首页> 外文会议>Seminar on New Trends in Research of Energetic Materials;NTREM '12 >The influence of calculation accuracy of formation enthalpy and monocrystal density estimations on some target parameters for energetic materials
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The influence of calculation accuracy of formation enthalpy and monocrystal density estimations on some target parameters for energetic materials

机译:生成焓和单晶密度估计的计算精度对高能材料某些目标参数的影响

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The set of schemes to estimate the enthalpy of formation and molecular crystal density has been considered. There were some additive schemes, QSPR-approach (Quantitative Structure-Property Relationships), ANN-method (Artificial Neural Networks) to calculate the enthalpy of formation and the method of AAPF (Atom-Atom Potential Functions) and our original approach to estimate the molecular crystal density of Energetic Materials. For compounds from different chemical classes the accuracy of estimation some basic parameters has been considered and the influence of this accuracy upon some explosive and ballistic parameters has been evaluated.
机译:已经考虑了用于估计形成焓和分子晶体密度的一组方案。有一些累加方案,QSPR方法(定量结构-性质关系),ANN方法(人工神经网络)以计算形成焓和AAPF方法(原子-原子势函数)以及我们最初的估算方法。含能材料的分子晶体密度。对于来自不同化学类别的化合物,已经考虑了估计的一些基本参数的准确性,并且已经评估了此准确性对某些爆炸性和弹道参数的影响。

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