Investigation of the Solubility Parameter of a Supercritical Carbon Dioxide–Cosolvent System by Molecular Dynamics Simulation

IF 3.9 3区工程技术 Q2 ENGINEERING, CHEMICAL

Industrial & Engineering Chemistry Research Pub Date : 2025-09-10 DOI:10.1021/acs.iecr.5c00701

Junying Wang, , , Yi Li, , , Xuantong Li, , , Bowei Zhang, , and , Hui Jin*,

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Abstract

The solubility parameter is a significant constant that could predict whether two substances are miscible. By applying molecular dynamics simulations, the solubility parameters of the SC-CO₂ and SC-CO₂–cosolvent were calculated in this work. The solubility parameter was studied concerning temperature, pressure, and density change; 11 various cosolvents were selected to examine the impact of cosolvent concentration and the interaction mechanism between cosolvents and SC-CO₂ molecules. The results showed that after adding the cosolvent, the system’s solubility parameter was greatly improved. As the cosolvent concentration increased, the solubility parameter grew. Furthermore, an equation was proposed to accurately predict the SC-CO₂–cosolvent mixed system’s solubility parameter, with a coefficient of determination R² of 0.996. There exists the hydrogen bonding interaction, the van der Waals interaction, and the electrostatic interaction between SC-CO₂ and cosolvent. Among them, the hydrogen bonding interaction energy was the most significant factor that helped increase the solubility parameter.

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超临界二氧化碳-助溶剂体系溶解度参数的分子动力学模拟研究

溶解度参数是一个重要的常数，可以预测两种物质是否可混溶。通过分子动力学模拟计算了SC-CO2和SC-CO2共溶剂的溶解度参数。研究了温度、压力和密度变化对溶解度的影响；选择了11种不同的助溶剂，考察了助溶剂浓度对SC-CO2分子的影响以及助溶剂与SC-CO2分子的相互作用机理。结果表明，加入助溶剂后，体系的溶解度参数明显提高。随着共溶剂浓度的增加，溶解度参数增大。建立了sc - co2 -共溶剂混合体系溶解度参数预测方程，其决定系数R2为0.996。SC-CO2与共溶剂之间存在氢键相互作用、范德华相互作用和静电相互作用。其中，氢键相互作用能是提高溶解度参数最显著的因素。

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来源期刊

Industrial & Engineering Chemistry Research 工程技术-工程：化工

CiteScore

7.40

自引率

7.10%

发文量

1467

审稿时长

2.8 months

期刊介绍： ndustrial & Engineering Chemistry, with variations in title and format, has been published since 1909 by the American Chemical Society. Industrial & Engineering Chemistry Research is a weekly publication that reports industrial and academic research in the broad fields of applied chemistry and chemical engineering with special focus on fundamentals, processes, and products.