Nonequilibrium molecular dynamics simulation of diffusion at the liquid-liquid interface.
Nonequilibrium molecular dynamics simulation of diffusion at the liquid-liquid interface.
复制标题
DOI：
10.1063/1.4897159
复制
发表时间：
2014-10
期刊：
影响因子：
--
通讯作者：
C. Braga;A. Galindo;E. A. Müller
中科院分区：
文献类型：
--
作者：
C. Braga;A. Galindo;E. A. Müller
利用分子动力学模拟研究了存在液-液界面时分子的动力学性质。在界面附近，颗粒的运动与界面的热波动相结合，可以使诸如自扩散系数之类的性质的评估特别困难。我们探讨了Evans-Searles涨落定理[D. Evans和D. Searles，Phys.Rev.E50，1645（1994）]，以获得模型L/L系统的不同区域中的分子的动力学信息。我们证明，它是可能的分析使用非平衡方法的分子的流动性的界面上的效果。这些信息可以提供一个有价值的洞察力的了解相间传质的动力学。
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.