火炸药学报2012，Vol.35Issue(2)：1-9,9.
含能材料的量子化学计算与分子动力学模拟综述
Overview on Quantum Chemical Computing and Molecular Dynamic Simulations of Energetic Materials
摘要
Abstract
The applications of quantum chemical calculations and molecular dynamic simulations on. energetic materials were reviewed with respect to the thormodynamic and detonation properties, decomposition mechanism, sensitivity, lntermolecu-lar interaction and compatibility, solid and surface properties and properties under extreme conditions. It focuses on the methods of the first-principles and classical molecular dynamic simulation with reactive dynamic simulation being involved. The features and availabilities of various methods were compared, with 57 references.关键词
含能材料/量子化学计算/分子动力学模拟/综述Key words
energetic materials/quantum chemical calculation/molecular dynamic simulation/overview分类
军事科技引用本文复制引用
居学海,叶财超,徐司雨..含能材料的量子化学计算与分子动力学模拟综述[J].火炸药学报,2012,35(2):1-9,9.基金项目
燃烧与爆炸技术重点实验室基金项目资助(9140C35010201) （9140C35010201）
