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COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS

机译：COSMoplex：基于COSMO-RS的自组织非均匀系统的自洽仿真

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摘要

During the past 20 years, the efficient combination of quantum chemical calculations with statistical thermodynamics by the COSMO-RS method has become an important alternative to force-field based simulations for the accurate prediction of free energies of molecules in liquid systems. While it was originally restricted to homogeneous liquids, it later has been extended to the prediction of the free energy of molecules in inhomogeneous systems such as micelles, biomembranes, or liquid interfaces, but these calculations were based on external input about the structure of the inhomogeneous system. Here we report the rigorous extension of COSMO-RS to a self-consistent prediction of the structure and the free energies of molecules in self-organizing inhomogeneous systems. This extends the application range to many new areas, such as the prediction of micellar structures and critical micelle concentrations, finite loading effects in micelles and biomembranes, the free energies and structure of liquid interfaces, microemulsions, and many more related topics, which often are of great practical importance.
机译：在过去的20年中，COSMO-RS方法的统计热力学的量子化学计算的高效组合已成为基于液体系统中分子的准确预测的强制性仿真的重要替代方案。虽然它最初限于均匀液体，但后来已经扩展到预测不均匀系统中分子的自由能，例如胶束，生物膜或液体界面，但这些计算基于关于不均匀结构的外部输入系统。在这里，我们将Cosmo-Rs的严格延伸报告到自我组织不均匀系统中的结构和分子的自由能的自我一致预测。这将应用范围扩展到许多新区域，例如胶束结构的预测和临界胶束浓度，在胶束和生物膜中的有限载荷效应，液体界面的自由能和结构，微乳液和许多相关主题通常是非常重要的重要性。

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