PEO尾形链构象统计的Monte Carlo研究  

Monte Carlo Study on Conformational Statistics for PEO TALL CHAIN

作　　者：沈良骏[1] 叶世勇[1] 

机构地区：[1]安徽师范大学有机化学研究所,芜湖241000

出　　处：《计算机与应用化学》2000年第1期74-74,共1页Computers and Applied Chemistry

摘　　要：基于PEO链分子实际键长、链角及○H条件下每一链段处于不同旋转异构态的条件概率 ,用MonteCarlo模拟生成样本链分子 ,计算了PEO尾形链的均方末端矩及其分量、构象数 ,并与完全计算法及理论方法作了比较 ,讨论了尾形链构象数和沿边界方向及法线方向均方末端矩分量随链段数n及键角 的变化。According to the real bondlenghth\, real bond angle and conditional probabilities which a certain segment occuring in one or another rotational isomeric state on ○H Condition of PEO Chain molecules,Using Monte Carlo simulation, the sample chain molecules were grown,the conformational number、the end to end mean square distance and it's components of tail chain were calculated and compared with exact enumeration and theoretical deduction, The Variation of conformatinal numbers and the components of end to end mean square distance with chain segments and bond angle were discussed

关 键 词：PEO 尾形链 构象统计 MONTE Carlo计算 化学键 

分 类 号：O631.12[理学—高分子化学] O641.1[理学—化学]