433147 Computation of CO2 Solubility in Triglycerides Using Monte Carlo Simulations

Tuesday, November 10, 2015: 2:30 PM
255B (Salt Palace Convention Center)
Md Howlader, Dave C. Swalm School of Chemical Engineering, Mississippi State University, Starkville, MS, Neeraj Rai, Center for Advanced Vehicular Systems, Mississippi State University, Starkville, MS; Chemical Engineering, Mississippi State University, Mississippi State, MS and W. Todd French, Dave C. Swalm School of Chemical Engineering, Mississippi State University, Mississippi State, MS

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.

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See more of this Session: Molecular Simulation and Modeling of Complex Molecules II
See more of this Group/Topical: Engineering Sciences and Fundamentals