The Reinforcement of the TNT System by a Newly-designed GAP-based Polyurethane-Urea: a Molecular Simulation Investigation

• Autorzy: Qian W. , Shu Y. , Ma Q. , Li H. , Wang S. , Chen X.
• Języki publikacji: EN

Abstrakty

EN

A glycidyl azide (GAP)-based polyurethane-urea (PUU) modifier used in the 1,3,5-trinitrotoluene (TNT)-based composite explosive was investigated by molecular simulation. Inter-molecular interactions were investigated using quantum chemistry calculation on the dimer of TNT and GAP-PUU, and attractive forces were found between the two molecules. The cohesive energy densities and the solubility parameters were obtained through molecular dynamics simulations combined with thermodynamic calculations on the TNT and GAP-PUU amorphous cell models, and the miscibility of the modifier in molten TNT was predicted to be good. The interaction energies and the mechanical properties were then obtained by molecular simulations and mechanical calculations on the solid-phase models of the GAP-PUU with TNT along three crystalline directions, and an improvement in the mechanical properties was predicted.

Słowa kluczowe

EN

TNT; GAP; polyurethane-urea; inter-molecular interaction; mechanical properties

• Czasopismo: Central European Journal of Energetic Materials
• Rocznik: 2016
• Tom: Vol. 13, no. 2
• Strony: 411--426
• Opis fizyczny: Bibliogr. 38 poz., rys., tab.

Twórcy

autor

Qian W.

• Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang 621900, China

autor

Shu Y.

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

autor

Ma Q.

• Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang 621900, China

autor

Li H.

• Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang 621900, China

autor

Wang S.

• Southwest University of Science and Technology, Mianyang 621010, China

autor

Chen X.

• Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), Mianyang 621900, China

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Uwagi

Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę.