Molecular dynamics simulation, ab initio calculation, and size-selected anion photoelectron spectroscopy study of initial hydration processes of calcium chloride
文献类型：期刊论文
| 作者 | He, Zhili1; Feng, Gang2,3; Yang, Bin2,4; Yang, Lijiang1; Liu, Cheng-Wen1,5; Xu, Hong-Guang2,4; Xu, Xi-Ling2,4; Zheng, Wei-Jun2,4; Gao, Yi Qin1 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2018-06-14 |
| 卷号 | 148期号:22 |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.5024279 |
| 英文摘要 | To understand the initial hydration processes of CaCl2, we performed molecular simulations employing the force field based on the theory of electronic continuum correction with rescaling. Integrated tempering sampling molecular dynamics were combined with ab initio calculations to overcome the sampling challenge in cluster structure search and refinement. The calculated vertical detachment energies of CaCl2(H2O) n (n = 0-8) were compared with the values obtained from photoelectron spectra, and consistency was found between the experiment and computation. Separation of the Cl Ca ion pair is investigated in CaCl2(H2O) n anions, where the first Ca Cl ionic bond required 4 water molecules, and both Ca Cl bonds are broken when the number of water molecules is larger than 7. For neutral CaCl2(H2O) n clusters, breaking of the first Ca Cl bond starts at n = 5, and 8 water molecules are not enough to separate the two ion pairs. Comparing with the observations on magnesium chloride, it shows that separating one ion pair in CaCl2(H2O) n requires fewer water molecules than those for MgCl2(H2O) n. Coincidentally, the solubility of calcium chloride is higher than that of magnesium (c)hloride in bulk solutions. Published by AIP Publishing. |
| 语种 | 英语 |
| WOS记录号 | WOS:000435446400045 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/42561]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Zheng, Wei-Jun |
| 作者单位 | 1.Peking Univ, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China 2.Chinese Acad Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 3.Chongqing Univ, Sch Chem & Chem Engn, Chongqing 401331, Peoples R China 4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 5.Univ Texas Austin, Dept Biomed Engn, Austin, TX 78712 USA |
| 推荐引用方式 GB/T 7714 | He, Zhili,Feng, Gang,Yang, Bin,et al. Molecular dynamics simulation, ab initio calculation, and size-selected anion photoelectron spectroscopy study of initial hydration processes of calcium chloride[J]. JOURNAL OF CHEMICAL PHYSICS,2018,148(22). |
| APA | He, Zhili.,Feng, Gang.,Yang, Bin.,Yang, Lijiang.,Liu, Cheng-Wen.,...&Gao, Yi Qin.(2018).Molecular dynamics simulation, ab initio calculation, and size-selected anion photoelectron spectroscopy study of initial hydration processes of calcium chloride.JOURNAL OF CHEMICAL PHYSICS,148(22). |
| MLA | He, Zhili,et al."Molecular dynamics simulation, ab initio calculation, and size-selected anion photoelectron spectroscopy study of initial hydration processes of calcium chloride".JOURNAL OF CHEMICAL PHYSICS 148.22(2018). |
入库方式： OAI收割
来源：化学研究所
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