期刊
JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 24, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4729750
关键词
-
资金
- [477-22018016]
- [2006-21107511]
- [20550013]
We propose a theory to describe time-dependent solvation structure near solid-liquid interface. Recently, we have developed two-dimensional-reference interaction site model to describe solvation structure near solid-liquid interface at the equilibrium state. In the present study, the theory is extended to treat dynamical aspect of the solvation; site-site Smoluchowski-Vlasov equation and surrogate Hamiltonian description are utilized to deal with the time-dependency. This combination enables us to access a long-time behavior of solvation dynamics. We apply the theory to a model system consisting of an atomistic wall and water solvent, and discuss the hydration structure dynamics near the interface at the molecular-level. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4729750]
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