Raw data on computational analysis the relationships of energy and mechanical properties with sensitivity for 1, 1-diamino-2, 2-dinitroethene based polymer bonded explosives

The dataset provides raw data on key properties in the text as well as raw
data on the temperature and energy balances of the P, P1, P2, P3 and P4
systems at room temperature. These data allow the results obtained in the
article to be reproduced, while the reader can obtain the raw data for the
plots not labeled with data in the article and thus quantify the exact
magnitude of the changes shown in the plots. The main work of the article
is: Molecular dynamics (MD) simulations have been applied to investigate
1, 1-diamino-2, 2-dinitroethene (FOX-7) crystal and FOX-7(011)-based
polymer-bonded explosives (PBXs) with four typical polymers, polyethylene
glycol (PEG), fluorine-polymer (F2603), ethylene-vinyl acetate copolymer
(EVA) and ester urethane (ESTANE5703) under COMPASS force field. Binding
energy (Ebind), cohesive energy density (CED), initiation bond length
distribution, radial distribution function, and isotropic mechanical
properties of FOX-7 and its PBXs at different temperatures were reported
for the first time, and the relationship between them and sensitivity.
Using quantum chemistry, FOX-7 was optimized with the four polymers at the
B3LYP/6-311++G(d,p) level, and the structure and RDG of the optimized
composite system were analyzed.