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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
发表期刊CRYSTALS
语种英语
关键词SPATIAL HETEROGENEITY ATOMIC CHARGES CHAIN-LENGTH TRANSITION INSIGHTS DIFFUSION STATE
摘要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
ISSN2073-4352
卷号9期号:1页码:26
学科领域Crystallography ; Materials Science
学科门类Crystallography ; Materials Science, Multidisciplinary
DOI10.3390/cryst9010026
收录类别SCIE
引用统计
被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/23516
专题SCI期刊论文
计算平台成果
作者单位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
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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[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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