Ion Pairing Kinetics Does not Necessarily Follow the Eigen-Tamm Mechanism
文献类型：期刊论文
| 作者 | Zhang, Qiang1,2; Zhang, Bing-bing2,3; Jiang, Ling2; Zhuang, Wei2 |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2013-12-01 |
| 卷号 | 26期号:6页码:694-700 |
| 关键词 | Ion pairing Eigen-Tamm model Potential of mean force |
| 英文摘要 | the most recognized and employed model of the solvation equilibration in the ionic solutions was proposed by eigen and tamm, in which there are four major states for an ion pair in the solution: the completely solvated state, 2sip (double solvent separate ion pair), sip (single solvent separate ion pair), and cip (contact ion pair). eigen and tamm suggested that the transition from sip to cip is always the slowest step during the whole pairing process, due to a high free energy barrier between these two states. we carried out a series of potential of mean force calculations to study the pairing free energy profiles of two sets of model monoatomic 1:1 ion pairs 2.0:x and x:2.0. for 2.0:x pairs the free energy barrier between the sip and cip states is largely reduced due to the salvation shell water structure. for these pairs the sip to cip transition is thus not the slowest step in the ion pair formation course. this is a deviation from the eigen-tamm model. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | molecular-dynamics simulation ; biological structure ; aqueous-solutions ; water ; hydration ; potentials ; proteins ; energy ; model |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000330591600012 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/137961]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Bohai Univ, Dept Chem, Jinzhou 121000, Peoples R China 2.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China 3.Zhengzhou Univ, Coll Chem & Mol Engn, Zhengzhou 450001, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Qiang,Zhang, Bing-bing,Jiang, Ling,et al. Ion Pairing Kinetics Does not Necessarily Follow the Eigen-Tamm Mechanism[J]. chinese journal of chemical physics,2013,26(6):694-700. |
| APA | Zhang, Qiang,Zhang, Bing-bing,Jiang, Ling,&Zhuang, Wei.(2013).Ion Pairing Kinetics Does not Necessarily Follow the Eigen-Tamm Mechanism.chinese journal of chemical physics,26(6),694-700. |
| MLA | Zhang, Qiang,et al."Ion Pairing Kinetics Does not Necessarily Follow the Eigen-Tamm Mechanism".chinese journal of chemical physics 26.6(2013):694-700. |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。