A Multiscale Procedure for Predicting the Hydration Free Energies of Polycyclic Aromatic Hydrocarbons,Journal of Chemical & Engineering Data

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A Multiscale Procedure for Predicting the Hydration Free Energies of Polycyclic Aromatic Hydrocarbons
Journal of Chemical & Engineering Data ( IF 2.0 ) Pub Date : 2020-03-19 , DOI: 10.1021/acs.jced.0c00061
Jipeng Li ₁ , Jingqi Wang ₁ , Yujun Wang ₁ , Diannan Lu ₁ , Jianzhong Wu ₂

Affiliation

Polycyclic aromatic hydrocarbons (PAHs) are organic compounds consisting of fused or condensed benzene rings that mostly have adverse environmental effects. The interaction of PAHs with water molecules plays an important role in understanding their aqueous behavior. Despite the ubiquitous presence of such compounds in nature, experimental data for the solvation properties of PAHs are rarely available or incomplete because of their extremely low solubility in water, yet conventional thermodynamic methods to estimate such properties are often unreliable. Here, we demonstrate that the hydration free energies and the solvation structures of PAHs can be quantitatively predicted by a combination of the first principles and the classical density functional theory calculations. The theoretical procedure may serve as a useful alternative to the missing experimental data and, importantly, provides microscopic insights into absorption and degradation of PAH compounds in aqueous environments.

中文翻译：

预测多环芳烃自由水合能的多尺度程序

多环芳烃（PAH）是由稠合或稠合的苯环组成的有机化合物，大多数情况下会对环境产生不利影响。PAH与水分子的相互作用在理解其水行为方面起着重要作用。尽管自然界中普遍存在此类化合物，但由于PAHs在水中的溶解度极低，因此关于PAHs的溶剂化性质的实验数据很少获得或不完整，但是评估此类性质的常规热力学方法通常不可靠。在这里，我们证明PAHs的水合自由能和溶剂化结构可以通过结合第一原理和经典密度泛函理论计算来定量预测。

更新日期：2020-04-24

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