模型分子-基团贡献法计算石油馏分化学

CALCULATION OF CHEMICAL EXERGY OF PETROLEUM DISTILLATES BY MODEL MOLECULE AND GROUP CONTRIBUTION METHOD

提出石油馏分化学的严格计算方法。通过以正构模型分子模拟石油馏分组成的方法计算了轻质及中质石油馏分的化学。考察了异构烷烃及多环环烷烃、多环芳烃的存在对计算精度的影响，并以实验数据检验了本法的可靠性。研究表明，用本文提出的方法计算直馏石油馏分化学，计算误差小于2％，可以满足需要。

A normal molecule method was suggested for calculation of chemical exergy of petroleum distllates. That is: the composition of a petroleum distillate was represented by a mixture of normal paraffin, normal alkyl cyclopentane and normal alkyl benzene,the chemical exergy was then calculated from the Gibbs energy of formation of these model molecules which could be either found in the literature or estimated with group contribution method.After considering the effects of di-ring, para-ring containing molecules and isoparaffins, the exergy calculated was proved to have an error of less than 2%.