Molecular Simulation of Multicomponent Reaction and Phase Equilibria in MTBE Ternayr System

摘要

Reaction and phase equilibria in the isobutene + methanol + MTBE ternary system were studied using the reaction-ensemble Monte Carlo (REMC) simulation method. The S)'stem was modeled at the molecular level by an OPLS force field. No adjustable binal)'cross-interaction parame,ersor mixture data ofany kind were used in the simula- tion model, ilnd only vapor-pl'essure data for the pure components was required as input. The REMCmethod alsoconJPutes excess internal energies and molar volumes as a biproduct of the simulations. Both the nonreacting and reacting ternary S)'stems were considered over the temperature range of practical interest at 5 bar. Results are com- pared with the calculations using twq conventional thermodynamic approaches: the Wilson andUNIFAC free-enelRY models for the liquid phase. together with a truncated virial equation of state for the gas phase in both cases. Computer simulation results were similar to those of the thel':'Jodynamic approaches, and they are alguably more accurate.