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Experimental and molecular dynamics simulation study on solubility characteristics of chloride and sulfate salts in supercritical water
The Journal of Supercritical Fluids ( IF 3.9 ) Pub Date : 2023-12-21 , DOI: 10.1016/j.supflu.2023.106150
Xujun Li , Xingang Qi , Libo Lu , Jiuyun Zhao , Hui Jin , Zhiwei Ge , Yunan Chen , Liejin Guo

Supercritical water gasification (SCWG) shows great potential in converting organic waste into hydrogen-rich gas with low environmental impacts and significant economic benefits. However, a comprehensive analysis of the solubility of inorganic salts in supercritical water is still scarce, hindering the application of SCWG high-salt organic waste. In this work, solubility characteristics of chloride and sulfate salts in the range of 673 K to 773 K and 22 MPa to 30 MPa are explored using both experimental and molecular dynamics simulation methods. The results indicate that salt solubility in supercritical water increases with decreasing temperature and increasing pressure. The solubility of cations and anions follows the order of K+ > Na+ > Ca2+ and Cl- > SO42-, respectively. The addition of type I salt significantly enhances type II salt solubility in the ternary system. This work is expected to offer a reference for the optimization design of SCWG reactors.



中文翻译:

氯化物和硫酸盐在超临界水中溶解度特性的实验和分子动力学模拟研究

超临界水气化(SCWG)在将有机废物转化为富氢气体方面显示出巨大的潜力,且对环境影响较小,经济效益显着。然而,对无机盐在超临界水中溶解度的综合分析仍然缺乏,阻碍了SCWG高盐有机废物的应用。在这项工作中,利用实验和分子动力学模拟方法探索了氯化物和硫酸盐在 673 K 至 773 K 和 22 MPa 至 30 MPa 范围内的溶解度特征。结果表明,盐在超临界水中的溶解度随着温度的降低和压力的增加而增加。阳离子和阴离子的溶解度顺序分别为K + > Na + > Ca 2+和Cl - > SO 4 2- I型盐的添加显着增强了II型盐在三元体系中的溶解度。该工作有望为SCWG反应器的优化设计提供参考。

更新日期:2023-12-24
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