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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Refinement and Parametrization of COSMO-RS
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Refinement and Parametrization of COSMO-RS

机译：COSMO-RS的细化和参数化

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摘要

The continuum solvation model COSMO and its extension beyond the dielectric approximation (COSMO-RS) have been carefully parametrized in order to optimally reproduce 642 data points for a variety of properties, i.e., △G of hydration, vapor pressure, and the partition coefficients for octanol/water, benzene/water, hexane/water, and diethyl ether/water. Two hundred seventeen small to medium sized neutral molecules, covering most of the chemical functionality of the elements H, C, N, O, and Cl, have been considered. An overall accuracy of 0.4 (rms) kcal/mol for chemical potential differences, corresponding to a factor of 2 in the equilibrium constants under consideration, has been achieved. This was using only a single radius and one dispersion constant per element and a total number of eight COSMO-RS inherent parameters. Most of these parameters were close to their theoretical estimate. The optimized cavity radii agreed well with the widely accepted rule of 120% of van der Waals radii. The whole parametrization was based upon density functional calculations using DMol/COSMO. As a result of this sound parametrization, we are now able to calculate almost any chemical equilibrium in liquid/liquid and vapor/liquid systems up to an accuracy of a factor 2 without the need of any additional experimental data for solutes or solvents. This opens a wide range of applications in physical chemistry and chemical engineering.
机译：精心设计了连续溶剂化模型COSMO及其在介电逼近之外的扩展（COSMO-RS），以便针对各种特性（即水合，蒸汽压和分配系数的△G）最佳地再现642个数据点。辛醇/水，苯/水，己烷/水和乙醚/水。已经考虑了涵盖中H，C，N，O和Cl元素大部分化学功能的217个中小型中性分子。化学势差的总精度为0.4（rms）kcal / mol，相当于所考虑的平衡常数的2倍。这仅使用单个半径和每个元素一个色散常数，并且总共使用了八个COSMO-RS固有参数。这些参数大多数接近其理论估计值。优化的腔半径与广泛接受的120％范德华半径的规则非常吻合。整个参数化基于使用DMol / COSMO进行的密度泛函计算。由于这种合理的参数化，我们现在能够计算出液/液和气/液系统中几乎任何化学平衡，精确度达到2倍，而无需任何其他溶质或溶剂实验数据。这为物理化学和化学工程打开了广泛的应用领域。

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