Molecular dynamics simulation of separation mechanisms in bonded phase liquid chromatography

This work is based on a model developed to understand and predict the retention behavior of test mixture in bonded phase liquid chromatography (BPCL). The procedure employs molecular dynamic techniques to execute the real time simulation on two major high performance liquid chromatography (HPLC): (a) a separated compound of 4-nitrophen, nitrobenzene, 1,4-dinitrobenzene and methyl benzoate eluted on C-8 bonded stationary phase by methanol/water 50:50 and tetrahydrofuran/water 25:75 mobile phase solvents, and (b) a separated compound of benzyl alcohol, 2-phenoxyethanol, 4-methoxybenzaldehyde and methyl phenyl ether eluted on C-8 and -CN bonded stationary phase by acetonitrile/water 50:50 mobile phase solvent. A set of parameters obtained from the DREIDING 2.21 force field is assigned to each of our models. The interaction can be measured. Our simulation results coincide with experiments on selectivity of mobile phase solvents and retention time of test mixture. (C) 2002 Elsevier Science B.V. All rights reserved.