Force field construction for DMF and vapor-liquid phase equilibrium simulation of acetonitrile-methanol-DMF

ZHANG Qi; CHEN Wenqi; ZENG Aiwu

doi:10.11949/j.issn.0438-1157.20161256

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Force field construction for DMF and vapor-liquid phase equilibrium simulation of acetonitrile-methanol-DMF

更新时间：2025-12-10

- Force field construction for DMF and vapor-liquid phase equilibrium simulation of acetonitrile-methanol-DMF
- CIESC Journal Issue 2, Pages: 567-574(2017)
- 作者机构：
  
  化学工程联合国家重点实验室, 天津大学化工学院,天津,300072
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20161256
  CLC： 642.4+2
- Online First：05 February 2017，
  
  Published：05 February 2017
- 稿件说明：
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ZHANG Qi, CHEN Wenqi, ZENG Aiwu. Force field construction for DMF and vapor-liquid phase equilibrium simulation of acetonitrile-methanol-DMF[J]. CIESC Journal, 2017, (2): 567-574.
DOI：

ZHANG Qi, CHEN Wenqi, ZENG Aiwu. Force field construction for DMF and vapor-liquid phase equilibrium simulation of acetonitrile-methanol-DMF[J]. CIESC Journal, 2017, (2): 567-574. DOI： 10.11949/j.issn.0438-1157.20161256.

摘要

采用量子化学和Gibbs系综Monte Carlo模拟相结合的方法，对TraPPE-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TraPPE-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TraPPE-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

An extensional TraPPE-UA force field for N

N-dimethyl-formamide(DMF) was developed by combination of the quantum chemistry calculation and Gibbs ensemble Monte Carlo simulation

which lays the foundation for the simulation of vapor-liquid phase equilibrium with DMF. First of all

the vapor-liquid phase equilibrium for DMF was calculated in the NVT-Gibbs ensemble by using this new force filed. The results show that the new force field can be used to accurately calculate the saturated liquid densities

vapor pressures

normal boiling point

critical point and heats of vaporization of DMF. Secondly

the vapor-liquid equilibrium for binary mixtures of acetonitrile-methanol

DMF-methanol

DMF-acetonitrile were computed in the NPT-Gibbs ensemble by adopting the TraPPE-UA force field. These simulation results were in good agreement with the experimental data

which validated the reliability of this model. Finally

the vapor-liquid equilibrium data of ternary mixture of acetonitrile-methanol-DMF were predicted in the NPT-Gibbs ensemble

which can provide basic data for design and optimization of the separation process of acetonitrile and methanol.

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