摘要
为了研究协溶剂对固体在超临界CO2中溶解度增强作用。本文利用PR状态方程,采用拟合两个可调参数(K12和l12)的方法,对酸、芳烃、稠环芳烃、酚、药物和染料六类共27种固体溶质在超临界CO2中的溶解度进行丁关联计算,计算值与实验值的最大平均偏差为9.93％;对超临界CO2／固体／协溶剂三元体系,提出一种直接采用三元系统实验数据拟合3个可调参数(K12,k13,k23)的方法,与Foster和Ting提出的方法相比,计算精度可以大大提高,关联计算的最大平均偏差为4.21％.此外,还提出了一种采用平均可调参数对溶解度进行预测的方法,并对胆固醇和1,4-萘醌的在超临界CO-2中的溶解度进行了成功预测。
The accurate solubility of solids in supercritical fluid （SCF） is a key to design process equipment and select operating conditions for many advanced SCF processes. However, the solubility of many compounds with heavy molecular weight and strong polar in non-polar SCF is very low, which will limit the application of SCF processes. Fortunately, the solubility of solids in SCF can be increased remarkably by adding small amounts of cosolvent into the SCF. The effects of cosolvents on solubility enhancement for solids in supercritical CO2 are investigated in this paper. For supercritical CO2-solid binary systems, the solubility of 27 solids covering with 6 categories such as acids, aromatic hydrocarbons, polycyclic aromatic hydrocarbons, phenols, drugs and dyes in supercritical CO2 is correlated and calculated with two adjustable parameters with PR equation of state. The largest AARD （average absolute relative derivation） of calculating results from experimental ones is 9.93 %. For supercritical CO2-solute-cosolvent ternary systems, a method is proposed to fit three adjustable parameters directly with the experimental data of the ternary system, and the calculation accuracy is improved greatly comparing with the methods proposed by Foster and Ting, for the largest AARD being 4.21%. In addition, a solubility prediction method with average adjustable parameters is presented, and the solubility of cholesterol and 1, 4-Napthoquinione is predicted successfully by this method.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第6期831-837,共7页
Computers and Applied Chemistry
基金
国家自然科学基金(No.30400571)
辽宁省自然科学基金(No.20032123).~~
关键词
溶解度
协溶剂
超临界CO2
固体
超临界流体过程
solubility, cosolvent, supercritical carbon dioxide, solid, supercritical fluid process
