当前位置: X-MOL 学术J. Supercrit. Fluids › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Prediction of solid solute solubility in supercritical carbon dioxide from PSRK EOS with only input of molecular structure
The Journal of Supercritical Fluids ( IF 3.9 ) Pub Date : 2021-10-12 , DOI: 10.1016/j.supflu.2021.105446
Hsuan-Wen Wang , Chieh-Ming Hsieh

Using cubic equations of state to predict solid solute solubility in supercritical carbon dioxide requires either sublimation pressures or melting properties to determine the solid phase fugacity of the studied solute in addition to critical properties and the acentric factor. Previous studies have shown that it is viable to estimate critical properties and the acentric factor from group contribution methods or PRCS EOS. However, the issue of lacking experimental melting properties and sublimation pressures remains unsolved. This study proposed combining the PSRK EOS with sublimation pressures estimated from the Lee-Kesler (LK) equation to predict solubility. Both models need identical inputs of critical properties and the acentric factor. For 57 studied solutes, the average logarithmic deviation (ALD-x) of using sublimation pressures from LK with the optimal parameters is 0.84 and similar to that of using experimental melting properties (0.77), demonstrating the feasibility of predicting solubility with only input of molecular structure.



中文翻译:

仅输入分子结构,从 PSRK EOS 预测超临界二氧化碳中的固溶质溶解度

使用三次状态方程来预测超临界二氧化碳中的固溶质溶解度需要升华压力或熔化特性来确定所研究溶质的固相逸度,以及临界特性和无心因子。以前的研究表明,从群体贡献方法或 PRCS EOS 估计关键属性和非中心因素是可行的。然而,缺乏实验熔化特性和升华压力的问题仍未解决。该研究建议将 PSRK EOS 与根据 Lee-Kesler (LK) 方程估计的升华压力相结合来预测溶解度。两种模型都需要相同的关键属性输入和无心因子。对于 57 种研究的溶质,平均对数偏差 (ALD- x) 使用来自 LK 的升华压力和最佳参数为 0.84,与使用实验熔化特性 (0.77) 相似,证明仅输入分子结构即可预测溶解度的可行性。

更新日期:2021-10-24
down
wechat
bug