摘要
采用旋转异构态模型，考虑近程二级相互作用和远程自回避相互作用，在金钢石格点上模拟聚乙烯链，用完全计算法研究了它的构象熵。我们得到聚乙烯链的构象熵与温度及链长的函数关系式。发现在约２００Ｋ温度以上，聚乙烯链的构象熵随温度减小不明显，在约２００Ｋ以下，构象熵随温度迅速减小，约在４２Ｋ构象熵为零。我们还发现，该链的构象熵近似地与链长成正比。
The conformational entropy of the polyethylene chain is calculated with the rotational isomeric state model and exact enumeration method. The polyethylene chain which submitted to short-range and long-range interaction are generated in diamond lattice. The function relation of the conformational entropy versus temperature and chain length is obtained. We find: (1) The conformational entropy decreases slowly above about 200K and decreases quickly below about 200K with a decrease in temperature; (2) The conformational entropy is zero about 42K; (3) The conformational entropy of the chain is proportional to the chain length approximately.
出处
《功能高分子学报》
CAS
CSCD
1997年第2期241-244,共4页
Journal of Functional Polymers
关键词
聚乙烯链
构象熵
完全计算法
旋转异构态模型
Polyethylene chain, Conformational entropy, Exact enumeration method.
