An Atomistic Simulation for 4-Cyano-4 '-pentylbiphenyl and Its Homologue with a Reoptimized Force Field

doi:10.1021/jp111408n

CORC > 化学研究所 > 中国科学院化学研究所

	An Atomistic Simulation for 4-Cyano-4 '-pentylbiphenyl and Its Homologue with a Reoptimized Force Field
	Zhang, Jianguo; Su, Jiaye; Guo, Hongxia
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2011-03-17
卷号	115 期号:10 页码:2214-2227
ISSN号	1520-6106
DOI	10.1021/jp111408n
英文摘要	Liquid crystals playing a crucial role in material sciences show increasing potential applications in nanotechnology and industry. Generally, thermodynamic and dynamic properties of liquid crystals strongly depend on the corresponding force fields (FF); thus, it is necessary and urgent for us to establish a reliable force field for a given liquid crystal system. In this paper, we develop a new set of FF parameters for the 5CB (4-cyano-4'-pentylbiphenyl) molecule by reoptimizing some parameters of TraPPE-UA in order to reproduce the bulk density. This strategy for the construction of 5CB FF is rather advisable as it not only provides reliable values for the Lennard-Jones parameters but also reduces the computational cost and maintains FF transferability. Indeed, our simulation results show that the phase behavior, the order parameter, conformational features, neighboring molecular pair arrangements, and diffusion properties of 5CB can be reproduced very well. We further validate the transferability of this 5CB FF by extending it to the 8CB (4-cyano-4'-octylbiphenyl) system. As a result, both the nematic and the partial bilayer smectic phases (Sm-A(d)) and the nematic-isotropic and the smectic-nematic transition temperatures as well as the diffusion properties of 8CB are successfully reproduced. Therefore, this set of FF parameters originally designed for the 5CB molecule is reliable and transferable. Its effectiveness to model nCB series and molecules with similar chemical structures is expected.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000288113300010
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/71779]
专题	中国科学院化学研究所
通讯作者	Guo, Hongxia
作者单位	Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Polymer Phys & Chem, Inst Chem, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Jianguo,Su, Jiaye,Guo, Hongxia. An Atomistic Simulation for 4-Cyano-4 '-pentylbiphenyl and Its Homologue with a Reoptimized Force Field[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2011,115(10):2214-2227.
APA	Zhang, Jianguo,Su, Jiaye,&Guo, Hongxia.(2011).An Atomistic Simulation for 4-Cyano-4 '-pentylbiphenyl and Its Homologue with a Reoptimized Force Field.JOURNAL OF PHYSICAL CHEMISTRY B,115(10),2214-2227.
MLA	Zhang, Jianguo,et al."An Atomistic Simulation for 4-Cyano-4 '-pentylbiphenyl and Its Homologue with a Reoptimized Force Field".JOURNAL OF PHYSICAL CHEMISTRY B 115.10(2011):2214-2227.