期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 120, 期 26, 页码 6270-6277出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.6b02650
关键词
-
资金
- ANR blanc grant Fluctuations in Structured Coulomb Fluids [12-BSV5-0009]
- NIH grant Hybrid Multiscale Models For Simulating Functional Motion in Macromolecular Complexes [1-R01-GM115749-01]
We present a method aimed at sampling charge density fluctuations in Coulomb systems. The derivation follows from a functional integral representation of the partition function in terms of charge density fluctuations. Starting from the mean-field solution given by the Poisson-Boltzmann equation, an original approach is proposed to numerically sample fluctuations around it, through the propagation of a Langevin-like stochastic partial differential equation (SPDE). The diffusion tensor of the SPDE can be chosen so as to avoid the numerical complexity linked to long-range Coulomb interactions, effectively rendering the theory completely local. A finite-volume implementation of the SPDE is described, and the approach is illustrated with preliminary results on the study of a system made of two like-charge ions immersed in a bath of counterions.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据