Rotational viscosity of a liquid crystal mixture: a fully atomistic molecular dynamics study  

作　　者：张然 彭增辉 刘永刚 郑致刚 宣丽 

机构地区：[1]State Key Laboratory of Applied Optics, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences [2]Graduate School of the Chinese Academy of Sciences

出　　处：《Chinese Physics B》2009年第10期4380-4385,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant Nos 60578035 and 60736042)

摘　　要：Fully atomistic molecular dynamics （MD） simulations at 293, 303 and 313 K have been performed for the four- component liquid crystal mixture, E7, using the software package Material Studio. Order parameters and orientational time correlation functions （TCFs） were calculated from MD trajectories. The rotational viscosity coefficients （RVCs） of the mixture were calculated using the Nemtsov-Zakharov and Fialkowski methods based on statistical-mechanical approaches. Temperature dependences of RVC and density were discussed in detail. Reasonable agreement between the simulated and experimental values was found.Fully atomistic molecular dynamics （MD） simulations at 293, 303 and 313 K have been performed for the four- component liquid crystal mixture, E7, using the software package Material Studio. Order parameters and orientational time correlation functions （TCFs） were calculated from MD trajectories. The rotational viscosity coefficients （RVCs） of the mixture were calculated using the Nemtsov-Zakharov and Fialkowski methods based on statistical-mechanical approaches. Temperature dependences of RVC and density were discussed in detail. Reasonable agreement between the simulated and experimental values was found.

关 键 词：rotational viscosity molecular dynamic simulation nematic liquid crystal MIXTURE 

分 类 号：O753.2[理学—晶体学]