Study on the gas permeabilities in styrene-butadiene rubber by molecular dynamics simulation

作     者：Hailu LIU Xuejia DING Jun YI Liqun ZHANG Sizhu WU 

作者机构：College of Materials and Science and EngineeringBeijing University of Chemical TechnologyBeijing 100029China 

出 版 物：《Frontiers of Chemical Science and Engineering》 (化学科学与工程前沿（英文版）)

年 卷 期：2010年第4卷第3期

页      面：257-262页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070305[理学-高分子化学与物理] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 

基　　金：the financial support from the National Natural Science Foundation of China(Grant No.50973007) Project 08-04-01-07 from the PetroChina Company Ltd 

主　　题：molecular dynamics SBR diffusion coefficient fraction of free volume glass transition temperature 

摘      要：In this research,molecular dynamics(MD)simulations were used to study the transport properties of small gas molecules in the butadiene-styrene copolymer(SBR).The condensed-phase optimized molecular potentials for atomistic simulation studies(COMPASS)force field was *** diffusion coefficients were obtained from MD(NVT ensemble)and the relationship between gas permeability;the chemical structure and free volume of butadiene-styrene copolymer were *** results indicated that the diffusion coefficient of oxygen declined with increasing styrene *** fraction of free volume(FFV)in butadiene-styrene copolymer was *** was concluded that diffusion coefficient increased as the FFV increases,which is in accordance with the analysis of the small molecular hop through the free volume in polymer ***,the glass transition temperatures of these copolymers were calculated by *** result showed that the glass transition temperature increased with increasing styrene content in polymer.