Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics Simulation

doi:10.3390/cryst9010026

ITP OpenIR > SCI期刊论文

	Cao, WD ; Wang, YT
	Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics Simulation
Source Publication	CRYSTALS
Language	英语
Keyword	SPATIAL HETEROGENEITY ATOMIC CHARGES CHAIN-LENGTH TRANSITION INSIGHTS DIFFUSION STATE
Abstract	Five distinct crystal structures, based on experimental data or constructed manually, of ionic liquid [C(14)Mim][NO3] were heated in NPT molecular dynamics simulations under the same pressure such that they melted into the liquid crystal (LC) phase and then into the liquid phase. It was found that the more entropy-favored structure had a higher solid-LC transition temperature: Before the transition into the LC, all systems had to go through a metastable state with the side chains almost perpendicular to the polar layers. All those crystals finally melted into the same smectic-A LC structure irrelevant of the initial crystal structure.
	2019
ISSN	2073-4352
Volume	9 Issue:1 Pages:26
Subject Area	Crystallography ; Materials Science
MOST Discipline Catalogue	Crystallography ; Materials Science, Multidisciplinary
DOI	10.3390/cryst9010026
Indexed By	SCIE
Citation statistics	Cited Times:3[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.itp.ac.cn/handle/311006/23516
Collection	SCI期刊论文计算平台成果
Affiliation	1.Chinese Acad Sci, Inst Theoret Phys, CAS Key Lab Theoret Phys, 55 East Zhongguancun Rd,POB 2735, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Sch Phys Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China
Recommended Citation GB/T 7714	Cao, WD,Wang, YT. Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics Simulation[J]. CRYSTALS,2019,9(1):26.
APA	Cao, WD,&Wang, YT.(2019).Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics Simulation.CRYSTALS,9(1),26.
MLA	Cao, WD,et al."Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics Simulation".CRYSTALS 9.1(2019):26.

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