旋转异构

采用旋转异构态模型，用MonteCarlo方法计算了聚二甲基硅氧烷（Polydimethylsiloxane）链考虑侧基（CH3）的均方通转半径。

The mean-square radius of gyration of polydimethylsiloxane chains , considering the effect of side group , is investigated by using Monte Carlo simulation and the rotational isomeric state model .

本文采用旋转异构态模型计算了无扰polyoxyethyleneDiethylEthers（POEE）链体系的配分函数、熵和自由能，同时采用MonteCarlo方法计算了POEE链在良溶液的排斥体积效应。

In this paper , we calculate partition function , entropy and free energy of polyoxyethylene diethyl ethers chains by using Rotational Isometric State model , and calculate the excluded volume effect with Monte Carlo simulation .

三重旋转异构态近似模型的高分子链构象性质的研究

Study of conformational property of a three-fold rotational isomeric state polymer chain model

3-羟基丙烯醛单键旋转异构光反应机理的从头算研究

Ab Initio Researches on the Photoreaction Mechanism of the Single Bond Rotation of 3-Hydroxy acrolein

基于三级相互作用的旋转异构态模型，建立了在金刚石格点上计算排斥体积的蒙特卡洛方法。

A Monte-Carlo method with which the excluded valumes on the diamond lattices is first established on the ba-sis of the rotational isomeric state model with third-order interactions .

讨论了聚乙烯单晶在稀溶液中形成时，旋转异构态二级相互作用模型适用的可能性，有助于对结晶理论的进一步研究。

It discusses the possibility that the second order interaction rotational isomeric state model is used in polyethylene single crystal forming in the thin solution , which helps to further study the crystal theory .