期刊
JOURNAL OF STATISTICAL PHYSICS
卷 145, 期 2, 页码 240-252出版社
SPRINGER
DOI: 10.1007/s10955-011-0338-0
关键词
Water dynamics; Molecular dynamics simulations; Varying diffusion coefficient; Mean first-passage times
资金
- Elitenetzwerk Bayern (CompInt)
- DFG [SFB 863]
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.
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