mdl化学反应数据库 mdl chemical reaction database
对MDL化学反应数据库软件及计算机辅助设计在含能材料合成路线设计中的应用进行了阐述。
The basic principle and technology approach that applying MDL chemical reaction database software and computer aided design system in the synthetical routes of energetic materials are expounded.
通过与国外文献计算结果比较可知，物性系数、化学反应速率常数、边界条件处理等对组分浓度影响较大，缺乏这些数据库将会影响计算结果。
By comparison with computation results of reference, it is cleared that material parameters, chemical reaction rate constants and boundary conditions affect the species concentration very much.
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