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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 PublicationCRYSTALS
Language英语
KeywordSPATIAL HETEROGENEITY ATOMIC CHARGES CHAIN-LENGTH TRANSITION INSIGHTS DIFFUSION STATE
AbstractFive 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
ISSN2073-4352
Volume9Issue:1Pages:26
Subject AreaCrystallography ; Materials Science
MOST Discipline CatalogueCrystallography ; Materials Science, Multidisciplinary
DOI10.3390/cryst9010026
Indexed BySCIE
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Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/23516
CollectionSCI期刊论文
Affiliation1.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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