论文标题
寻找替代固体火箭推进剂氧化剂
A Search for Alternative Solid Rocket Propellant Oxidizers
论文作者
论文摘要
碳基笼和杂环化合物倾向于具有紧张的分子结构，从而导致高热量和能量行为。在当前的论文中，鉴于它们可能用作推进应用中的氧化剂，呈现了它们可能用作氧化剂的可能用作，呈现了10种笼中这种类型化合物的分子建模计算。使用6-311 ++ G（d，p）基集对提出的分子结构进行了密度功能理论（B3LYP）。使用分子建模结果计算了化合物形成的热量，并使用NASA CEA [1]软件包计算其特定脉冲，以评估其作为推进剂氧化剂的潜力。
Carbon-based caged and heterocyclic compounds tend to have strained molecular structures leading to high heats of formation and energetic behavior. In the current paper, molecular modelling calculations for 10 caged compounds of this type along with 2 strained aliphatic compounds and 4 simple cyclic chains are presented in view of their possible use as oxidizers in propulsion applications. Density functional theory (B3LYP) was employed for the geometry optimization of the proposed molecular structure using the 6-311++G(d,p) basis set. Heats of formation of the compounds were calculated using the molecular modeling results and their specific impulses were computed using the NASA CEA [1] software package to evaluate their potentials as propellant oxidizers.
