In this work, the potential of COSMO-RS for direct prediction of surface tension through a desolvation–based model is explored. It is shown that for molecules that do not exhibit strong preferential orientations at the interface, the model gives reasonable approximation of the surface tension values without any empirical fitting (average absolute error of 4.6 mN/m). Surface tension is overestimated by this simple approach for a few molecules with strong hydrogen bonding association (like water or ethanol). This suggests that these molecules show preferential orientation at the interface, analogously to surfactants.

中文翻译：

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探索基于COSMO-RS理论的表面张力的直接预测

在这项工作中，探索了COSMO-RS通过基于去溶剂化的模型直接预测表面张力的潜力。结果表明，对于在界面处没有表现出强优先取向的分子，该模型给出了表面张力值的合理近似值，而没有任何经验拟合（平均绝对误差为4.6 mN / m）。对于一些具有很强氢键结合力的分子（例如水或乙醇），这种简单的方法高估了表面张力。这表明这些分子类似于表面活性剂，在界面处显示优先取向。