Abstract：
:The influences of the temperature and the BDNPA/BDNPF (A3) content on the mechanical properties of and the binding energies between hexanitrohexaazaisowurtzitane (HNIW) and cellulose acetate butyrate (CAB)/A3 were studied via molecular dynamics simulations. The morphology of HNIW in acetone was simulated using an attachment energy (AE) model to elucidate the HNIW surfaces that are present under real-world conditions. The simulation results were consistent with the experimentally derived ones, and they indicated that the exposed HNIW surfaces were (0 0 1), (1 1 0), and (1 1 -1). The mechanical properties of CAB with different amounts of A3 were calculated at different temperatures, and the results showed that the amount of A3 was a stronger influence than the temperature on the mechanical properties. The binding energies between CAB/A3 and the exposed HNIW surfaces were calculated. Based on the binding energy and the area of each exposed surface, the weighted-average binding energy was calculated and then used instead of the total binding energy to evaluate the effect of the temperature and the A3 content on the binding energy. The average binding energy was found to be highest when the temperature was 313 K and the mass fraction of A3 was 0.15.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Lan G,Jin S,Wang D,Li J,Lu Z,Jing B,Li Ldoi
10.1007/s00894-018-3670-3subject
Has Abstractpub_date
2018-07-02 00:00:00pages
186issue
7eissn
1610-2940issn
0948-5023pii
10.1007/s00894-018-3670-3journal_volume
24pub_type
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