title: Theoretical study of the thermodynamic and burning properties of oxygen-rich hydrazine derivatives--green and powerful oxidants for energetic materials.
abstract: A series of no-chlorine and oxygen-rich hydrazine derivatives (hydrazine modified with -NO₂ and NO₃(-) groups) was designed and optimized to obtain molecular geometries and electronic structures at density functional theory-B3PW91/6-311++G(3df,3pd) level. Some important properties such as bond dissociation enthalpy, density, natural bond orbitals, thermodynamic parameters, molecular orbital energy and burning rate were then calculated. The simulation results revealed that these compounds exhibit excellent performance, with significant superiority over traditional oxidants found in propellants.
authors.affiliation: School of Chemical Engineering, Nanjing University of Science and Technology, Xiaolingwei 200, Nanjing, Jiangsu Province 210094, China.
authors.forename: Peng Cheng
authors.initials: PC
authors.lastname: Wang
authors.forename: Zhou Shuo
authors.initials: ZS
authors.lastname: Zhu
authors.forename: Jian
authors.initials: J
authors.lastname: Xu
authors.forename: Xue Jin
authors.initials: XJ
authors.lastname: Zhao
authors.forename: Ming
authors.initials: M
authors.lastname: Lu
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D006834:Hydrazines / Q000737:chemistry*; D008956:Models, Chemical; D016877:Oxidants / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics
chemical_list: D006834:Hydrazines; D016877:Oxidants; C029424:hydrazine; D010100:Oxygen