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| 1 | 分子模拟在膜分离方面的应用研究进展显示文摘膜技术广泛应用于气体分离的研究,但是对于膜分离气体的机理认识有欠缺。随着分子模拟技术的发展,它被广泛应用于预测膜分离气体的研究,比如无机膜分离气体和高分子膜分离气体等。本文综述了分子模拟技术的发展历程、在膜分离气体方面的研究以及进行了展望。 | 韩超 李成帅 | 2021 | 山东化工2021，50，15： | 2 |
| 2 | Study of the Relationship Between New Ionic Interaction Parameters and Salt Solubility in Electrolyte Solutions Based on Molecular Dynamics Simulation显示文摘Studying the relationship between ionic interactions and salt solubility in seawater has implications for seawater desalination and mineral extraction.In 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 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 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 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 parameters offer significant advantages in describing strongly correlated and strongly hydrated electrolyte solutions. | SUN Wenting HU Yangdong ZHENG Jiahuan SUN Qichao Chen Xia DING Jiakun ZHANG Weitao WU Lianying | 2024 | Journal of Ocean University of China2024，23，2： | 0 |
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