Published in

American Institute of Physics, The Journal of Chemical Physics, 15(141), p. 154101, 2014

DOI: 10.1063/1.4897159

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Nonequilibrium molecular dynamics simulation of diffusion at the liquid-liquid interface

Journal article published in 2014 by Ea Muller ORCID, Carlos Braga, Amparo Galindo ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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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.