Sedlmeier, Felix and von Hansen, Yann and Mengyu, Liang and Horinek, Dominik and Netz, Roland R. (2011) Water Dynamics at Interfaces and Solutes: Disentangling Free Energy and Diffusivity Contributions. JOURNAL OF STATISTICAL PHYSICS, 145 (2). pp. 240-252. ISSN 0022-4715,
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The dynamics of single water molecules in bulk and at interfaces is studied by means of molecular dynamics simulations. We use a recently developed stochastic method based on the Fokker-Planck equation to disentangle the contributions of the free energy and diffusivity profiles on the local dynamics. The strong variations found in the diffusivity profiles are crucial for accurately modeling the water kinetics. A comparison of hydrophobic and hydrophilic substrates and solutes yields significant differences in the diffusivities, which can be attributed to the presence of hydrogen bonds.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | LIQUID-VAPOR INTERFACE; PARTICLE MESH EWALD; MICROSCOPIC MECHANISM; HYDROPHILIC SURFACES; PROTEIN SURFACES; SIMULATION; BPTI; Water dynamics; Molecular dynamics simulations; Varying diffusion coefficient; Mean first-passage times |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry VI - Physical Chemistry (Solution Chemistry) > Prof. Dr. Dominik Horinek |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 28 May 2020 07:18 |
| Last Modified: | 28 May 2020 07:18 |
| URI: | https://pred.uni-regensburg.de/id/eprint/20021 |
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