| Molecular simulations of phosphonium-based ionic liquid | |
| Liu, Xiaomin1; Zhou, Guohui1,2; Zhang, Suojiang1; Yu, Guangren3; Zhang, SJ | |
| 2010 | |
| Source Publication | MOLECULAR SIMULATION
 |
| ISSN | 0892-7022 |
| Volume | 36Issue:1Pages:79-86 |
| Abstract | Compared with imidazolium-based ionic liquids (ILs), phosphonium-based ILs have been proven to be more stable in thermodynamics and less expensive to manufacture. In this work, a kind of phosphonium-based IL, [PC6C6C6C14][Tf2N], was studied under several conditions using molecular dynamics simulations based on both the all-atom force field (AAFF) and the united-atom force field. Liquid density was calculated to validate the force field. Compared with experimental data, good agreement was obtained for the simulated density based on the AAFF. Heat capacities at constant pressure were calculated at several temperatures, and good linear relationships were observed. Self-diffusion coefficients, viscosities and conductivities were also calculated to study the dynamics properties of this IL. The viscosity of this IL at 293K was also compared with experimental data, and the error was in a reasonable range. In order to depict the microstructures of the IL, centre-of-mass and site-to-site radial distribution functions were employed. In addition, spatial distribution functions were investigated to present the more intuitive features. |
| Keyword | Molecular Dynamics Simulation Ionic Liquid Force Field |
| Subtype | Article |
| WOS Headings | Science & Technology ; Physical Sciences |
| DOI | 10.1080/08927020903124569 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | REFINED FORCE-FIELD ; CONFORMATIONAL ENERGIES ; TRANSPORT-PROPERTIES ; RESP METHODOLOGY ; TEMPERATURE ; DYNAMICS ; IMIDAZOLIUM ; VISCOSITY ; MODEL ; PARAMETRIZATION |
| WOS Research Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| WOS ID | WOS:000273477300012 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Version | 出版稿 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/6250 |
| Collection | 多相复杂系统国家重点实验室 |
| Corresponding Author | Zhang, SJ |
| Affiliation | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China 2.Beijing Shengjinqiao Informat Technol Co Ltd, Beijing 100083, Peoples R China 3.Beijing Univ Chem Technol, Coll Chem Engn, Beijing 100029, Peoples R China |
| Recommended Citation GB/T 7714 | Liu, Xiaomin,Zhou, Guohui,Zhang, Suojiang,et al. Molecular simulations of phosphonium-based ionic liquid[J]. MOLECULAR SIMULATION,2010,36(1):79-86. |
| APA | Liu, Xiaomin,Zhou, Guohui,Zhang, Suojiang,Yu, Guangren,&Zhang, SJ.(2010).Molecular simulations of phosphonium-based ionic liquid.MOLECULAR SIMULATION,36(1),79-86. |
| MLA | Liu, Xiaomin,et al."Molecular simulations of phosphonium-based ionic liquid".MOLECULAR SIMULATION 36.1(2010):79-86. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| 20131128-1364-复件 089（264KB） | 限制开放 | CC BY-NC-SA | Application Full Text | |||
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