In this work, the solvation behavior of polycyclic aromatic hydrocarbons (PAHs) in supercritical carbon dioxide (sCO) was investigated by molecular dynamics simulation. The effects of changing temperature and pressure on the solvation behavior were studied. In addition, the value of the interaction binding energy of PAHs-sCO and the radial distribution function at various conditions was calculated to study the solvation mechanism. The simulation results showed that high pressure and low temperature can promote the solvation of PAHs in sCO. However, the effect of pressure change on the solvation behavior was considerably less noticeable than that of temperature change. Furthermore, the solvation of heavy PAHs appeared to be harder than light PAHs. The interaction energy between sCO and PAHs decreased as temperature increased, while increased as pressure increased. Moreover, the interaction mechanism analysis found that the van der Waals interaction force dominated the interaction force between sCO and PAHs molecules.

中文翻译：

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不同压力和温度下多环芳烃在超临界二氧化碳中溶剂化行为的分子动力学模拟

在这项工作中，通过分子动力学模拟研究了多环芳烃（PAHs）在超临界二氧化碳（sCO）中的溶剂化行为。研究了温度和压力变化对溶剂化行为的影响。此外，还计算了不同条件下PAHs-sCO的相互作用结合能值和径向分布函数，以研究溶剂化机理。模拟结果表明，高压和低温可以促进sCO中PAHs的溶剂化。然而，压力变化对溶剂化行为的影响远不如温度变化那么明显。此外，重质多环芳烃的溶剂化似乎比轻质多环芳烃更难。 sCO与PAHs之间的相互作用能随着温度的升高而降低，而随着压力的升高而升高。此外，相互作用机理分析发现，sCO与PAHs分子之间的相互作用力以范德华相互作用力为主。