Microstructures and Interaction Analyses of Phosphonium-Based Ionic Liquids: A Simulation Study
文献类型：期刊论文
| 作者 | Liu, Xiaomin1; Zhao, Yuling1,2; Zhang, Xiaochun1; Zhou, Guohui3; Zhang, Suojiang1 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2012-04-26 |
| 卷号 | 116期号:16页码:4934-4942 |
| 关键词 | MOLECULAR-FORCE FIELD TEMPERATURE MOLTEN-SALTS DYNAMICS SIMULATION TRANSPORT-PROPERTIES CONFORMATIONAL ENERGIES RESP METHODOLOGY IMIDAZOLIUM CHLORIDE CATIONS ANIONS |
| ISSN号 | 1520-6106 |
| 通讯作者 | Zhang, SJ |
| 英文摘要 | Simulation study of eight kinds of phosphonium-based ionic liquids (Its) is reported in this work Force fields for two kinds of alkoxyphosphonium ILs are proposed through systematic method and validated by the experimental densities. The study was conducted by molecular dynamics simulations. A connection between the intermolecular energy, divided into the electrostic force and the van der Waals force, and the experimental viscosities was found. Radial distribution functions (RDFs) were analyzed to probe the local organization of the liquids. First-shell coordination numbers are also reported by integral of RDFs from zero to the first minimum. In order to compare the interaction strength and position between ions for different kinds of ILs, the relative density distributions along with the distance between cation and anion are proposed. Hydrogen bond numbers were investigated to depict the microinteraction. We found that, although there are six anions in the first solvation shell of [P-2,P-2,P-2,P-5](+) only one hydrogen bond could be found. Along with increase in the length of alkyl chain, the hydrogen bond number becomes less, and no hydrogen bond interaction is found for 20% of the ions in [P-4,P-4,P-4,P-14][Tf2N] In order to depict the effect of carbon chain length on the structure, the space distribution functions were also computed and compared. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | MOLECULAR-FORCE FIELD ; TEMPERATURE MOLTEN-SALTS ; DYNAMICS SIMULATION ; TRANSPORT-PROPERTIES ; CONFORMATIONAL ENERGIES ; RESP METHODOLOGY ; IMIDAZOLIUM ; CHLORIDE ; CATIONS ; ANIONS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000303173800022 |
| 公开日期 | 2013-10-21 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/3832]  |
| 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.Henan Normal Univ, Key Lab Green Chem Media & React, Minist Educ, Sch Chem & Environm Sci, Xinxiang 453007, Henan, Peoples R China 3.Beijing Salien Co, Beijing 100083, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Xiaomin,Zhao, Yuling,Zhang, Xiaochun,et al. Microstructures and Interaction Analyses of Phosphonium-Based Ionic Liquids: A Simulation Study[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2012,116(16):4934-4942. |
| APA | Liu, Xiaomin,Zhao, Yuling,Zhang, Xiaochun,Zhou, Guohui,&Zhang, Suojiang.(2012).Microstructures and Interaction Analyses of Phosphonium-Based Ionic Liquids: A Simulation Study.JOURNAL OF PHYSICAL CHEMISTRY B,116(16),4934-4942. |
| MLA | Liu, Xiaomin,et al."Microstructures and Interaction Analyses of Phosphonium-Based Ionic Liquids: A Simulation Study".JOURNAL OF PHYSICAL CHEMISTRY B 116.16(2012):4934-4942. |
入库方式： OAI收割
来源：过程工程研究所
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