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: Adsorption of water molecules on sodium chloride trimer
作者: Liu, Cheng-Wen1;  Hou, Gao-Lei2;  Zheng, Wei-Jun2;  Gao, Yi Qin1, 3
关键词: NaCl-water cluster ;  Integrated tempering sampling ;  Water-doped sodium chloride ;  Water adsorption on NaCl
刊名: THEORETICAL CHEMISTRY ACCOUNTS
发表日期: 2014-08-12
DOI: 10.1007/s00214-014-1550-1
卷: 133, 期:10
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The hydration of NaCl has been widely studied and believed to be important for understanding the mechanisms of salt dissolution in water and the formation of ice nucleus, cloud, and atmospheric aerosols. However, understanding on the poly-NaCl ion pair interacting with water is very limited. Here, we investigated the adsorption of water molecules on (NaCl)(3), using both theoretical calculations and anion photoelectron spectroscopy measurements. The calculated vertical detachment energies and the experimental ones agree well with each other. Furthermore, we found that, for neutral (NaCl)(3)(H2O) (n) (n = 2-7) clusters, the water-doped cuboid and structures formed by adding water molecules on the Na-Cl edges of the cuboid are energetically favored; water molecules preferentially bind to the Na-Cl edge if the NaCl ion pair has larger partial charges than others. We also found the anionic structures are more various compared with neutral ones, and the Na+ and Cl- ions are hydrated more easily in the anionic clusters than in the corresponding neutrals.
关键词[WOS]: NEGATIVE-ION FORMATION ;  AB-INITIO CALCULATIONS ;  SEA-SALT ;  DISPERSION CORRECTIONS ;  CHARGE SEPARATION ;  AQUEOUS-SOLUTIONS ;  ALKALI-HALIDES ;  CLUSTERS ;  NACL ;  DYNAMICS
语种: 英语
WOS记录号: WOS:000340547500001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145800
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.Peking Univ, Coll Chem & Mol Engn, Inst Theoret & Computat Chem, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
3.Peking Univ, Biodynam Opt Imaging Ctr BIOPIC, Beijing 100871, Peoples R China

Recommended Citation:
Liu, Cheng-Wen,Hou, Gao-Lei,Zheng, Wei-Jun,et al. Adsorption of water molecules on sodium chloride trimer[J]. THEORETICAL CHEMISTRY ACCOUNTS,2014,133(10).
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Liu, Cheng-Wen]'s Articles
 [Hou, Gao-Lei]'s Articles
 [Zheng, Wei-Jun]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Liu, Cheng-Wen]‘s Articles
 [Hou, Gao-Lei]‘s Articles
 [Zheng, Wei-Jun]‘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