Gas-Liquid Chromatography Column Selection By Molecular Simulation

Gas-liquid chromatography is widely used for separation based on the variance in free energy of transfer for solutes. In this work, configurational-bias Monte Carlo simulations in the Gibbs ensemble are performed to predict the retention indices of solute molecules. Results can be applied to aid the selection of suitable stationary phases for the separation of gases or alkane isomers using gas-liquid chromatography. Structural analysis can provide additional insight into the mechanism of the separation. Moreover, the retention indices can serve as a stringent validation for the force field used in this study.