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.

Mass transfer through vapour–liquid interfaces: a molecular dynamics simulation study

“…Nagl et al [30] recently reported a combined theoretical-experimental investigation of the mass transfer through liquid-liquid interfaces. Also Braga et al [31] investigate diffusion at liquid-liquid interfaces. The free energy barrier of particles crossing a vapour-liquid interface has been studied by Braga et al [28] and Garrett et al [32].…”

Rare events out of equilibrium: mobility through the liquid–liquid interface

“…We recognise the denominator in this equation as the density given by Eq. (10) and then with the use of Eq. (10 & 5) we have…”

“…This results in the depth of the potential well for the cross interaction being far less than for the species of the same kind, and thus the energy favours a segregation of the two liquids. There has been a considerable amount of work done on simulations with standard Lenard-Jones potentials along these lines [8][9][10]19]. This immiscibility costs entropy, resulting in either phase having impurities at equilibrium.…”

“…Interfacial phenomena and inhomogeneous systems form an important problem in statistical mechanics which is of current interest [8][9][10][11]. These types of problems have important applications to chemical engineering and biology.…”

Visual study of mass transfer characterization in the process of biological catalytic hydration of acrylonitrile using pendant drop method

“…Compared with other measurement methods of the mass transfer coefficient and diffusion coefficient, [15][16][17] the pendant drop method can reect the inuence on the mass transfer by different factors through considering the differences among the relation between the bubble volume and the dissolution time in a more visual way. Nowadays, the pendant drop method has been widely in used in a variety of research elds.…”