中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 地质与地球物理研究所
  3. 中国科学院地质与地球物理研究所
The structure, dynamics and solvation mechanisms of ions in water from long time molecular dynamics simulations: a case study of CaCl2 (aq) aqueous solutions

文献类型：期刊论文

作者Li, Mingyan1; Duan, Zhenhao1; Zhang, Zhigang1; Zhang, Chi2; Weare, John3
刊名MOLECULAR PHYSICS
出版日期2008
卷号106期号:24页码:2685-2697
关键词molecular dynamics CaCl2 aqueous solution liquid structure ion pairing solvation
ISSN号0026-8976
DOI10.1080/00268970802634981
文献子类Article
英文摘要Systematic long time (5-20 ns) molecular dynamics (MD) simulations have been carried Out to Study the structural and dynamical properties of CaCl2 aqueous solutions over a wide range of concentrations (<= 9.26 m) ill this study. Our simulations reveal totally different structural characteristics or those yielded from short time (<= 1 ns) MD simulations [A.A. Chialvo and J.M. Simonson, J. Chem. Phys. 119, 8052 (2003); T. Megyes, I. Bako, S. Balint. T. Grosz, and T. Radnai, J. Mol. Liq. 129, 63 (2006)]. An apparent discontinuity was found at 4-5 m of CaCl2 in various properties including ion-water coordination number and self-diffusion coefficient of ions, which were first noticed by Phutela and Pitzer in their thermodynamic modelling [R.C. Phutela and K.S. Pitzer, J. Sol. Chem. 12, 201 (1983)]. In this study, residence time was first taken into consideration in the study of Ca2(+)-Cl- ion pairing. and it was found that contact ion pair and solvent-sharing ion pair start to form at the CaCl2(aq) concentrations of about 4.5 and 4m, respectively, which may be responsible for the apparent discontinuity. In addition. the residence time of water molecules around Ca2+ or Cl- showed that the hydration structures Of Ca2+ and Cl- are flexible with short residence time (< 1 ns). It needs to be pointed out that it takes Much longer simulation time for the CaCl2-H2O system to reach equilibrium than what was assumed in previous studies.
WOS关键词X-RAY-DIFFRACTION ; DENSITY-FUNCTIONAL THEORY ; MONTE-CARLO SIMULATION ; CALCIUM-CHLORIDE ; AB-INITIO ; CONCENTRATED-SOLUTIONS ; LIMITING CONDUCTANCES ; ELECTROLYTE SOLUTIONS ; WIDE-RANGE ; HYDRATION
WOS研究方向Physics
语种英语
WOS记录号WOS:000263929200004
出版者TAYLOR & FRANCIS LTD
资助机构Zhenhao Duan's 'Key Project Funds'(940537032) ; Zhenhao Duan's 'Key Project Funds'(940537032) ; Zhenhao Duan's 'Key Project Funds'(940537032) ; Zhenhao Duan's 'Key Project Funds'(940537032) ; Chinese Academy of Sciences(42006CB705800) ; Chinese Academy of Sciences(42006CB705800) ; Chinese Academy of Sciences(42006CB705800) ; Chinese Academy of Sciences(42006CB705800) ; Ministry of Science and Technology of China(DE-FG02-06ER15767) ; Ministry of Science and Technology of China(DE-FG02-06ER15767) ; Ministry of Science and Technology of China(DE-FG02-06ER15767) ; Ministry of Science and Technology of China(DE-FG02-06ER15767) ; Zhenhao Duan's 'Key Project Funds'(940537032) ; Zhenhao Duan's 'Key Project Funds'(940537032) ; Zhenhao Duan's 'Key Project Funds'(940537032) ; Zhenhao Duan's 'Key Project Funds'(940537032) ; Chinese Academy of Sciences(42006CB705800) ; Chinese Academy of Sciences(42006CB705800) ; Chinese Academy of Sciences(42006CB705800) ; Chinese Academy of Sciences(42006CB705800) ; Ministry of Science and Technology of China(DE-FG02-06ER15767) ; Ministry of Science and Technology of China(DE-FG02-06ER15767) ; Ministry of Science and Technology of China(DE-FG02-06ER15767) ; Ministry of Science and Technology of China(DE-FG02-06ER15767) ; Zhenhao Duan's 'Key Project Funds'(940537032) ; Zhenhao Duan's 'Key Project Funds'(940537032) ; Zhenhao Duan's 'Key Project Funds'(940537032) ; Zhenhao Duan's 'Key Project Funds'(940537032) ; Chinese Academy of Sciences(42006CB705800) ; Chinese Academy of Sciences(42006CB705800) ; Chinese Academy of Sciences(42006CB705800) ; Chinese Academy of Sciences(42006CB705800) ; Ministry of Science and Technology of China(DE-FG02-06ER15767) ; Ministry of Science and Technology of China(DE-FG02-06ER15767) ; Ministry of Science and Technology of China(DE-FG02-06ER15767) ; Ministry of Science and Technology of China(DE-FG02-06ER15767) ; Zhenhao Duan's 'Key Project Funds'(940537032) ; Zhenhao Duan's 'Key Project Funds'(940537032) ; Zhenhao Duan's 'Key Project Funds'(940537032) ; Zhenhao Duan's 'Key Project Funds'(940537032) ; Chinese Academy of Sciences(42006CB705800) ; Chinese Academy of Sciences(42006CB705800) ; Chinese Academy of Sciences(42006CB705800) ; Chinese Academy of Sciences(42006CB705800) ; Ministry of Science and Technology of China(DE-FG02-06ER15767) ; Ministry of Science and Technology of China(DE-FG02-06ER15767) ; Ministry of Science and Technology of China(DE-FG02-06ER15767) ; Ministry of Science and Technology of China(DE-FG02-06ER15767)
源URL[http://ir.iggcas.ac.cn/handle/132A11/69155]  
专题中国科学院地质与地球物理研究所
通讯作者Duan, Zhenhao
作者单位1.Chinese Acad Sci, Inst Geol & Geophys, State Key Lab Lithospher Evolut, Beijing, Peoples R China
2.China Univ Geosci, Sch Earth Sci & Resources, Beijing, Peoples R China
3.Univ Calif San Diego, Dept Chem, San Diego, CA 92103 USA
推荐引用方式
GB/T 7714		 Li, Mingyan,Duan, Zhenhao,Zhang, Zhigang,et al. The structure, dynamics and solvation mechanisms of ions in water from long time molecular dynamics simulations: a case study of CaCl2 (aq) aqueous solutions[J]. MOLECULAR PHYSICS,2008,106(24):2685-2697.
APA Li, Mingyan,Duan, Zhenhao,Zhang, Zhigang,Zhang, Chi,&Weare, John.(2008).The structure, dynamics and solvation mechanisms of ions in water from long time molecular dynamics simulations: a case study of CaCl2 (aq) aqueous solutions.MOLECULAR PHYSICS,106(24),2685-2697.
MLA Li, Mingyan,et al."The structure, dynamics and solvation mechanisms of ions in water from long time molecular dynamics simulations: a case study of CaCl2 (aq) aqueous solutions".MOLECULAR PHYSICS 106.24(2008):2685-2697.

入库方式： OAI收割

来源：地质与地球物理研究所

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。