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Hybrid finite element and Brownian dynamics method for charged particles.

Authors :
Huber, Gary A.
Yinglong Miao
Shenggao Zhou
Bo Li
McCammon, J. Andrew
Source :
Journal of Chemical Physics; 2016, Vol. 144 Issue 16, p1-8, 8p, 1 Diagram, 2 Graphs
Publication Year :
2016

Abstract

Diffusion is often the rate-determining step in many biological processes. Currently, the two main computational methods for studying diffusion are stochastic methods, such as Brownian dynamics, and continuum methods, such as the finite element method. A previous study introduced a new hybrid diffusion method that couples the strengths of each of these two methods, but was limited by the lack of interactions among the particles; the force on each particle had to be from an external field. This study further develops the method to allow charged particles. The method is derived for a general multidimensional system and is presented using a basic test case for a one-dimensional linear system with one charged species and a radially symmetric system with three charged species. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
144
Issue :
16
Database :
Complementary Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
115096301
Full Text :
https://doi.org/10.1063/1.4947086