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Molecular Dynamics Study on the Nucleation Characteristics of Mixed Na2SO4/K2SO4 Solution in Supercritical Water
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2024-02-12 , DOI: 10.1021/acs.iecr.3c04164 Bing He 1 , Peng Feng 1 , Donghai Xu 1 , Huanteng Liu 1 , Lijie Yang 1 , Qingshan Liu 1 , Pan Wang 1
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2024-02-12 , DOI: 10.1021/acs.iecr.3c04164 Bing He 1 , Peng Feng 1 , Donghai Xu 1 , Huanteng Liu 1 , Lijie Yang 1 , Qingshan Liu 1 , Pan Wang 1
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Nucleation properties of mixed Na2SO4/K2SO4 solutions were investigated by molecular dynamics simulations. In the mixed solution, ions were attracted to each other and collided to form ion pairs or small clusters, and deposition occurred after further collisions up to a certain scale. The radial distribution function, hydrogen bonding, PMF curves, and coordination number indicated that K+ had a stronger ability to attract water molecules, and in the presence of K+, water molecules in the vicinity of Na+ were decreased, and the probability of collision between Na+ and SO42– ascended. This accelerated the deposition of Na2SO4. The deposition mechanism in the mixed solution was summarized based on the simulation results. It was also found that the nucleation of Na2SO4 was more sensitive to temperature and that of K2SO4 was more sensitive to concentration in the mixed solution.
中文翻译：
超临界水中Na2SO4/K2SO4混合溶液成核特性的分子动力学研究
通过分子动力学模拟研究了Na 2 SO 4 /K 2 SO 4混合溶液的成核性能。在混合溶液中，离子相互吸引并碰撞形成离子对或小团簇，进一步碰撞到一定规模后发生沉积。径向分布函数、氢键、PMF曲线和配位数表明，K +对水分子有较强的吸引能力，且K+存在时，Na +附近的水分子减少，Na +附近的水分子减少， Na +和SO 4 2–之间的碰撞上升。这加速了Na 2 SO 4的沉积。根据模拟结果总结了混合溶液中的沉积机理。还发现Na 2 SO 4的成核对温度更敏感，K 2 SO 4的成核对混合溶液中的浓度更敏感。
更新日期：2024-02-12
中文翻译：
超临界水中Na2SO4/K2SO4混合溶液成核特性的分子动力学研究
通过分子动力学模拟研究了Na 2 SO 4 /K 2 SO 4混合溶液的成核性能。在混合溶液中，离子相互吸引并碰撞形成离子对或小团簇，进一步碰撞到一定规模后发生沉积。径向分布函数、氢键、PMF曲线和配位数表明，K +对水分子有较强的吸引能力，且K+存在时，Na +附近的水分子减少，Na +附近的水分子减少， Na +和SO 4 2–之间的碰撞上升。这加速了Na 2 SO 4的沉积。根据模拟结果总结了混合溶液中的沉积机理。还发现Na 2 SO 4的成核对温度更敏感，K 2 SO 4的成核对混合溶液中的浓度更敏感。
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