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

• Autorzy: Wang Ke , Huang Hai-tao , Xu Hui-xiang , Li Huan , Li Jun-qiang , Fan Xue-zhong , Pang Wei-qiang

Identyfikatory

DOI

10.22211/cejem/134652

• Języki publikacji: EN

Abstrakty

EN

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/cm3. 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 ≈ GAP/TMETN/Al/BHDBT > BHDBT. In conclusion, GAP/BTTN/Al/BHDBT propellant has the potential to be a novel high-energy propellant.

Słowa kluczowe

EN

molecular dynamic; BHDBT; migration; mechanical properties; safety

• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2021
• Tom: Vol. 18, no. 1
• Strony: 5--24
• Opis fizyczny: Bibliogr. 33 poz., rys., tab.

Twórcy

autor

Wang Ke

• Xi’an Modern Chemistry Research Institute, Xi’an 710065, China

autor

Huang Hai-tao

• Xi’an Modern Chemistry Research Institute, Xi’an 710065, China

autor

Xu Hui-xiang

• Xi’an Modern Chemistry Research Institute, Xi’an 710065, China

autor

Li Huan

• Xi’an Modern Chemistry Research Institute, Xi’an 710065, China

autor

Li Jun-qiang

• Xi’an Modern Chemistry Research Institute, Xi’an 710065, China

autor

Fan Xue-zhong

• Xi’an Modern Chemistry Research Institute, Xi’an 710065, China

autor

Pang Wei-qiang

• Xi’an Modern Chemistry Research Institute, Xi’an 710065, China

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Uwagi

Opracowanie rekordu ze środków MNiSW, umowa Nr 461252 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2021).