Multi-expression programming based model for prediction of formation enthalpies of nitro-energetic materials

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Abstract

There has been considerable interest in predicting the properties of nitro-energetic materials to improve their performance. Not to mention insightful physical knowledge, computational-aided molecular studies can expedite the synthesis of novel energetic materials through cost reduction labours and risky experimental tests. In this paper, quantitative structure–property relationship based on multi-expression programming employed to correlate the formation enthalpies of frequently used nitro-energetic materials with their molecular properties. The simple yet accurate obtained model is able to correlate the formation enthalpies of nitro-energetic materials to their molecular structure with the accuracy comparable to experimental precision.

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