论文部分内容阅读
采用吉布斯系综蒙特卡罗方法 (GEMC)来研究二氧化碳-醋酸乙烯二元组分的汽-液相平衡性质。以Tra PPE-UA力场为原始模型,采用量子化学方法构建出适用于醋酸乙烯分子的特定力场。选择适合与Tra PPE-UA力场结合使用的Tra PPE-EH力场建立二氧化碳模型,采用NPT-GEMC方法计算二氧化碳-醋酸乙烯二组分体系的汽-液相平衡性质,所得模拟结果与实验值吻合较好。在313.15 K时,二氧化碳在醋酸乙烯中摩尔分数的模拟值与实验值的相对误差范围是3.8%~7.6%;在333.15 K时,相对误差范围是3.7%~11.3%;随着压力增加误差逐渐增大,接近混合物临界区域时误差最大。模拟结果表明构建的醋酸乙烯力场具有较高的模拟精度,可用于预测醋酸乙烯体系的汽-液相平衡性质。
The Gibbs Method Monte Carlo method (GEMC) was used to study the vapor-liquid equilibrium properties of carbon dioxide-vinyl acetate binary components. Using the Tra PPE-UA force field as the original model, a specific field for vinyl acetate molecules was constructed by quantum chemical method. Choosing a Tra PPE-EH force field suitable for use with the Tra PPE-UA force field, a carbon dioxide model was established and the vapor-liquid equilibrium properties of the two-component system of carbon dioxide-vinyl acetate were calculated by the NPT-GEMC method. The simulation results were compared with the experimental values Good agreement. At 313.15 K, the relative error between the simulated and the calculated carbon dioxide mole fractions in vinyl acetate was between 3.8% and 7.6%, at 333.15 K, the relative error ranged between 3.7% and 11.3%, and the error gradually increased with increasing pressure Increase, approaching the critical area of the mixture when the error. The simulation results show that the constructed vinyl acetate force field has high simulation accuracy and can be used to predict the vapor-liquid equilibrium of vinyl acetate system.