Journal of Energetic Materials

Molecular dynamics simulation is an efficient method for studying polymer systems that has found a special place in high-energy materials and binders today. In molecular dynamics simulation, it is possible to work with high-energy materials with less risk by reducing time and cost and increasing safety. In this study, the compatibility of two hydroxyl-terminated polycaprolactone ether including HTCE1 (PCL-PEG-PCL) and HTCE2 (PCL-PTHF-PCL) based on polyethylene glycol, polytetrahydrofuran and polycaprolactone with nitrate ester plasticizers including 1,2,4-butanetriol trinitrate (BTTN), trimethylolethane trinitrate (TMETN) and triethylene glycol dinitrate (TEGDN) based on NPT set and CompassIII forcefield was simulated at a temperature of 298 degrees Kelvin and a pressure of one atmosphere, and the binding energy, radial distribution function,  and mechanical properties were calculated. The highest binding energy (25 kcal/mol) was observed in the HTCE1/BTTN mixture, and the results of the intermolecular radial distribution function show the compatibility of the mixture, and no decrease in intensity was observed in the diagram.. On the other hand, a significant improvement in the flexibility of this mixture was observed, which was accompanied by the lowest value of Poisson's ratio (0.2 GPa)..  The calculation results have acceptable accuracy with an error of less than 5%. Molecular dynamics simulation showed that the HTCE1 copolymer (PCL-PEG-PCL) is a suitable option for use in BTTN-containing propellants.