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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Can COSMOTherm Predict a Salting in Effect?
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Can COSMOTherm Predict a Salting in Effect?

机译：Cosmotherm可以预测生效吗？

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摘要

We have used COSMO-RS, a method combining quantum chemistry with statistical thermodynamics, to compute Setschenow constants (K-S) for a large array of organic solutes and salts. These comprise both atmospherically relevant solute-salt combinations, as well as systems for which experimental data are available. In agreement with previous studies on single salts, the Setschenow constants predicted by COSMO-RS (as implemented in the COSMOTherm program) are generally too large compared to experiments. COSMOTherm overpredicts salting out (positive K-S), and/or underpredicts salting in (negative K-S). For ammonium and sodium salts, K-S values are larger for oxalates and sulfates, and smaller for chlorides and bromides. For chloride and bromide salts, K-S values usually increase with decreasing size of the cation, along the series Pr4N+ < Et4N+ < Me4N+ <= Na+ approximate to NH4+. Of the atmospherically relevant systems studied, salting in is predicted only for oxalic acid in sodium and ammonium oxalate, and sodium sulfate, solutions. COSMOTherm was thus unable to replicate the experimentally observed salting in of glyoxal in sulfate solutions, likely due to the overestimation of salting out effects. By contrast, COSMOTherm does qualitatively predict the experimentally observed salting in of multiple organic solutes in solutions of alkylaminium salts.
机译：我们已经使用了Cosmo-Rs，一种将量子化学与统计热力学结合的方法，用于计算大量有机溶质和盐的Setschenow常数（K-S）。这些包括型溶盐组合，以及可获得实验数据的系统。与先前的单个盐的研究一致，与实验相比，Cosmo-Rs预测的Setchenow常数通常通常过大。 COSMotherm过度估计（阳性K-S），和/或施用酸盐（阴性K-S）。对于铵盐和钠盐，K-S值对于草酸盐和硫酸盐较大，并且对于氯化物和溴化物较小。对于氯化物和溴化物盐，K-S值通常随着阳离子的尺寸而增加，沿着该系列PR4N +

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