Nonequilibrium molecular dynamics simulation of diffusion at the liquid- liquid interface
C Braga and A Galindo and EA Muller, JOURNAL OF CHEMICAL PHYSICS, 141, 154101 (2014).
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. (C) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.
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