Effects of NPBA on interface interaction and mechanical properties of NEPE propellant: Insight from molecular dynamics simulation
| Autor: | Li Tongqing, Si-Meng Liu, Jian-Ru Deng, Zhang Ping'an |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Propellant
Materials science General Computer Science Hydrogen bond General Physics and Astronomy 02 engineering and technology General Chemistry Interface bonding 010402 general chemistry 021001 nanoscience & nanotechnology Radial distribution function 01 natural sciences 0104 chemical sciences Computational Mathematics Molecular dynamics chemistry.chemical_compound Chemical engineering chemistry Mechanics of Materials Molecule General Materials Science Nitrate ester 0210 nano-technology |
| Zdroj: | Computational Materials Science. 171:109135 |
| ISSN: | 0927-0256 |
| DOI: | 10.1016/j.commatsci.2019.109135 |
| Popis: | To search a more efficient method for neutral polymeric bonding agents (NPBA) structure screening and nitrate ester plasticized polyether (NEPE) propellant formulation design, the effects of NPBA on interface interaction and mechanical properties of NEPE propellants were investigated by using molecular dynamics (MD) simulations. The simulation results show that the NPBA can significantly improve the interface bonding energy of NEPE propellant, and the pair correlation function g(r) analysis indicates that strong hydrogen bonds exist between NPBA and cyclotrimethylene trinitramine (RDX). Furthermore, the results demonstrate that the mechanical properties of NEPE propellants can be significantly improved by adding small amounts of NPBA. Moreover, it is found that the performance of NPBA1 is better than NPBA2, and these simulation results coincide with the experiment results. Our researches afford a microscopic insight into the mechanism of NPBA, and might be helpful to the NPBA molecular structure and NEPE formulation design. |
| Databáze: | OpenAIRE |
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