Pairing preferences of the model mono-valence mono-atomic ions   investigated by molecular simulation

doi:10.1063/1.4874255

CORC > 北京大学 > 化学与分子工程学院

	Pairing preferences of the model mono-valence mono-atomic ions investigated by molecular simulation
	Zhang, Qiang ; Zhang, Ruiting ; Zhao, Ying ; Li, HuanHuan ; Gao, Yi Qin ; Zhuang, Wei
刊名	journal of chemical physics
	2014
关键词	FOLGE CHEMISCHER RELAXATION AQUEOUS-SOLUTIONS DYNAMICS SIMULATIONS FREE-ENERGY COMPUTER-SIMULATIONS HOFMEISTER SERIES SALT-SOLUTIONS LIQUID WATER HYDRATION BEHAVIOR
DOI	10.1063/1.4874255
英文摘要	We carried out a series of potential of mean force calculations to study the pairing preferences of a series of model mono-atomic 1:1 ions with evenly varied sizes. The probabilities of forming the contact ion pair (CIP) and the single water separate ion pair (SIP) were presented in the two-dimensional plots with respect to the ion sizes. The pairing preferences reflected in these plots largely agree with the empirical rule of matching ion sizes in the small and big size regions. In the region that the ion sizes are close to the size of the water molecule; however, a significant deviation from this conventional rule is observed. Our further analysis indicated that this deviation originates from the competition between CIP and the water bridging SIP state. The competition is mainly an enthalpy modulated phenomenon in which the existing of the water bridging plays a significant role. (C) 2014 AIP Publishing LLC.; Physics, Atomic, Molecular & Chemical; SCI(E); EI; PubMed; 1; ARTICLE; gaoyq@pku.edu.cn; wzhuang@dicp.ac.cn; 18; 184504; 140
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/342191]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Zhang, Qiang,Zhang, Ruiting,Zhao, Ying,et al. Pairing preferences of the model mono-valence mono-atomic ions investigated by molecular simulation[J]. journal of chemical physics,2014.
APA	Zhang, Qiang,Zhang, Ruiting,Zhao, Ying,Li, HuanHuan,Gao, Yi Qin,&Zhuang, Wei.(2014).Pairing preferences of the model mono-valence mono-atomic ions investigated by molecular simulation.journal of chemical physics.
MLA	Zhang, Qiang,et al."Pairing preferences of the model mono-valence mono-atomic ions investigated by molecular simulation".journal of chemical physics (2014).