New force field for molecular simulation of guanidinium-based ionic liquids
文献类型：期刊论文
| 作者 | Liu, Xiaomin; Zhang, Suojiang; Zhou, Guohui; Wu, Guangwen; Yuan, Xiaoliang; Yao, Xiaoqian |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2006-06-22 |
| 卷号 | 110期号:24页码:12062-12071 |
| 关键词 | conformational energies resp methodology dynamics proteins hexafluorophosphate mixtures solvents salts acids co2 |
| ISSN号 | 1520-6106 |
| 其他题名 | J. Phys. Chem. B |
| 中文摘要 | An all-atom force field was proposed for a new class of room temperature ionic liquids (RTILs), N, N, N', N'-tetramethylguanidinium (TMG) RTILs. The model is based on the AMBER force field with modifications on several parameters. The refinements include ( 1) fitting the vibration frequencies for obtaining force coefficients of bonds and angles against the data obtained by ab initio calculations and/or by experiments and ( 2) fitting the torsion energy profiles of dihedral angles for obtaining torsion parameters against the data obtained by ab initio calculations. To validate the force field, molecular dynamics ( MD) simulations at different temperatures were performed for five kinds of RTILs, where TMG acts as a cation and formate, lactate, perchlorate, trifluoroacetate, and trifluoromethylsulfonate act as anions. The predicted densities were in good agreement with the experimental data. Radial distribution functions ( RDFs) and spatial distribution functions (SDFs) were investigated to depict the microscopic structures of the RTILs. |
| 英文摘要 | An all-atom force field was proposed for a new class of room temperature ionic liquids (RTILs), N, N, N', N'-tetramethylguanidinium (TMG) RTILs. The model is based on the AMBER force field with modifications on several parameters. The refinements include ( 1) fitting the vibration frequencies for obtaining force coefficients of bonds and angles against the data obtained by ab initio calculations and/or by experiments and ( 2) fitting the torsion energy profiles of dihedral angles for obtaining torsion parameters against the data obtained by ab initio calculations. To validate the force field, molecular dynamics ( MD) simulations at different temperatures were performed for five kinds of RTILs, where TMG acts as a cation and formate, lactate, perchlorate, trifluoroacetate, and trifluoromethylsulfonate act as anions. The predicted densities were in good agreement with the experimental data. Radial distribution functions ( RDFs) and spatial distribution functions (SDFs) were investigated to depict the microscopic structures of the RTILs. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | CONFORMATIONAL ENERGIES ; RESP METHODOLOGY ; DYNAMICS ; PROTEINS ; HEXAFLUOROPHOSPHATE ; MIXTURES ; SOLVENTS ; SALTS ; ACIDS ; CO2 |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000238284600066 |
| 公开日期 | 2013-10-24 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/4026]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, Res Lab Green Chem & Technol, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China 3.Swinburne Univ Technol, Ctr Mol Simulat, Hawthorn, Vic 3122, Australia |
| 推荐引用方式 GB/T 7714 | Liu, Xiaomin,Zhang, Suojiang,Zhou, Guohui,et al. New force field for molecular simulation of guanidinium-based ionic liquids[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2006,110(24):12062-12071. |
| APA | Liu, Xiaomin,Zhang, Suojiang,Zhou, Guohui,Wu, Guangwen,Yuan, Xiaoliang,&Yao, Xiaoqian.(2006).New force field for molecular simulation of guanidinium-based ionic liquids.JOURNAL OF PHYSICAL CHEMISTRY B,110(24),12062-12071. |
| MLA | Liu, Xiaomin,et al."New force field for molecular simulation of guanidinium-based ionic liquids".JOURNAL OF PHYSICAL CHEMISTRY B 110.24(2006):12062-12071. |
入库方式： OAI收割
来源：过程工程研究所
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