Gibbs ensemble Monte Carlo simulation using an optimized potential model: pure acetic acid and a mixture of it with ethylene.
Gibbs ensemble Monte Carlo simulation with configurational bias was employed to study the vapor-liquid equilibrium (VLE) for pure acetic acid and for a mixture of acetic acid and ethylene. An improved united-atom force field for acetic acid based on a Lennard-Jones functional form was proposed. The Lennard-Jones well depth and size parameters for the carboxyl oxygen and hydroxyl oxygen were determined by fitting the interaction energies of acetic acid dimers to the Lennard-Jones potential function. Four different acetic acid dimers and the proportions of them were considered when the force field was optimized. It was found that the new optimized force field provides a reasonable description of the vapor-liquid phase equilibrium for pure acetic acid and for the mixture of acetic acid and ethylene. Accurate values were obtained for the saturated liquid density of the pure compound (average deviation: 0.84 %) and for the critical points. The new optimized force field demonstrated greater accuracy and reliability in calculations of the solubility of the mixture of acetic acid and ethylene as compared with the results obtained with the original TraPPE-UA force field.
Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tianjin University, Tianjin, 300072, China.|Collaborative Innovation Center of Chemical Science and Engineering, Tianjin University, Tianjin, 300072, China.
Minhua
M
Zhang
Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tianjin University, Tianjin, 300072, China.|Collaborative Innovation Center of Chemical Science and Engineering, Tianjin University, Tianjin, 300072, China.
Lihang
L
Chen
Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tianjin University, Tianjin, 300072, China.|Collaborative Innovation Center of Chemical Science and Engineering, Tianjin University, Tianjin, 300072, China.
Huaming
H
Yang
Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tianjin University, Tianjin, 300072, China.
Xijiang
X
Sha
Key Laboratory for Green Chemical Technology of Ministry of Education, R&D Center for Petrochemical Technology, Tianjin University, Tianjin, 300072, China. majing0027@tju.edu.cn.|Collaborative Innovation Center of Chemical Science and Engineering, Tianjin University, Tianjin, 300072, China. majing0027@tju.edu.cn.
Jing
J
Ma
Acetic acid; Ethylene; Force field; Gibbs ensemble; Molecular simulation; Vapor–liquid equilibrium