A combination of DFT and kMC to solve two engineering problems in the production of vinyl acetate
Xinyue Guan, Yingzhe Yu, Minhua Zhang
Topics & Concepts
Vinyl acetateAcetic acidEthylene-vinyl acetateChemical reaction engineeringPolyvinyl acetateChemistryCatalysisEthyleneReaction rateButyl acetateThermodynamicsChemical engineeringMaterials scienceOrganic chemistryPhysicsCopolymerEngineeringSolventPolymerCatalysis and Oxidation ReactionsPhase Equilibria and ThermodynamicsCarbon Dioxide Capture Technologies