Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics Simulation
文献类型：期刊论文
| 作者 | Cao, WD; Wang, YT
|
| 刊名 | CRYSTALS
 |
| 出版日期 | 2019 |
| 卷号 | 9期号:1页码:26 |
| 关键词 | SPATIAL HETEROGENEITY ATOMIC CHARGES CHAIN-LENGTH TRANSITION INSIGHTS DIFFUSION STATE |
| ISSN号 | 2073-4352 |
| DOI | 10.3390/cryst9010026 |
| 英文摘要 | 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. |
| 学科主题 | Crystallography ; Materials Science |
| 语种 | 英语 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/23516]  |
| 专题 | 理论物理研究所_理论物理所1978-2010年知识产出 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. |
入库方式： OAI收割
来源：理论物理研究所
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