Nonequilibrium molecular dynamics simulation of diffusion at the liquid-liquid interface
File(s)Journal of Chemical Physics_141_15_2014.pdf (690.54 KB)
Published version
Author(s)
Muller, EA
Braga, C
Galindo, A
Type
Journal Article
Abstract
Molecular Dynamics simulations are performed to study the dynamical properties of molecules in the presence of a liquid-liquid (L/L) interface. In the vicinity of the interface the movement of the particles, coupled with the thermal fluctuations of the interface, can make the evaluation of properties such as the self-diffusion coefficient, particularly difficult. We explore the use of the Evans-Searles Fluctuation Theorem [D. Evans and D. Searles, Phys. Rev. E 50, 1645 (1994)] to obtain dynamical information of molecules in distinct regions of a model L/L system.We demonstrate that it is possible to analyse the effect of the interface on the mobility of molecules using a nonequilibrium approach. This information may provide a valuable insight into the understanding of dynamics of interphase mass transfer.
Date Issued
2014-10-15
Citation
Journal of Chemical Physics, 2014, 141 (15)
ISSN
1089-7690
Publisher
American Institute of Physics
Journal / Book Title
Journal of Chemical Physics
Volume
141
Issue
15
Copyright Statement
©Author(s) 2014. CC BY
License URL
Identifier
http://scitation.aip.org/content/aip/journal/jcp/141/15/10.1063/1.4897159
154101
Publication Status
Published
Article Number
154101