Molecular simulations of phosphonium-based ionic liquid
文献类型：期刊论文
| 作者 | Liu, Xiaomin1; Zhou, Guohui1,2; Zhang, Suojiang1; Yu, Guangren3 |
| 刊名 | MOLECULAR SIMULATION
 |
| 出版日期 | 2010 |
| 卷号 | 36期号:1页码:79-86 |
| 关键词 | molecular dynamics simulation ionic liquid force field |
| ISSN号 | 0892-7022 |
| 通讯作者 | Zhang, SJ |
| 英文摘要 | 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. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Chemistry ; Physics |
| 关键词[WOS] | REFINED FORCE-FIELD ; CONFORMATIONAL ENERGIES ; TRANSPORT-PROPERTIES ; RESP METHODOLOGY ; TEMPERATURE ; DYNAMICS ; IMIDAZOLIUM ; VISCOSITY ; MODEL ; PARAMETRIZATION |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000273477300012 |
| 公开日期 | 2013-11-28 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/6250]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | 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 |
| 推荐引用方式 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.(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. |
入库方式： OAI收割
来源：过程工程研究所
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