1-1a 分子動力学シミュレーションによる液晶溶媒中の溶質分子の配向の研究

抄録

We performed molecular dynamics simulation of a mixture of methyl benzoate and transs-4-(trans-4-n-pentylcyclohexyl) cyclohexylcarbonitrile (CCH5), which forms a nematic liquid crystal, and evaluated orientational order parameters and orientational distribution functions. The results are used to test theoretical models for orientational distribution functions and potentials of mean torque. The results show that the truncation of orientational distribution functions at second terms is a poor approximation.