Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics Simulation
Five distinct crystal structures, based on experimental data or constructed manually, of ionic liquid [C14Mim][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...
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-01-01
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| Series: | Crystals |
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| Online Access: | http://www.mdpi.com/2073-4352/9/1/26 |
| _version_ | 1811303757107953664 |
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| author | Wudi Cao Yanting Wang |
| author_facet | Wudi Cao Yanting Wang |
| author_sort | Wudi Cao |
| collection | DOAJ |
| description | Five distinct crystal structures, based on experimental data or constructed manually, of ionic liquid [C14Mim][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. |
| first_indexed | 2024-04-13T07:53:41Z |
| format | Article |
| id | doaj.art-81046ac1c1b54e9e8b8dee9fd3167a76 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-04-13T07:53:41Z |
| publishDate | 2019-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-81046ac1c1b54e9e8b8dee9fd3167a762022-12-22T02:55:28ZengMDPI AGCrystals2073-43522019-01-01912610.3390/cryst9010026cryst9010026Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics SimulationWudi Cao0Yanting Wang1CAS Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, 55 East Zhongguancun Road, P.O. Box 2735, Beijing 100190, ChinaCAS Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, 55 East Zhongguancun Road, P.O. Box 2735, Beijing 100190, ChinaFive distinct crystal structures, based on experimental data or constructed manually, of ionic liquid [C14Mim][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.http://www.mdpi.com/2073-4352/9/1/26ionic liquidphase behaviorcrystal polymorphsionic liquid crystal |
| spellingShingle | Wudi Cao Yanting Wang Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics Simulation Crystals ionic liquid phase behavior crystal polymorphs ionic liquid crystal |
| title | Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics Simulation |
| title_full | Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics Simulation |
| title_fullStr | Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics Simulation |
| title_full_unstemmed | Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics Simulation |
| title_short | Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics Simulation |
| title_sort | phase behaviors of ionic liquids heating from different crystal polymorphs toward the same smectic a ionic liquid crystal by molecular dynamics simulation |
| topic | ionic liquid phase behavior crystal polymorphs ionic liquid crystal |
| url | http://www.mdpi.com/2073-4352/9/1/26 |
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