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

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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