论文部分内容阅读
本文采用聚氧乙烯链的实际键长、键角和Θ条件下每一链段处于不同旋转异构态的条件概率生成样本链分子,讨论了聚氧乙烯尾形链的构象性质,计算了尾形链的均方末端矩及其分量、用完全计算法及理论推导作了检验。讨论了样本库内均方末端矩的构象分布。结果表明,该方法能较精确地重现尾形链在平衡态时的真实构象分布,适用于尾形链的构象统计研究。
In this paper, the molecular chain length of the polyoxyethylene chain, the bond angle and the conditional probability of each segment in different rotational isomers of Θ are used to generate the sample chain molecules. The conformational properties of the polyoxyethylene tail-shaped chain are discussed. The mean square moment and its components, with the full calculation and theoretical derivation of the test. The conformational distribution of the mean square moments in the sample repository is discussed. The results show that this method can accurately reproduce the true conformational distribution of the catenary chain in the equilibrium state and is suitable for the study of the conformational statistics of the crescent chain.