Theoretical Simulations on Physicochemical Performance of Novel High-energy BHDBT-based Propellants

Based on Energy Calculation Star program and molecular dynamic method, three designed 2,3-bis(hydroxymethyl)-2,3-dinitro-1,4-butanediol tetranitrate-based (BHDBT) propellants are firstly reported and their physicochemical performance are investigated. Results suggest that compared with HMX-based and CL-20-based propellants, the specific impulses of all BHDBT-based propellants surpass or approximate 280 s, which indicates the latter have the potential to be high-energy propellants. The diffusion coefficient of plasticizers in BHDBT-based propellant decrease as the temperature reduces, and reduce in the order: Bu-NENA > TMETN > BTTN. The densities of all BHDBT-based propellants surpass or approximate 1.7 g/cm(3). The comparison of elastic constants, Poisson's ratios and K/G values indicates that the mechanical properties of three BHDBT-based propellants increase in the order (by plasticizer): Bu-NENA < TMETN < BTTN. The bond length analysis of C-NO2 and O-NO2 bond in BHDBT suggests that the former is the trigger bond in the BHDBT-based propellants, and the safety of BHDBT-based propellants and BHDBT crystal decreases in the order: GAP/BTTN/Al/BHDBT > GAP/Bu-NENA/Al/BHDBT approximate to GAP/TMETN/Al/BHDBT > BHDBT. In conclusion, GAP/BTTN/Al/BHDBT propellant has the potential to be a novel high-energy propellant.