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不同组分比的HMX/DMI共晶炸药结构与性质的理论研究
引用本文:白明轩,胡拖平,任福德,冯睿智.不同组分比的HMX/DMI共晶炸药结构与性质的理论研究[J].当代化工,2017,46(6).
作者姓名:白明轩  胡拖平  任福德  冯睿智
作者单位:1. 中北大学 理学院化学系,山西 太原,030051;2. 中北大学 化工与环境学院,山西 太原,030051
摘    要:利用分子动力学,研究了分子摩尔比对HMX/DMI共晶炸药几个重要晶面成键能的影响,对于不同分子的摩尔比的力学性质也进行了估算,借助M06-2x/6-311+G(2df,2p)方法对HMX/DMI复合物的溶剂效应也进行了研究。计算结果表明,(020)和(100)取代基模型具有最高的成键能和稳定性,1∶1和2∶1的化合物最稳定且具有最高的力学性能。分子间相互作用能和N–NO_2键离解能的变化对HMX/DMI共晶炸药的稳定性有较大影响。制备稳定的HMX/DMI共晶炸药应选用较低介电常数作溶剂。

关 键 词:共晶炸药  HMX/DMI  成键能  力学性质  M06-2x

Theoretical Study on the Structure and Properties of HMX/DMI Cocrystal Explosives With Different Component Ratios
BAI Ming-xuan,HU Tuo-ping,REN Fu-de,FENG Rui-zhi.Theoretical Study on the Structure and Properties of HMX/DMI Cocrystal Explosives With Different Component Ratios[J].Contemporary Chemical Industry,2017,46(6).
Authors:BAI Ming-xuan  HU Tuo-ping  REN Fu-de  FENG Rui-zhi
Abstract:Molecular dynamics method was employed to study the binding energies of the selected crystal planes of the HMX/DMI cocrystal with different molecular molar ratios. The mechanical properties were estimated under different molar ratios. Solvent effects were evaluated by using the M06-2x/6-311+G(2df,2p) method. The results indicate that the substituted patterns (020) and (100) own the highest binding energies and the stabilities of cocrystals under the 1:1 and 2:1 ratios are high. The cocrystals with the 1:1 and 2:1 molar ratios have good mechanical properties. The changes of intermolecular interaction energy and N–NO2 BDE take an important role in the sensitivity change of the HMX/DMI cocrystal. The solvents with low dielectric constants should be chosen in preparation of the HMX/DMI cocrystal.
Keywords:Cocrystal explosive  HMX/DMI  Binding energy  Mechanical property  M06-2x
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