水-超临界二氧化碳界面的分子动力学模拟  

Molecular dynamics simulation of water and supercritical CO_2 interface

作　　者：柴景春[1] 杨晓宁[1] 

机构地区：[1]南京工业大学化学化工学院,南京210009

出　　处：《扬州大学学报（自然科学版）》2008年第2期34-39,共6页Journal of Yangzhou University：Natural Science Edition

基　　金：国家自然科学基金资助项目(20476044)

摘　　要：运用分子动力学模拟方法研究20MPa,318.15K条件下水-超临界二氧化碳界面的微观结构及其自扩散性质,模拟采用TIP3P(transferable intermolecular potentials 3P)水分子模型和EPM2(elementary physical model2)二氧化碳分子势能模型.研究结果表明:水相和二氧化碳相形成明显的界面,界面层的分子有特定的取向;自扩散表现出明显的各向异性特点,并且在界面层二氧化碳与水的扩散趋于一致.This article reports the results on the microscopic structure and self-diffusion properties of water-supercritical CO2 interface at 20 MPa and 318.15 K, as investigated by molecular dynamics computer simulations. This simulation uses the TIP3P interaction potential for water and EPM2 for CO2. The aqueous phase and CO2 phase form distinct interface, and the molecules at the interracial regions show to some extent preferential orientations. The self-diffusions are found to be obviously anisotropic and the diffusions of water molecules and CO2 molecules are almost identical at the interface.

关 键 词：分子动力学模拟 流体-流体界面 自扩散性质 

分 类 号：O641.3[理学—物理化学]