Multiscale Simulation of Vinyl Acetate Systems Applied in the Industrial Gas Separation Column

In this work, we focus on the separation of the key component vinyl acetate (VAc) and the light components acetylene (C2H2), carbon dioxide (CO2), and acetaldehyde (CH3CHO) in the VAc synthesis process. The vapor–liquid phase equilibrium (VLE) data were calculated for the binary systems C2H2-VAc, CO2-VAc, and CH3CHO-VAc with Gibbs Ensemble Monte Carlo (GEMC) simulation in which the force field parameters were obtained by the quantum chemistry and parameter fitting method. By fitting the equilibrium data, the binary interaction parameters of UNIQUAC thermodynamic models with Henry's law were determined and applied for the process modeling of the industrial gas separation column. The consistency between the calculation results and the industrial installation data confirmed the accuracy of the fitted thermodynamic model. This work provided a new way, using microscopic GEMC simulations and macro process modeling, for developing a system without VLE experiment data.