Monte Carlo simulation of solubilities of aromatic compounds in supercritical carbon dioxide by a group contribution site model
Monte Carlo simulation of solubilities of aromatic compounds in supercritical carbon dioxide by a group contribution site model
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通过基团贡献位点模型对芳香族化合物在超临界二氧化碳中的溶解度进行蒙特卡罗模拟
DOI：
10.1021/ie9600957
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发表时间：
1996
影响因子：
4.2
通讯作者：
Y. Mori
中科院分区：
文献类型：
--
作者：
Y. Iwai;H. Uchida;Yoshio Koga;Y. Arai;Y. Mori
采用Monte Carlo方法计算了苯酚、二甲酚异构体、萘酚异构体和二甲基萘异构体在超临界二氧化碳中的溶解度。这些系统是气固平衡条件下的二元混合物。二氧化碳被视为一个单一的网站分子，和芳香族化合物被视为多位点分子。对于芳香族化合物，苯环、甲基和羟基被用作位点（基团）。Lennard-Jones（12−6）势被用作位-位势，而Lorentz−Berthelot混合规则被用于不同的对位。采用改进的测试粒子方法，基于正则系综（NVT）计算了芳香族化合物在超临界二氧化碳中的剩余化学势。采用所确定的通用势参数，计算的溶解度与实验值吻合较好。用基团贡献法可以定量区分异构体的溶解度。
The Monte Carlo method was applied to calculate the solubilities of phenol, xylenol isomers, naphthol isomers, and dimethylnaphthalene isomers in supercritical carbon dioxide. These systems are binary mixtures under gas−solid equilibrium conditions. Carbon dioxide was treated as a single-site molecule, and aromatic compounds were treated as multisite molecules. For the aromatic compounds, a benzene ring, a methyl group, and a hydroxyl group were adopted as sites (groups). The Lennard-Jones (12−6) potential was used as the site−site potential, and the Lorentz−Berthelot mixing rules were adopted for unlike pair sites. A modified test particle method was adopted to calculate the residual chemical potentials of aromatic compounds in supercritical carbon dioxide based on the canonical (NVT) ensemble. The calculated solubilities were in good agreement with the experimental data by using common potential parameters determined. The solubilities of isomers can be quantitatively distinguished by the group contribut...