Vapor Liquid Equilibria for Acetic Acid–Acetaldehyde–Crotonaldehyde System: Gibbs Ensemble Molecular Simulation for Pure Components and Binary Systems and NRTL Model Prediction for Ternary System,Industrial & Engineering Chemistry Research

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Vapor Liquid Equilibria for Acetic Acid–Acetaldehyde–Crotonaldehyde System: Gibbs Ensemble Molecular Simulation for Pure Components and Binary Systems and NRTL Model Prediction for Ternary System
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2018-01-30 00:00:00 , DOI: 10.1021/acs.iecr.7b04688
Minhua Zhang _{1,

2} , Lihang Chen _{1,

2} , Huaming Yang _{1,

2} , Jing Ma _{1,

2}

Affiliation

The vapor–liquid equilibrium (VLE) for the system acetic acid, acetaldehyde, and crotonaldehyde was investigated by combining the Gibbs ensemble Monte Carlo (GEMC) method and activity coefficient models prediction. The VLE of above pure components and their binary systems were first studied using GEMC method. Based on the strong association characteristics of acetic acid, the revised TraPPE-UA-D force field was developed with quantum chemistry methods for the VLE calculation of the acetic acid system. The original and mixed TraPPE-UA force field was introduced for the VLE calculation of the acetaldehyde and crotonaldehyde system, respectively. The results showed that the predictions agreed fairly well with the average relative deviations of the saturated densities smaller than 4.60%. Moreover, the binary VLE diagram was calculated using the above force fields. The simulation results of the mole composition were in good agreement with the experimental values, which verified the high simulation accuracy of the adopted force fields. On this basis, the VLE of the ternary system was predicted with the NRTL (nonrandom two-liquid) and NRTL-HOC (Hayden–O’Connell) models, and binary interaction parameters of the models were obtained by fitting the VLE simulation results of the above binary systems. The simulation results were in accordance with the predictions obtained by the parameters from the Aspen data source. This work also provided a new and feasible way to obtain the VLE values of mixtures.

中文翻译：

乙酸-乙醛-巴豆醛体系的汽液平衡：纯组分和二元体系的Gibbs集成分子模拟和三元体系的NRTL模型预测

结合吉布斯整体蒙特卡洛（GEMC）方法和活度系数模型预测，研究了系统乙酸，乙醛和巴豆醛的气液平衡（VLE）。首先使用GEMC方法研究了上述纯组分的VLE及其二元体系。基于乙酸的强缔合特性，利用量子化学方法开发了修正的TraPPE-UA-D力场，用于乙酸体系的VLE计算。引入了原始和混合的TraPPE-UA力场，分别用于乙醛和巴豆醛体系的VLE计算。结果表明，该预测与饱和密度的平均相对偏差小于4.60％相当吻合。而且，使用以上力场计算了二进制VLE图。摩尔组成的仿真结果与实验值吻合良好，证明了所采用力场的高仿真精度。在此基础上，利用NRTL（非随机两液）模型和NRTL-HOC（Hayden-O'Connell）模型对三元体系的VLE进行了预测，并通过拟合VLE的VLE模拟结果获得了模型的二元相互作用参数。以上二进制系统。仿真结果与通过Aspen数据源的参数获得的预测一致。这项工作还为获得混合物的VLE值提供了一种新的可行方法。验证了所采用力场的高仿真精度。在此基础上，利用NRTL（非随机两液）模型和NRTL-HOC（Hayden-O'Connell）模型对三元体系的VLE进行了预测，并通过拟合VLE的VLE模拟结果获得了模型的二元相互作用参数。以上二进制系统。仿真结果与通过Aspen数据源的参数获得的预测一致。这项工作还为获得混合物的VLE值提供了一种新的可行方法。验证了所采用力场的高仿真精度。在此基础上，利用NRTL（非随机两液）模型和NRTL-HOC（Hayden-O'Connell）模型对三元体系的VLE进行了预测，并通过拟合VLE的VLE模拟结果获得了模型的二元相互作用参数。以上二进制系统。仿真结果与通过Aspen数据源的参数获得的预测一致。这项工作还为获得混合物的VLE值提供了一种新的可行方法。仿真结果与通过Aspen数据源的参数获得的预测一致。这项工作还为获得混合物的VLE值提供了一种新的可行方法。仿真结果与通过Aspen数据源的参数获得的预测一致。这项工作还为获得混合物的VLE值提供了一种新的可行方法。

更新日期：2018-01-31

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