Imperial College London

DrCarlosCorreia Braga

Faculty of EngineeringDepartment of Chemical Engineering

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C507ACE ExtensionSouth Kensington Campus





Publication Type

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Muller EA, Braga C, Galindo A, 2014, Nonequilibrium molecular dynamics simulation of diffusion at the liquid-liquid interface, Journal of Chemical Physics, Vol: 141, ISSN: 1089-7690

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.

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