Abstract
Molecular dynamics simulation has been used to investigate the influence of nitroglycerine (NG)/glycerol triacetate (GTA) mixed plasticizers on the plasticizing ability of nitrocellulose (NC) binder in solid propellant. The radial distribution function and binding energy indicated that NC/plasticizers blends showed stronger intermolecular interaction of van der Waals and hydrogen bonds. The mean-squared displacements of plasticizers and volume distribution revealed that the mobility of plasticizer GTA in the NC polymer binder was higher than that of NG. Then, the mechanical properties of the propellant based on NG/GTA mixed plasticizers were investigated systematically using experimental and simulation calculation method. The results suggested that the ductility of propellant based on NG/GTA mixed plasticizers was improved, implying that NG/GTA mixed plasticizers have a higher plasticizing efficiency for NC. Furthermore, we conducted experimental studies on the effects of NG/GTA mixed plasticizers on the energy and combustion properties of propellants. It was shown that NG/GTA mixed plasticizers could enhance the combustion efficiency of propellants effectively at low pressures. These computational and experimental studies provided guidance for the application of NG/GTA mixed plasticizers in high-performance propellants.
Highlights
Molecular dynamics simulation has been used to investigate the influence of nitroglycerine (NG)/glycerol triacetate (GTA) mixed plasticizers on the plasticizing ability of nitrocellulose (NC) binder in solid propellant
There has been a significant amount of low viscosity nitrogenous compounds being developed in recent years including N-butyl-N-(2-nitroxyethyl) nitramine (Bu-NENA), trimethylolethane trinitrate (TMETN), butanetriol trinitrate (BTTN) and bis-(2,2dinitropropyl)-acetal/formal (A3, BDNPA/F)
Yang et al [19] reported their study on the properties for the different NC and glycidyl azide polymer (GAP) matrix composites with an azido nitrate ester plasticizer (2-azidoethyl nitrate ester, AENE) by theoretical simulation, in which the addition of AENE was observed to enhance the mechanical property of NC and GAP
Summary
MD simulations were carried out using Material Studio 8.0 software. The influence of NG/GTA mixed plasticizers on the plasticizing ability of NC binder was studied by COMPASS (Condensed-phase Optimized Molecular Potential for Atomistic Simulation Study) force field. The COMPASS force field was used in molecular simulation of polymer [35]. The Visualizer module of Materials Studio software was applied to create molecular models of NC, NG and GTA, and the structure was optimized by the Forcite module. The molecular and optimized chemical structures of NC, NG and GTA are presented in figure 1. O atoms of the hydroxyl group for NC are assigned to O1, O and N atoms of the nitro group for NG are labelled O2 and N1, respectively, O atoms attached to nitro group in NG as O3, O atoms in the carbonyl group in GTA are denoted to O4, and O atoms attached to carbonyl group of GTA as O5 in figure 1b
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
