(360g) Computation of CO2 Solubility in Triglycerides Using Monte Carlo Simulations

The knowledge of CO₂ solubility in triglycerides is central to developing green separation processes for extraction of triglycerides from nonfood sources of biomass. In this presentation, we will discuss results from Gibbs ensemble Monte Carlo (GEMC) simulations to determine CO₂ solubility in different triglycerides. We have used transferrable potentials for phase equilibria (TraPPE) force field for modeling triglycerides and CO₂. CO₂ solubility is determined as a function of different chain length fatty acid esters, and the results are compared with experimental measurements. Furthermore, simulation trajectories are analyzed to understand the microstructure of the triglycerides-CO₂ solution.