Study of the Relationship Between New Ionic Interaction Parameters and Salt Solubility in Electrolyte Solutions Based on Molecular Dynamics Simulation

作     者：SUN Wenting HU Yangdong ZHENG Jiahuan SUN Qichao Chen Xia DING Jiakun ZHANG Weitao WU Lianying SUN Wenting;HU Yangdong;ZHENG Jiahuan;SUN Qichao;Chen Xia;DING Jiakun;ZHANG Weitao;WU Lianying

作者机构：College of Chemistry and Chemical EngineeringOcean University of ChinaQingdao 266100China Institute of Chemical Engineering Guangdong Academy of ScienceGuangzhou 510665China 

出 版 物：《Journal of Ocean University of China》 (中国海洋大学学报（英文版）)

年 卷 期：2024年第23卷第2期

页      面：467-476页

核心收录：

学科分类：0707[理学-海洋科学] 08[工学] 0824[工学-船舶与海洋工程] 

基　　金：supported by the National Natural Science Foundation of China(No.21776264) 

主　　题：molecular dynamics simulation interaction distance interaction time rate electrolyte aqueous solutions solubility 

摘      要：Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral *** this paper,a new method of expressing ion-to-ion interaction is proposed by using molecular dynamics simulation,and the relationship between ion-to-ion interaction and salt solubility in a simulated seawater water-salt system is *** analyzing the variation of distance and contact time between ions in an electrolyte solution,from both spatial and temporal perspectives,new parameters were proposed to describe the interaction between ions:interaction distance(ID),and interaction time ratio(ITR).The best correlation between characteristic time ratio and solubility was found for a molar ratio of salt-to-water of 10:100 with a correlation coefficient of *** the same salt,a positive correlation was found between CTR and the molar ratio of salt and *** type 1-1,type 2-1,type 1-2,and type 2-2 salts,the correlation coefficients between CTR and solubility were 0.93,0.96,0.92,and 0.98 for a salt-to-water molar ratio of 10:100,*** solubility of multiple salts was predicted by simulations and compared with experimental values,yielding an average relative deviation of 12.4%.The new ion-interaction parameters offer significant advantages in describing strongly correlated and strongly hydrated electrolyte solutions.