【作者】 陆春海； 倪师军； 陈文凯； 张成江；

【Author】 Lu Chunhai~1,Chen Wenkai~2,Ni Shijun~3,Zhang Chengjiang~3 (1 National Key Laboratory for Surface Physics and Chemistry,P.O.Box 718-35,Mianyang 621907 2 Department of Chemistry,Fuzhou University,Fuzhou 350002 3 Chengdu University of Technology,Chengdu 610059)

【机构】 表面物理与化学国家重点实验室； 成都理工大学； 福州大学化学系；

【摘要】 小分子气体在高分子材料中渗透的数值模拟在过去的十几年中得到了显著的发展。其中,分子动力学法已经广泛应用于与无定形高分子的结构以及小分子气体在此类材料中的扩散和溶解研究。已经有人报道了用蒙特卡罗方法和分子动力学方法模拟小分子气体在无定形高分子和半结晶高分子中的扩散。更多还原

【Abstract】 The aim for this research is to explore and investigate the diffusion of small molecular gases in ploy(chloro-para-xylene) membrane.Results of molecular dynamics(MD) and Monte Carlo(MC) simulations on transport and solubility of small molecules such as helium,nitrogen, oxygen,water,carbon oxide in ploy(chloro-para-xylene) membrane are discussed.Atomistic simulation techniques have proven to be a useful tool for the understanding of structure-property relationships of materials.Although MD and MC still not an ideal tool for quantitative prediction of gas permeation properties,these methodologies can be used for a detailed description of the complex morphologies and transport mechanisms associated with rigid glassy structures. The diffusion coefficients of gases are determined via NVT molecular dynamics simulation using COMPASS force field up to 400ps simulation time under different temperatures.The diffusion process results from jumps of penetrant molecules between adjacent holes in polymer matrix.Constants of diffusion were calculated by Einstein equation.The obtained results were used to calculate the Arrhenius equation for diffusion in the range from 273 to 550 K.Constants of solubility coefficients have been calculated by Transition State Gusev-Suter Monte Carlo method.更多还原