Evaluation of phase state and rotational viscosity of fast response liquid crystals using a fully atomistic molecular dynamics

doi:10.1080/02678292.2017.1302009

CIOMP OpenIR

	Evaluation of phase state and rotational viscosity of fast response liquid crystals using a fully atomistic molecular dynamics
	Wang, Q. D.; Zhang, G. Y.; Liu, Y. G.; Yao, L. S.; Li, D. Y.; Wang, S. X.; Cao, Z. L.; Mu, Q. Q.; Yang, C. L.; Xuan, L.; Lu, X. H.; Peng, Z. H.
	2018
发表期刊	Liquid Crystals
ISSN	0267-8292
卷号	45 期号:1 页码:129-135
摘要	Rational design of liquid crystals (LCs) with excellent phase state and rotational viscosity has been a crucial technique for response speed improvement of LC wavefront corrector. A complete process for theoretically evaluating the phase state and rotational viscosity of fast response LCs using a fully atomistic molecular dynamics is reported. Predicted trends in molecular order, phase-transition temperature between metastable states and rotational viscosity show excellent agreement with experimental results. We also demonstrate that overestimation of the attraction both between and within molecules in the general Amber force field mainly leads to a systematic shift in the phase-transition temperature, rotational viscosity and figure-of-merit for fast response LCs. With further optimisations of intermolecular potential, simulation procedure and data processing, this fully atomistic simulation will be a useful evaluation method of response performance of LC materials. [GRAPHICS] .
关键词	Molecular dynamics liquid crystal phase state rotational viscosity response performance amber force-field adaptive optics computer-simulation performance anisotropy mechanics gromacs Chemistry Crystallography Materials Science
DOI	10.1080/02678292.2017.1302009
收录类别	SCI
引用统计
文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/60656
专题	中国科学院长春光学精密机械与物理研究所
推荐引用方式 GB/T 7714	Wang, Q. D.,Zhang, G. Y.,Liu, Y. G.,et al. Evaluation of phase state and rotational viscosity of fast response liquid crystals using a fully atomistic molecular dynamics[J]. Liquid Crystals,2018,45(1):129-135.
APA	Wang, Q. D..,Zhang, G. Y..,Liu, Y. G..,Yao, L. S..,Li, D. Y..,...&Peng, Z. H..(2018).Evaluation of phase state and rotational viscosity of fast response liquid crystals using a fully atomistic molecular dynamics.Liquid Crystals,45(1),129-135.
MLA	Wang, Q. D.,et al."Evaluation of phase state and rotational viscosity of fast response liquid crystals using a fully atomistic molecular dynamics".Liquid Crystals 45.1(2018):129-135.

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