SOLVATION ENERGY OF NONEQUILIBRIUM POLARIZATION: OLD QUESTION, NEW ANSWER
文献类型：期刊论文
| 作者 | Li, Xiang-Yuan1; He, Fu-Cheng1; Fu, Ke-Xiang1; Liu, Wenjian2,3 |
| 刊名 | JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 2010 |
| 卷号 | 9页码:23-37 |
| 关键词 | Nonequilibrium Solvation Free Energy Constrained Equilibrium Solvent Reorganization Energy |
| ISSN号 | 0219-6336 |
| DOI | 10.1142/S0219633610005591 |
| 英文摘要 | Although an old question, the electrostatic free energy of nonequilibrium solvation in a continuous dielectric has recently been disputed. Here we show that the nonequilibrium solvation energy can be obtained without any ambiguity by imposing a suitable external electric field with its source localized in the ambient so as to bring the nonequilibrium into an equilibrium state but constrain its charge distribution, polarization, and entropy unchanged. As an application, a two-sphere cavity model is proposed for estimating the solvent reorganization energy, which solves the longstanding issue that it tends to be overestimated by a factor of two by the popular continuum models. |
| 语种 | 英语 |
| WOS记录号 | WOS:000275996900003 |
| 出版者 | WORLD SCIENTIFIC PUBL CO PTE LTD |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/70345]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Li, Xiang-Yuan |
| 作者单位 | 1.Sichuan Univ, Coll Chem Engn, Chengdu 610065, Peoples R China 2.Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, Inst Theoret & Computat Chem,Beijing Natl Lab Mol, Beijing 100871, Peoples R China 3.Peking Univ, Ctr Computat Sci & Engn, Beijing 100871, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Xiang-Yuan,He, Fu-Cheng,Fu, Ke-Xiang,et al. SOLVATION ENERGY OF NONEQUILIBRIUM POLARIZATION: OLD QUESTION, NEW ANSWER[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2010,9:23-37. |
| APA | Li, Xiang-Yuan,He, Fu-Cheng,Fu, Ke-Xiang,&Liu, Wenjian.(2010).SOLVATION ENERGY OF NONEQUILIBRIUM POLARIZATION: OLD QUESTION, NEW ANSWER.JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,9,23-37. |
| MLA | Li, Xiang-Yuan,et al."SOLVATION ENERGY OF NONEQUILIBRIUM POLARIZATION: OLD QUESTION, NEW ANSWER".JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY 9(2010):23-37. |
入库方式： OAI收割
来源：化学研究所
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