Vapor-liquid equilibrium simulation for crotonaldehyde and its mixture with ethanal

YANG Huaming; ZHANG Minhua; MA Jing

doi:10.11949/j.issn.0438-1157.20141624

您当前的位置：

首页 >

文章列表页 >

Vapor-liquid equilibrium simulation for crotonaldehyde and its mixture with ethanal

更新时间：2025-12-10

- Vapor-liquid equilibrium simulation for crotonaldehyde and its mixture with ethanal
- CIESC Journal Issue 5, Pages: 1627-1632(2015)
- 作者机构：
  
  1. 天津大学石油化工技术开发中心, 绿色合成与转化教育部重点实验室,天津,300072
  2. 天津化学化工协同创新中心,天津,300072
- 作者简介：
- 基金信息：
  
  supported by the National Natural Science Foundation of China (21406156).
- DOI：10.11949/j.issn.0438-1157.20141624
  CLC： 642.4+2
- Online First：05 May 2015，
  
  Published：05 May 2015
- 稿件说明：
移动端阅览
YANG Huaming, ZHANG Minhua, MA Jing. Vapor-liquid equilibrium simulation for crotonaldehyde and its mixture with ethanal[J]. CIESC Journal, 2015, (5): 1627-1632.
DOI：

YANG Huaming, ZHANG Minhua, MA Jing. Vapor-liquid equilibrium simulation for crotonaldehyde and its mixture with ethanal[J]. CIESC Journal, 2015, (5): 1627-1632. DOI： 10.11949/j.issn.0438-1157.20141624.

摘要

采用Gibbs系综Monte Carlo方法

对TraPPE-UA力场中缺失的烯醛类力场参数进行了补充和验证

为模拟含烯醛体系汽液相平衡奠定基础。分别使用B3LYP 6-311G (d

p)和MP2 6-31G (d

p)方法计算了丁烯醛分子中缺失的键参数、二面角扭转项参数。采用构建的丁烯醛分子的TraPPE-UA力场参数

分别计算了丁烯醛纯组分、丁烯醛与乙醛二元体系的汽液相平衡数据

并将模拟结果与实验值进行比较。丁烯醛纯物质模拟结果与实验数据相比液相密度偏差为0.28%～1.23%

模拟结果表明构建的TraPPE-UA力场对丁烯醛分子具有较高的模拟精度。丁烯醛与乙醛二元体系的模拟结果与实验数据相比最小误差为0.13%

但随着温度上升有增大趋势

最大误差为7.44%。

Abstract

Gibbs ensemble Monte Carlo method with TraPPE-UA force field was used to study the vapor-liquid phase equilibrium of systems containing crotonaldehyde. To lay the foundation for the vapor-liquid phase equilibrium simulation

quantum chemistry calculations with B3LYP 6-311G (d

p) and MP2 6-31G (d

p) basis sets were firstly performed to obtain the lacking bond parameters and torsional parameters for crotonaldehyde molecular. Based on these parameters

a new TraPPE-UA force field was developed. Vapor-liquid phase equilibrium data of pure crotonaldehyde and its mixture with ethanal were calculated using the new force field and compared with experiment data. The saturated liquid densities of pure crotonaldehyde predicted by the new force field were in close agreement with experimental results

with deviations from 0.28% to 1.23%. This demonstrated that the new TraPPE-UA force field manifested high simulation precision for crotonaldehyde. For the binary system consisting of crotonaldehyde and ethanal

the deviation between simulations and experiments increased with rising temperature

and the minimum and maximum values were 0.13% and 7.44%

respectively.

关键词

Keywords

references

Views

345

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

ANN-GA integrated framework for intelligent screening of ORC mixture working fluids and performance optimization

Multi-temperature phase equilibria of quaternary system NH4+, Mg2+, Ca2+// SO42- - H2O and its application

Bayesian optimization method for distillation process considering constraint information

Multi-channel CNN predicts the adsorption performance of MOFs for C3F6/C3F8

Evaluating large language models for prediction of pulsed column extraction process for spent fuel reprocessing

Related Author

LI Ling

ZHANG Yu

LIU Linlin

WANG Chao

DU Jian

WU Changhao

CHEN Ke

YU Xudong

Related Institution

Institute of Chemical Process Systems Engineering, School of Chemical Engineering, Dalian University of Technology

School of Control Sciences and Engineering, Dalian University of Technology

College of Materials and Chemistry Chemical Engineering, Chengdu University of Technology

Tianfu Yongxing Laboratory

School of Chemical Engineering and Technology, Tianjin University

⁰