中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Explicit solvent model for spectral shift of acrolein and simulation with molecular dynamics
作者: Zhu Quan;  Liu Jifeng;  Fu Kexiang;  Han Keli;  Li Xiangyuan
关键词: nonequilibrium solvation ;  molecular dynamics ;  spectral shift ;  explicit solvent model
刊名: CHINESE SCIENCE BULLETIN
发表日期: 2006-12-01
DOI: 10.1007/s11434-006-2215-9
卷: 51, 期:24, 页:2951-2958
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology
类目[WOS]: Multidisciplinary Sciences
研究领域[WOS]: Science & Technology - Other Topics
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.
关键词[WOS]: ELECTROSTATIC FREE-ENERGY ;  NONEQUILIBRIUM SOLVATION ;  APPROXIMATION ;  PROGRAM ;  STATES ;  FIELD
语种: 英语
WOS记录号: WOS:000243990800003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139973
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


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

Recommended Citation:
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.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Zhu Quan]'s Articles
 [Liu Jifeng]'s Articles
 [Fu Kexiang]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Zhu Quan]‘s Articles
 [Liu Jifeng]‘s Articles
 [Fu Kexiang]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace