参考文献:
R. Xiong, S. I. Sandler, and R. I. Burnett, An Improvement to COSMO-SAC for Predicting Thermodynamic Properties, Ind. Eng. Chem. Res., 53, 8265–8278 (2014).
Xiong, Sandler, and Burnett (Chemical Engineering, University of Delaware)提出COSMO-SAC-2013流体热力学模型,参数已更新到ADF软件中,只使用一套普适性参数,COSMO-SAC-2013就得到了比COSMO-SAC更高的对混合物热力学性质更精确的预测,对单组份液体的热力学性质保持COSMO-SAC相同的精度。
针对logP数据拟合出来的这一套新参数,显著提高了汽-液平衡性质,例如混合物蒸气压的预测精度。
关键词:COSMO-SAC, COSMO-RS, Thermodynamics, Thermochemistry, Thermal properties, VLE, Vapor pressure