超临界流体
溶解度
甲醇
化学
超临界流体萃取
溶解度参数
分子动力学
乙醇
萃取(化学)
范德瓦尔斯力
热力学
有机化学
色谱法
计算化学
分子
物理
作者
Hojatollah Moradi,Hedayat Azizpour,Parissa Khadiv‐Parsi,Nia Rossiana
标识
DOI:10.1002/ceat.202200588
摘要
Abstract Solubility plays a crucial role in arranging extraction operations. Among solvents, supercritical methanol and ethanol have distinct extraction applications; thus, investigating their solubility parameters is crucial. This study investigates the solubility parameters of supercritical methanol and ethanol using molecular dynamics simulation at variable temperatures and pressures. The predicted solubility parameters for the solvents match the theoretical data. In this case, the root mean square error values for supercritical methanol and sub‐/supercritical ethanol were 0.6934 and 1.0643, respectively. To realize the electrostatic and van der Waals interactions, the Ewald and atom‐based summation methods were used, respectively. Also, this study shows that improving the density linearly enhances the solubility.
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