Interactions between pyrazole derived enantiomers and Chiralcel OJ: Prediction of enantiomer absolute configurations and elution order by molecular dynamics simulations

•The interactions between chiral pyrazole derivative and CSP studied using MD simulations.•The solvent and temperature effect was systematically studied.•The (R)- isomer of pyrazole derivative was eluted first followed by the (S)- isomer in polar solvents.•The elution order of a pair of enantiomers of the pyrazole derivative was inversed in non-polar n-hexane or vacuum.