Theoretical insight into the influence of molecular ratio on the binding energy and mechanical property of HMX/2-picoline-N-oxide cocrystal, cooperativity effect and surface electrostatic potential
| Autor: | Shuang-qi Hu, Zhao-bian Xie, Xiong Cao |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
010405 organic chemistry
Chemistry Detonation velocity Binding energy Inorganic chemistry Biophysics Oxide Cooperativity 010402 general chemistry Condensed Matter Physics 01 natural sciences Cocrystal 0104 chemical sciences chemistry.chemical_compound Molecular dynamics Physical chemistry Physical and Theoretical Chemistry Solvent effects Molecular Biology Basis set |
| DOI: | 10.6084/m9.figshare.3407350 |
| Popis: | Molecular dynamics method was employed to study the binding energies and mechanical properties of the selected crystal planes of the energetic/nonenergetic 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane (HMX)/2-picoline-N-oxide cocrystal in different molecular ratios. The solvent effect in HMX:2-picoline-N-oxide (1:1) was calculated, and the cooperativity effect was discussed in HMX···HF/CH4···2-picoline-N-oxide by using the M06-2X and MP2(full) methods at the 6-311++G** basis set. The density, oxygen balance and detonation velocity were calculated. The results indicate that HMX/2-picoline-N-oxide prefers cocrystalising in the 1:1, 2:1 and 3:1 molar ratios, in which the cocrystals own the highest binding energy and best ductility. The cooperativity effect is present in the cyclic complex with CH4, while the anti-cooperativity effect is found in the HF complex. Thus, in order to obtain stable HMX/2-picoline-N-oxide cocrystal, the solvent with low dielectric constant should be chosen, as is in accordance with the result from solvent effect. The reduced density gradient (RDG) and surface electrostatic potential analysis confirms the cooperativity effect and reveals the nature of decreased sensitivity in complex (or cocrystal). The cocrystals in the molar ratios of 5:1–10:1 could be satisfactory in view of explosive properties. |
| Databáze: | OpenAIRE |
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