(321aw) Phase Equilibria for Bio-Derived Chemicals

Phase equilibria information, particularly vapor-liquid equilibrium (VLE) is critical for reliable reactive distillation process design. Experimental data are essential, but also important is a reliable method to estimate vapor pressure of bio-derived chemicals. A P-x-y apparatus has been developed to collect binary data for the multicomponent systems involved in the reactive distillation of ethyl lactate, triethyl citrate, and diethyl succinate. We model multicomponent data collected from a T-x-y apparatus including oligomers of lactic acid and ethyl lactates. A second goal of this work is to extend the Step Potential Equilibria and Dynamics (SPEAD) molecular dynamics method for vapor pressure prediction of bio-derived compounds. Alpha hydroxy ester and cyclic ether groups are parametized. SPEAD predictions are compared to selected vapor pressure data.