Explicit solvent model for spectral shift of acrolein and simulation with molecular dynamics
文献类型：期刊论文
| 作者 | Zhu Quan; Liu Jifeng; Fu Kexiang; Han Keli; Li Xiangyuan |
| 刊名 | chinese science bulletin
 |
| 出版日期 | 2006-12-01 |
| 卷号 | 51期号:24页码:2951-2958 |
| 关键词 | nonequilibrium solvation molecular dynamics spectral shift explicit solvent model |
| 英文摘要 | by introducing the concept of spring energy of permanent dipole and taking the conformations of solvent molecules into account, the formulas of electrostatic solvation energy in equilibrium and nonequilibrium are derived from the explicit solvent scheme, with the spatial distribution of the discrete permanent charges and induced dipoles of the solvent molecules involved. the energy change of solute due to the variation of wave function from the case of vacuum to that in solution is estimated by treating the solvent effect as external field in the iteration cycles of the self-consistent field. the expression for spectral shift is deduced and applied to the processes of light absorption and emission in solution. according to the new formulations, the averaged solvent electrostatic potential/molecular dynamics program is modified and adopted to investigate the equilibrium solvation energy of water molecule and spectral shift of acrolein. |
| WOS标题词 | science & technology |
| 类目[WOS] | multidisciplinary sciences |
| 研究领域[WOS] | science & technology - other topics |
| 关键词[WOS] | electrostatic free-energy ; nonequilibrium solvation ; approximation ; program ; states ; field |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000243990800003 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/139973]  |
| 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.Sichuan Univ, Coll Chem Engn, Chengdu 610065, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhu Quan,Liu Jifeng,Fu Kexiang,et al. Explicit solvent model for spectral shift of acrolein and simulation with molecular dynamics[J]. chinese science bulletin,2006,51(24):2951-2958. |
| APA | Zhu Quan,Liu Jifeng,Fu Kexiang,Han Keli,&Li Xiangyuan.(2006).Explicit solvent model for spectral shift of acrolein and simulation with molecular dynamics.chinese science bulletin,51(24),2951-2958. |
| MLA | Zhu Quan,et al."Explicit solvent model for spectral shift of acrolein and simulation with molecular dynamics".chinese science bulletin 51.24(2006):2951-2958. |
入库方式： OAI收割
来源：大连化学物理研究所
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