乙烯-醋酸乙烯酯体系的汽液相平衡分子模拟  

Vapor-liquid equilibrium of ethylene and vinyl acetate by molecular simulation

作　　者：董秀芹[1] 姚玲[1] 张敏华[1] 

机构地区：[1]天津大学石油化工技术开发中心,绿色合成与转化教育部重点实验室,天津300072

出　　处：《计算机与应用化学》2013年第6期625-628,共4页Computers and Applied Chemistry

摘　　要：本文采用分子模拟手段对乙烯-醋酸乙烯酯体系的汽液相平衡性质进行了研究。首先,采用量化模拟方法分析了醋酸乙烯酯分子的电子特性,揭示其相互作用特点,并采用格点取样法模拟计算了醋酸乙烯酯分子对构型的分子间相互作用能,拟合了CHo=c(sp^2)原子基团的非键作用项参数;其次采用GEMC方法,在T=303.15 K,P=310 kPa、724 kPa、1138 kPa条件下对乙烯-醋酸乙烯酯二元混合物体系的汽液相平衡性质进行了模拟考察。模拟值与文献值相对偏差较小,说明采用修正后的力场可以较好地描述醋酸乙烯酯体系的汽液相平衡性质。Vapor-liquid equilibrium of ethylene and vinyl acetate was computed by molecular simulation. Firstly, quantum chemistry method was used to study the electronic features of vinyl acetate, and the result showed the character of interaction between pair of vinyl acetate. Grid sampling method was used to simulate the interaction energy between pair of vinyl acetate, and the results were fitted to potential energy curve for non-bond interaction parameters of atom CHo=c（sp2）. And then vapor-liquid equilibrium data of ethylene and vinyl acetate system was simulated by GEMC method under the temperature of 303.15 K and the pressure of 310 kPa, 724 kPa and 1138 kPa. The simulated result was compared to the value from literature to test the veracity of force field.

关 键 词：分子模拟 GEMC 分子力场 醋酸乙烯酯 汽液相平衡 

分 类 号：O641.3[理学—物理化学] O642.42[理学—化学]