聚乙烯型尾形链在受限管中构象统计的Monte Carlo模拟

MONTE CARLO STUDY ON CONFOFMATION STATISTICS FOR POLYETHYLENE TAIL CHAIN CONFINED TO A TUBE

以聚乙烯型尾形链为例,在Θ条件下根据链的实际键长、键角和不同直径的受限管,用条件概率生成样本链分子,进行了MonteCarlo模拟,计算了聚乙烯型尾形链在受限管中的均方末端矩及其分量、构象数,讨论了在大小不同受限管中均方末端矩分量随链段数N及受限管直径D的变化情况,并对受限于管中尾形链的标度进行了讨论.

The sample chains of polyethylene(PE) were set up by Monte Carlo simulation according to the real bond length and bond angle of PE and the conditional probabilities of a certain segment staying in one or another rotational isomeric state under Θ conditions. The decrease of entropy, the mean square endtoend distance and its components of tail chain were calculated under restricted tube in compare to tail chain. The relationship between decrease of entropy ΔS, chain length N; between the mean square endtoend distance <R2> and chain length N were discussed.