Measurement, modelling and molecular dynamics analysis for isobaric vapour-liquid equilibria of binary or ternary system (diethylamine, ethyl acetate, triethylamine)

•Determine the VLE data of the unknown system; molecular dynamics analysis.•In our preliminary experiments, we found that ethyl acetate and triethylamine had the lowest azeotrope and it was difficult to obtain high-purity ethyl acetate from the reactive system.•When the liquid molar fraction of diethylamine is greater than 0.4687, the azeotrope of the ethyl acetate + triethylamine system can be eliminated.•The molecular dynamics method was used to analyze the reason why the azeotropic point disappeared. The results showed that the van der Waals effect and electrostatic effect around ethyl acetate after the addition of diethylamine were the main reasons for the disappearance of the azeotropic point of the ethyl acetate + triethylamine system.