Prediction of thermodynamic properties for industrially important polymerization systems using molecular simulations

In this project, we will attempt to predict the VLE data for pure component monomers and their mixtures with different reactants/products at the operating conditions of the process equipment. This data, necessary for the design and optimization of process equipment, is generally not available or only very limited data is available in literature. We are presently focusing our research on the polyethylene polymerization system.