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- Title
Molecular dynamics simulation on miscibility of trans-1,4,5,8-tetranitro-1,4,5,8 -tetraazadecalin (TNAD) with some propellants.
- Authors
Xiao-Hong, Li; Feng-Qi, Zhao; Si-Yu, Xu; Xue-Hai, Ju
- Abstract
The solubility parameters of TNAD, HMX, RDX, DINA, DNP propellants were predicted by molecular dynamics (MD) simulation in order to evaluate the miscibility of TNAD and the other four propellants. The results show that the order of miscibility is TNAD/DINA > TNAD/DNP > TNAD/RDX > TNAD/HMX from the analysis of miscibility. The densities and binding energies of TNAD/propellants blends were further investigated. The results indicate that the better the miscibility between TNAD and the propellants, the smaller the variation of the density rate. The larger the intermolecular interaction, the better the miscibility between components. The analysis of radial distribution function shows that the main interaction ways between TNAD and other energetic components are short-range interactions. [Figure not available: see fulltext.]
- Subjects
MOLECULAR dynamics; MISCIBILITY; TETRANITROMETHANE; PROPELLANTS; SOLUBILITY; BINDING energy
- Publication
Journal of Molecular Modeling, 2013, Vol 19, Issue 6, p2391
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-013-1786-z