Computer simulation for the study of the liquid chromatographic separation of explosive molecules

The application of high performance liquid chromatography (HPLC) to separate explosive chemicals was investigated by molecular dynamics (MD) simulations. The explosive ingredients including NG, RDX, HMX and TNT were assigned as solutes, while methanol (CH3OH) and acetonitrile (CH3CN) were assigned as solvents in the solution system. The polymeric-molecular siloxanes (SiC8) and poly-1,2-methylenedioxy-4-propenyl benzene (PISAF) compounds were treated as stationary phase in the simulation. The simulation results showed that the different species of explosive ingredients were separated successfully in the solutions by each of the constructed stationary phase of SiC8 and PISAF after a total simulation time of 12.0 ps approximately, which were consistent with the experimental analysis of HPLC spectra. The origin for the separation was found due to the electrostatic interactions between polymer and explosives. •The PISAF polymer has more effect to influence the torsion angle of those explosive molecules (NG, RDX, TNT and HMX) than the siloxane had. It supported the experiment that the PISAF polymer was a good material for separated explosive molecules.•It studied and analyzed the torsion angle of function group on these explosive molecules for finding the reason. The torsion angles were larger and more frequency, the lower through probability that the explosive molecules flowed past.•Molecular dynamics simulation has been adopted for separation of explosive molecules in this work.