DMF的力场构建及乙腈-甲醇-DMF三元体系的汽液相平衡模拟

发布时间：2018-05-27 09:05

本文选题：N + N-二甲基甲酰胺　；参考：《化工学报》2017年02期

【摘要】：采用量子化学和Gibbs系综Monte Carlo模拟相结合的方法,对Tra PPE-UA力场中缺失的N,N-二甲基甲酰胺(DMF)力场参数进行了补充,为含DMF多元体系的汽液相平衡模拟奠定了基础。采用新构建的力场参数,在NVT-Gibbs系综中计算了DMF的汽液相平衡性质,结果表明该力场能准确计算出DMF的饱和液相密度、蒸气压、沸点、临界值和蒸发焓。在NPT-Gibbs系综中,采用Tra PPE-UA力场分别计算了乙腈-甲醇、DMF-甲醇、DMF-乙腈二元混合物的汽液相平衡性质,并与实验值进行了比较。模拟结果与实验值较为吻合,验证了力场模型的可靠性。最后在NPT-Gibbs系综中采用Tra PPE-UA力场对乙腈-甲醇-DMF三元体系的汽液相平衡数据进行了预测,为设计和优化乙腈和甲醇的萃取分离过程提供了基础数据。
[Abstract]:Using the method of quantum chemistry and Gibbs ensemble Monte Carlo simulation, the missing force field parameters of N- N- dimethylformamide (Tra PPE-UA) in the Tra PPE-UA force field were supplemented, which laid a foundation for the simulation of vapor-liquid equilibrium with DMF multicomponent system. Using the newly constructed force field parameters, the vapor-liquid equilibrium properties of DMF are calculated in NVT-Gibbs ensemble. The results show that the saturated liquid phase density, vapor pressure, boiling point, critical value and enthalpy of evaporation of DMF can be accurately calculated by this force field. In the NPT-Gibbs ensemble, the vapor-liquid equilibrium properties of the binary mixture of acetonitrile-methanol-DMF-acetonitrile were calculated by using the Tra PPE-UA force field, and the results were compared with the experimental values. The simulation results are in good agreement with the experimental data, which verifies the reliability of the force field model. Finally, the vapor-liquid equilibrium data of acetonitrile-methanol-DMF ternary system were predicted by using Tra PPE-UA force field in NPT-Gibbs ensemble, which provided the basic data for designing and optimizing the extraction and separation process of acetonitrile and methanol.
【作者单位】：化学工程联合国家重点实验室天津大学化工学院;
【基金】：国家科技支撑计划项目(2007BAB24B05)~~
【分类号】：O642.42

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