Molecular dynamics simulation, ab initio calculation, and size-selected anion photoelectron spectroscopy study of initial hydration processes of calcium chloride

doi:10.1063/1.5024279

CORC > 化学研究所 > 中国科学院化学研究所

	Molecular dynamics simulation, ab initio calculation, and size-selected anion photoelectron spectroscopy study of initial hydration processes of calcium chloride
	He, Zhili 1; Feng, Gang 2,3; Yang, Bin 2,4; Yang, Lijiang 1; Liu, Cheng-Wen 1,5; Xu, Hong-Guang 2,4; Xu, Xi-Ling 2,4; Zheng, Wei-Jun 2,4; Gao, Yi Qin 1
刊名	JOURNAL OF CHEMICAL PHYSICS
	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
出版者	AMER INST PHYSICS
WOS记录号	WOS:000435446400045
内容类型	期刊论文
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).