Hydrophobic effects, including low mutual solubilities, are well-documented between water and hydrocarbons. However, as deduced from quantum chemical calculations and molecular simulations, an attractive interaction as a result of electrostatic interactions and induction by water on hydrocarbon molecules exists and must be included to adequately model water–hydrocarbon systems. As shown in this work, the inclusion of these interactions allows for the perturbed-chain statistical associating fluid theory equation of state (EOS) to perform well in all equilibrium phases. Without these corrections, the EOS usually performs well only for the phase used for parametrization. Because the EOS will also be used in near-freezing water temperatures, the parameters of water are carefully derived to be able to reproduce the density anomaly of water and behavior when extrapolated to the supercooled region. The improvements and calculations will be useful for the assessment of the occurrences of potentially habitable water-poor and water-rich environments within the ice crusts and rocky crusts of extraterrestrial bodies.

中文翻译：

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使用扰动链统计关联流体理论和诱导关联对水+轻烃的二元混合物进行建模：描述所有平衡相的改进

在水和碳氢化合物之间有很好的疏水作用，包括互溶性低。但是，正如从量子化学计算和分子模拟推论得出的那样，由于静电相互作用和水在烃分子上的感应而引起的有吸引力的相互作用存在，并且必须包括在内，以对水-烃系统进行充分建模。如这项工作所示，这些相互作用的包含允许扰动链统计缔合流体理论状态方程（EOS）在所有平衡阶段均表现良好。没有这些校正，EOS通常仅在用于参数化的阶段表现良好。由于EOS也将在接近冰点的水温中使用，仔细推导水的参数，以便在推断到过冷区域时能够重现水的密度异常和行为。这些改进和计算将有助于评估在外星体的冰壳和岩石壳内可能居住的贫水和富水环境的发生。