Knowledge Management System of Institute of Theoretical Physics, CAS
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 | |
ISSN | 2073-4352 |
卷号 | 9期号:1页码:26 |
学科领域 | Crystallography ; Materials Science |
学科门类 | Crystallography ; Materials Science, Multidisciplinary |
DOI | 10.3390/cryst9010026 |
收录类别 | SCIE |
引用统计 | |
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 |
推荐引用方式 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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Phase Behaviors of I(4363KB) | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | 请求全文 |
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