首页|Study of the Relationship Between New Ionic Interaction Parameters and Salt Solubility in Electrolyte Solutions Based on Molecular Dynamics Simulation
Study of the Relationship Between New Ionic Interaction Parameters and Salt Solubility in Electrolyte Solutions Based on Molecular Dynamics Simulation
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Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desali-nation and mineral extraction.In this paper,a new method of expressing ion-to-ion interaction is proposed by using molecular dy-namics simulation,and the relationship between ion-to-ion interaction and salt solubility in a simulated seawater water-salt system is investigated.By 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 interac-tion 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 0.96.For the same salt,a positive correlation was found between CTR and the molar ratio of salt and water.For 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,respectively.The 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 pa-rameters offer significant advantages in describing strongly correlated and strongly hydrated electrolyte solutions.
molecular dynamics simulationinteraction distanceinteraction time rateelectrolyte aqueous solutionssolubility
SUN Wenting、HU Yangdong、ZHENG Jiahuan、SUN Qichao、Chen Xia、DING Jiakun、ZHANG Weitao、WU Lianying
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College of Chemistry and Chemical Engineering,Ocean University of China,Qingdao 266100,China
Institute of Chemical Engineering Guangdong Academy of Science,Guangzhou 510665,China
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