KMC Study on Byproduct Formation in the Process of Acetylene to Vinyl Acetate

Abstract

The reaction network of benzene as a byproduct in the production of vinyl acetate from the acetylene process was further improved by density functional theory (DFT). The mechanism of the byproduct acetaldehyde as a competitive reaction was also systematically studied by DFT. Kinetic Monte Carlo (KMC) was used to further study the main reaction and various side reactions in the process of producing vinyl acetate from acetylene. The effects of temperature, pressure, and molar ratio of acetylene/ acetic acid on the reaction process were investigated. Under the process conditions of 453 K, low pressure, and low molar ratio of acetylene/acetic acid in the range of 2−2.6, the formation of byproduct benzene is inhibited.

A multiscale simulation on the formation mechanism of crotonaldehyde and the influence of operating parameters on the process during the production of vinyl acetate from acetylene

“…By the DFT method, Zhang 16 obtained the formation pathway of acetaldehyde in the acetylene process to vinyl acetate. Two molecules of acetaldehyde can further react to obtain crotonaldehyde and water.…”

“…3.3.1 Chemical reaction dynamics. Based on this study and previous work, [16][17][18] we obtained the kinetic data of the main product (vinyl acetate), the by-products obtained from the surface catalytic reaction (benzene, vinylacetylene, acetaldehyde, and crotonaldehyde), and the homogeneous reaction process of acetylene gas. Kinetic models of elementary reactions are shown in the ESI.…”

“…Experimental and theoretical approaches have been used to study the reaction mechanism of vinyl acetate. [16][17][18][19] However, the reaction process of acetylene with acetic acid cannot be completely described. The mechanism of the formation of crotonaldehyde, one of the main by-products, has not been elucidated.…”