Molecular simulation of ethylene-expanded methanol: Phase behavior, structure, and transport properties

Abstract Ethylene is an important industrial feedstock for the generation of commodity chemicals and is increasingly abundant as a by-product of natural gas production. In some cases, the reaction of ethylene can be enhanced by using it to create a gas-expanded liquid with the co-reactants dissolved in an organic solvent. Here, we present a molecular simulation study of the phase behavior, structure, and transport properties of mixtures of ethylene and methanol, in which the ethylene mole fraction is controlled by changing the pressure. For this ethylene-expanded methanol system, we report phase equilibria, volume expansion, liquid structure, translational diffusion constants, and rotational correlation times. The simulation results show excellent agreement with experimental values, where available, and the ethylene and methanol models show promise for use in further studies on related systems.