有机化合物在超临界流体中溶解度的模拟计算

SIMULATING CALCULATION OF ORGANIC COMPOUNDS SOLUBILITY IN SUPERCRITICAL FLUIDS

为了预测有机化合物在超临界流体中的溶解度数据,以Peng-Robinson状态方程为模型,开发了一个用于计算含超临界流体相的气-液相平衡计算程序.对于已经发表的丙烷+辛烷、氢气+正己烷、SC-CO2+柠檬精油、SC-CO2+α-蒎烯、SC-CO2+葑酮等5个二元体系共计168个实验数据,用上述程序进行了检验计算,温度范围为310～377 K,压力范围为2～12 MPa.计算结果表明,选用适当的混合规则,只考虑一个二元相互作用参数就可以获得满意的计算精度:对于丙烷+辛烷系统,液相组成的计算误差最大为3.83%,气相组成最大误差0.29%;CO2+柠檬精油系统,平均相对误差值为2.71%;CO2+α-蒎烯系统,平均相对误差值为1.18%;CO2+葑酮系统,平均相对误差值为1.69%.该程序可以为超临界流体过程开发和设计提供基础数据.

To predict the solubility data of organic compounds in supercritical fluids, taking Peng-Robinson state equation as model, the computer program is developed to calculate the V-L phase balance covering the supercritical fluids phase. The 168 experimental data from 5 binary systems including C 3H8 + C8H18, H2+n-C 10 H22, SCCO2 + limonene, SCCO2 + α-pinene, and SCCO2 + fenchone published in literatures are examined with the above-mentioned program under 310-377 K of the temperature range and 2-12 MPa. of the pressure range. The results show the satisfactory calculating accuracy can be obtained considering only one binary interactive parameter with proper mixing rule. As for C3H8 + C 8H18 system, the maximum calculating error is 3.83% for the liquid phase composition, and 0.29% for the gas phase composition; As for SCCO2 + limonene, the average relative error is 2.71%; As for SCCO2 + α-pinene, the average relative error is 1.18%; As for SCCO2 + fenchone, the average relative error is 1.69%. The program can be used to provide the basic data for the development and design of the supercritical fluids process.