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采用Gibbs系综蒙特卡罗模拟方法,将TraPPE联合原子力场中缺少的参数补齐。通过设置恰当的模拟参数,首先模拟计算了碳酸二甲酯纯物质的液相密度。结论表明,碳酸二甲酯纯组分的液相密度模拟值与文献数据随着温度的变化有着相同的变化趋势,相对偏差为0.10%~0.55%。在此基础之上,将TraPPE联合力场与DREIDING力场联合使用,进一步计算了CO在碳酸二甲酯中的溶解度,将模拟结果与文献数据进行了对比,相对偏差为3.20%~10.15%。模拟结论表明,改写的力场对CO在碳酸二甲酯中溶解度的模拟具有较高的模拟精确度,为采用分子模拟方法检验和预测CO和碳酸二甲酯二元体系的气液相平衡数据提供了一定的理论基础。
The Gibbs ensemble Monte Carlo simulation method is used to fill the missing parameters in the TraPPE joint atomic force field. By setting the proper simulation parameters, the liquid density of dimethyl carbonate (DMC) pure substance was simulated first. The results show that the simulation values of the liquid phase density of the pure components of dimethyl carbonate have the same trend with the literature data as the temperature changes, and the relative deviation is 0.10% -0.55%. On this basis, the combined use of the TraPPE force field and DREIDING force field to further calculate the solubility of CO in dimethyl carbonate, the simulation results and literature data were compared with a relative deviation of 3.20% to 10.15%. The simulation results show that the rewritten force field has higher simulation accuracy for the simulation of CO solubility in dimethyl carbonate. In order to test and predict the gas-liquid equilibrium data of CO and dimethyl carbonate binary system by molecular simulation method Provide a certain theoretical basis.