In the niche area of energetic materials, a balance between energy and safety is extremely important. To address this “energy–safety contradiction”, energetic cocrystals have been introduced. The investigation of the synthesis methods, characteristics, and efficacy of energetic cocrystals is of the utmost importance for optimizing their design and development. This review covers (i) various synthesis methods for energetic cocrystals; (ii) discusses their characteristics such as structural properties, detonation performance, sensitivity analysis, thermal properties, and morphology mapping, along with other properties such as oxygen balance, solubility, and fluorescence; and (iii) performance with respect to energy contents (detonation velocity and pressure) and sensitivity. This is followed by concluding remarks together with future perspectives. 

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Recent Progress on Synthesis, Characterization, and Performance of Energetic Cocrystals: A Review

Intermolecular interactions, vibrational spectra, and detonation performance of CL‐20/TNT cocrystal

Thermal decomposition mechanisms of benzotrifuroxan:2,4,6-trinitrotoluene cocrystal using quantum molecular dynamics simulations

In this study, machine learning (ML)-assisted regression modeling was conducted to predict the thermal decomposition temperatures and explore the factors that correlate with the thermal stability of energetic materials (EMs). The modeling was performed based on a dataset consisting of 885 various compounds using linear and nonlinear algorithms. The tree-based models established demonstrated acceptable predictive abilities, yielding a low mean absolute error (MAE) of 31°C. By analyzing the dataset through hierarchical classification, this study insightfully identified the factors affecting EMs' thermal decomposition temperatures, with the overall accuracy improved through targeted modeling. The SHapley Additive exPlanations (SHAP) analysis indicated that descriptors such as BCUT2D, PEOE_VSA, MolLog_P, and TPSA played a significant role, demonstrating that the thermal decomposition process is influenced by multiple factors relating to the composition, electron distribution, chemical bond properties, and substituent type of molecules. Additionally, descriptors such as Carbon_contents and Oxygen_Balance proposed for characterizing EMs showed strong linear correlations with thermal decomposition temperatures. The trends of their SHAP values indicated that the most suitable ranges of Carbon_contents and Oxygen_Balance were 0.2–0.35 and −65 to −55, respectively. Overall, the study shows the potential of ML models for decomposition temperature prediction of EMs and provides insights into the characteristics of molecular descriptors. 

Machine learning-assisted quantitative prediction of thermal decomposition temperatures of energetic materials and their thermal stability analysis

Chemical reactions that occur at the reactive front of energetic materials (EMs) are an important component to evaluate their performance and sensitivity (initiation reactivity). Experimental measurements are extremely difficult to give a clear atomistic picture of the reaction mechanisms of EMs at extreme conditions due to complex chemical behaviors and reaction time scales of a picosecond. Recently, quantum molecular dynamics simulations have been extensively used to study the chemical reactions of EMs at extreme conditions. There is considerable research on these aspects of EMs accumulated for a period of time. These studies allow us to understand the chemical reactivity of EMs and to examine electronic properties at extreme conditions for a relatively long timescale on the order of several hundreds of picoseconds. In this chapter, we will review the development trends in studies of the chemical reaction mechanisms of EMs under extreme conditions primarily using quantum molecular dynamics over the last 10 years. The research objects cover HMX, CL-20, RDX, PETN, NM, silver azide, DiAT, TKX-50, furoxan, DTTO, BCHMX, TEX, HMX nanoparticles, nanothermite, FOX-7, LLM-105, TATB, cocrystal explosives, DNAAF, NTO, DBTO, energetic MOFs, and explosion products. The extreme conditions involve high temperatures, low temperatures coupled with high pressures, high temperatures coupled with high pressures, and shock wave loading. Each of these studies revealed interesting aspects associated with the known macroscopic properties of these materials. 

Quantum chemical investigations of reaction mechanism

Thermal decomposition mechanisms of the energetic benzotrifuroxan:1,3,3‐trinitroazetidine cocrystal using ab initio molecular dynamics simulations

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Thermal decomposition mechanisms of the energetic benzotrifuroxan:1,3,3‐trinitroazetidine cocrystal using ab initio molecular dynamics simulations