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Molecular dynamics investigation on the morphology of HNIW affected by the growth condition.
- Source :
-
Journal of Energetic Materials . 2019, Vol. 37 Issue 1, p44-56. 13p. 4 Diagrams, 5 Charts, 4 Graphs. - Publication Year :
- 2019
-
Abstract
- The crystal morphology of Hexanitrohexaazaisowurtzitane (HNIW) in vacuum and ethyl acetate was investigated by attachment energy (AE) model through molecular dynamics (MD). The simulated solvent-affected outcome agrees well with the experimental crystal habit cultivated from ethyl acetate. The influence of model size on the modified AE was discussed, and a reasonable model size was obtained. The model size can be broadened to calculate the morphology of other compounds. The radial distribution function (RDF) analyses and diffusion coefficient analyses were performed to explore the adsorption and diffusion behaviors of ethyl acetate molecules on HNIW surfaces. The simulation results can provide some guidance for the further crystallization process of HNIW. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 07370652
- Volume :
- 37
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- Journal of Energetic Materials
- Publication Type :
- Academic Journal
- Accession number :
- 134414505
- Full Text :
- https://doi.org/10.1080/07370652.2018.1522390