二氧化碳在直链烷烃中溶解度的理论计算

运用Pierotti定标粒子理论计算了CO2在直链烷烃中的溶解度．其中硬球相互作用采用Masterton-Lee方程计算．软球互相作用的计算考虑了液体内部的近程有序现象，采用了胡英的径向分布函数模型．假定中心分子周围存在着规则排列的第一配位圈，圈外为随机混合，并以第一配位圈半径为唯一可调参数，拟合出半径参数与烷烃碳原子数的关联式．在此基础上理论计算结果与实验数据取得较好一致。

The Theoretical Calculation on the Solubility of Carbon Dioxide in Normal Paraffin Hydrocarbon

The solubility of carbon dioxide in normal paraffin hydrocarbon was calculated by means of Pierotti's scaled particle theory. The term of hard sphere interaction was calculated by Masterton-Lee's equation. The term of soft sphere interaction was calculated by Hu Ying's radial distribution function model, in which the first corrdination circle around central molecule was thought to be in order, and out of the circle to be random. In this paper, the radius of the first coordination circle was taken as the only adjustable moleclar parameter, and the relationship of it with the carbon atomic numer of normal paraffin hydrocarbon was obtained by using smoothing the experimental points. Based on above relationship the solubilities resulting from theoretical calculation were in good agreement with the experimental data.