A multi-scale simulation of vinyl acetate systems applied in the
industrial gas separation column
Abstract
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 parameters fitting method. The binary
interaction parameters of UNIQUAC thermodynamic models with Henry’s law
were determined by fitting the equilibrium data, 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 developed a new way from microscopic GEMC simulations
to macro process modeling for the system without VLE experiment data.