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二氧化碳在电解质溶液中的盐溶盐析机制
张霞,张璐,金坦,潘志君,陈浙宁,张强*,庄巍*
作者单位E-mail
张霞 渤海大学化学化工学院学院, 锦州 121013  
张璐 中国科学院福建物质结构研究所, 结构化学国家重点实验室, 福州 350002  
金坦 中国科学院福建物质结构研究所, 结构化学国家重点实验室, 福州 350002  
潘志君 中国科学院福建物质结构研究所, 结构化学国家重点实验室, 福州 350002  
陈浙宁 中国科学院福建物质结构研究所, 结构化学国家重点实验室, 福州 350002  
张强* 渤海大学化学化工学院学院, 锦州 121013 zhangqiang@bhu.edu.cn 
庄巍* 中国科学院福建物质结构研究所, 结构化学国家重点实验室, 福州 350002 wzhuang@fjirsm.ac.cn 
摘要:
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DOI:10.1063/1674-0068/30/cjcp1711230
分类号:
基金项目:This work was supported by the National Key Research and Development Program of China (No.2017YFA0206801), the Strategic Priority Research Program of the Chinese Academy of Sciences (No.XDB20000000 and No.XDB10040304) and the National Natural Science Foundation of China (No.21373201 and No.21433014). Q. Zhang thanks the support of Scientific Research Foundation for Returned Scholars, Ministry of Education of China and Liaoning BaiQianWan Talents Program (No.2015-294).
Salting-in/Salting-out Mechanism of Carbon Dioxide in Aqueous Electrolyte Solutions
Xia Zhang,Lu Zhang,Tan Jin,Zhi-jun Pan,Zhe-ning Chen,Qiang Zhang*,Wei Zhuang*
Abstract:
The solvation of carbon dioxide in sea water plays an important role in the carbon circle and the world climate. The salting-out/salting-in mechanism of CO2 in electrolyte solutions still remains elusive at molecule level. The ability of ion salting-out/salting-in CO2 in electrolyte solution follows Hofmeister Series and the change of water mobility induced by salts can be predicted by the viscosity B-coefficients. In this work, the chemical potential of carbon dioxide and the dynamic properties of water in aqueous NaCl, KF and NaClO4 solutions are calculated and analyzed. According to the viscosity B-coefficients, NaClO4 (0.012) should salt out the carbon dioxide relative to in pure water, but the opposite effect is observed for it. Our simulation results suggest that the salting-in effect of NaClO4 is due to the strongly direct anion-CO2 interaction. The inconsistency between Hofmeister Series and the viscosity B-coefficient suggests that it is not always right to indicate whether a salt belongs to salting-in or salting-out just from these properties of the salt solution in the absence of solute.
Key words:  Salting effect  Viscosity B-coefficient  Hofmeister Series  Water dynamics