title: Molecular dynamics study of the structure and performance of simple and double bases propellants.
abstract: To investigate the structure and performance of simple and double bases propellants, the nitrocellulose (NC), nitroglycerin (NG), and double mixed system (NC+NG) have been simulated by using the molecular dynamics (MD) method with the COMPASS force field. The interactions between NC and NG have been analyzed by means of pair correlation functions. The mechanical properties of the three model systems, i.e. elastic coefficients, modulus, Cauchy pressure, and Poisson's ratio, etc., have been obtained. It is found that the rigidity, ductibility, and tenacity of the double bases propellants (NC+NG) are stronger than those of simple base propellants (NC), which attributes to the effect of NG and the strong interactions between NC and NG. The detonation properties of the three systems have also been calculated and the results show that compared with the simple base propellant (NC), the detonation heat and detonation velocity of the double base propellants (NC+NG) are increased.
authors.affiliation: Institute for Computation in Molecular and Material Science, Nanjing University of Science and Technology, Nanjing, PR China.
authors.forename: Xiufang
authors.initials: X
authors.lastname: Ma
authors.forename: Weihua
authors.initials: W
authors.lastname: Zhu
authors.forename: Jijun
authors.initials: J
authors.lastname: Xiao
authors.forename: Heming
authors.initials: H
authors.lastname: Xiao
mesh_terms: D053834:Explosive Agents / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure
chemical_list: D053834:Explosive Agents