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

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

Authors 

Howlader, M. - Presenter, Mississippi State University
Rai, N. - Presenter, Mississippi State University
French, W. T. - Presenter, Mississippi State University

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 COsolubility 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-COsolution.

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