title: Nonequilibrium molecular dynamics simulation of diffusion at the liquid-liquid interface.
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.
authors.affiliation: Department of Chemical Engineering, Imperial College London, London SW7 2AZ, United Kingdom.
authors.forename: Carlos
authors.initials: C
authors.lastname: Braga
authors.affiliation: Department of Chemical Engineering, Imperial College London, London SW7 2AZ, United Kingdom.
authors.forename: Amparo
authors.initials: A
authors.lastname: Galindo
authors.affiliation: Department of Chemical Engineering, Imperial College London, London SW7 2AZ, United Kingdom.
authors.forename: Erich A
authors.initials: EA
authors.lastname: Müller