A force field for molecular simulation of tetrabutylphosphonium amino acid ionic liquids
文献类型：期刊论文
| 作者 | Zhou, Guohui; Liu, Xiaomin; Zhang, Suojiang; Yu, Guangren; He, Hongyan |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2007-06-28 |
| 卷号 | 111期号:25页码:7078-7084 |
| 关键词 | dynamics co2 proteins systems |
| ISSN号 | 1520-6106 |
| 其他题名 | J. Phys. Chem. B |
| 中文摘要 | An all-atom force field was set up for a new class of ionic liquids (ILs), tetrabutylphosphonium amino acid, on the basis of the AMBER force field with determining parameters related to the phosphorus atom and modifying several parameters. Ab initio quantum chemical calculations were employed to obtain molecular geometries, infrared frequencies, and torsion energy profiles. Atom partial charges were obtained by using the one-conformation, two-step restraint electrostatic potential approach. Molecular dynamics simulation was carried out in the isothermal-isobaric ensemble for 14 tetrabutylphosphonium amino acid ILs at two temperatures to validate the force field against the experimental densities and heat capacities at constant pressure. Computed thermodynamic properties are in good agreement with available experimental values. Moreover, radial distribution functions were investigated to depict the microscopic structures of these ILs. |
| 英文摘要 | An all-atom force field was set up for a new class of ionic liquids (ILs), tetrabutylphosphonium amino acid, on the basis of the AMBER force field with determining parameters related to the phosphorus atom and modifying several parameters. Ab initio quantum chemical calculations were employed to obtain molecular geometries, infrared frequencies, and torsion energy profiles. Atom partial charges were obtained by using the one-conformation, two-step restraint electrostatic potential approach. Molecular dynamics simulation was carried out in the isothermal-isobaric ensemble for 14 tetrabutylphosphonium amino acid ILs at two temperatures to validate the force field against the experimental densities and heat capacities at constant pressure. Computed thermodynamic properties are in good agreement with available experimental values. Moreover, radial distribution functions were investigated to depict the microscopic structures of these ILs. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | DYNAMICS ; CO2 ; PROTEINS ; SYSTEMS |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000247435700017 |
| 公开日期 | 2013-10-15 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/3534]  |
| 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, State Key Lab Multiphase Complex Syst, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhou, Guohui,Liu, Xiaomin,Zhang, Suojiang,et al. A force field for molecular simulation of tetrabutylphosphonium amino acid ionic liquids[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2007,111(25):7078-7084. |
| APA | Zhou, Guohui,Liu, Xiaomin,Zhang, Suojiang,Yu, Guangren,&He, Hongyan.(2007).A force field for molecular simulation of tetrabutylphosphonium amino acid ionic liquids.JOURNAL OF PHYSICAL CHEMISTRY B,111(25),7078-7084. |
| MLA | Zhou, Guohui,et al."A force field for molecular simulation of tetrabutylphosphonium amino acid ionic liquids".JOURNAL OF PHYSICAL CHEMISTRY B 111.25(2007):7078-7084. |
入库方式： OAI收割
来源：过程工程研究所
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