotonous dependencies. However, these trends are very small in magnitude and thus confirm the experimentally observed insensitivity of these physical properties to the presence of water impurities.
    Sprache Englisch
    Erscheinungsdatum 2024-04-30
    Erscheinungsland Switzerland
    Dokumenttyp Journal Article
    ZDB-ID 1413402-0
    ISSN 1420-3049 ; 1431-5165 ; 1420-3049
    ISSN (online) 1420-3049
    ISSN 1431-5165 ; 1420-3049
    DOI 10.3390/molecules29092070
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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    Verfügbar in ZB MED Köln/Königswinter

    Zs.MO 81: Hefte anzeigen

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  4. Artikel ; Online: A Relation between the Formation of a Hydrogen-Bond Network and a Time-Scale Separation of Translation and Rotation in Molecular Liquids.

    Becher, Manuel / Horstmann, Robin / Kloth, Sebastian / Rössler, Ernst A / Vogel, Michael

    The journal of physical chemistry letters

    2022  Band 13, Heft 20, Seite(n) 4556–4562

    Abstract: We study the relation between the translational and rotational motions of liquids, which is anticipated in the framework of the Stokes-Einstein-Debye (SED) treatment. For this purpose, we exploit the fact ... ...

    Abstract We study the relation between the translational and rotational motions of liquids, which is anticipated in the framework of the Stokes-Einstein-Debye (SED) treatment. For this purpose, we exploit the fact that
    Sprache Englisch
    Erscheinungsdatum 2022-05-17
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ISSN 1948-7185
    ISSN (online) 1948-7185
    DOI 10.1021/acs.jpclett.2c00821
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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  5. Artikel ; Online: On the Behavior of the Ethylene Glycol Components of Polydisperse Polyethylene Glycol PEG200.

    Hoffmann, Markus M / Too, Matthew D / Paddock, Nathaniel A / Horstmann, Robin / Kloth, Sebastian / Vogel, Michael / Buntkowsky, Gerd

    The journal of physical chemistry. B

    2023  Band 127, Heft 5, Seite(n) 1178–1196

    Abstract: Molecular dynamics (MD) simulations are reported for [polyethylene glycol (PEG)200], a polydisperse mixture of ethylene glycol oligomers with an average molar weight of 200 g· ... ...

    Abstract Molecular dynamics (MD) simulations are reported for [polyethylene glycol (PEG)200], a polydisperse mixture of ethylene glycol oligomers with an average molar weight of 200 g·mol
    Sprache Englisch
    Erscheinungsdatum 2023-01-26
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ISSN 1520-5207
    ISSN (online) 1520-5207
    DOI 10.1021/acs.jpcb.2c06773
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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  6. Artikel: Origin of Apparent Slow Solvent Dynamics in Concentrated Polymer Solutions

    Böhmer, Till / Horstmann, Robin / Gabriel, Jan Philipp / Pabst, Florian / Vogel, Michael / Blochowicz, Thomas

    Macromolecules. 2021 Nov. 02, v. 54, no. 22

    2021  

    Abstract: Due to their size disparity, the dynamics of solvent molecules in concentrated polymer solutions can be faster by several orders of magnitude compared to the polymer matrix. Despite these observations, past research suggests that a fraction of the ... ...

    Abstract Due to their size disparity, the dynamics of solvent molecules in concentrated polymer solutions can be faster by several orders of magnitude compared to the polymer matrix. Despite these observations, past research suggests that a fraction of the solvent contributes to the slow dynamics on the timescale of the macromolecules. By combining depolarized dynamic light scattering and molecular dynamics simulations, we show that long-lived solvent–solvent cross-correlations cause these slow solvent contributions. They originate from the energy landscape that the solute imprints onto the neighboring solvent, leading to enhanced correlations between the positions and orientations of different solvent molecules until the solute relaxes. This mechanism explains the discrepancies found between the results of techniques probing collective and single-particle dynamics, such as dielectric and nuclear magnetic resonance spectroscopy. Our findings shed new light on how solvents behave in the vicinity of macromolecules and are of relevance for materials ranging from polymer-plasticizer systems to hydrated proteins.
    Schlagwörter molecular dynamics ; nuclear magnetic resonance spectroscopy ; polymers ; solutes ; solvents
    Sprache Englisch
    Erscheinungsverlauf 2021-1102
    Umfang p. 10340-10349.
    Erscheinungsort American Chemical Society
    Dokumenttyp Artikel
    ZDB-ID 1491942-4
    ISSN 1520-5835 ; 0024-9297
    ISSN (online) 1520-5835
    ISSN 0024-9297
    DOI 10.1021/acs.macromol.1c01414
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