Ammonium dinitramide (ADN) is highly hygroscopic, which poses significant challenges in its practical applications. Consequently, mitigating this hygroscopic nature has been a primary focus in the research and development of ADN. This study investigated the properties of the ADN/3-amino-4-nitrofurazan (ANF) cocrystal using density functional theory, molecular dynamics, and Monte Carlo methods. The research involved analyzing binding energies, radial distribution functions, and molecular interaction energies; predicting crystallographic properties of the cocrystal; and ADN theoretically assessing its hygroscopic and detonation properties. The results indicated that the cocrystal achieved relative stability at a 1:1 molar ratio of ADN to ANF, driven by favorable conditions for cocrystal formation. The primary forces facilitating this cocrystal formation were electrostatic and van der Waals interactions. The predicted space group for the cocrystal was P21-C, with a calculated crystal density of 1.8836 g·cm⁻3. Additionally, the cocrystal demonstrated a calculated saturated moisture absorption rate of 9.07%, which contrasted significantly with the 18.12% absorption rate observed for pure ADN. Theoretical calculations indicated that the detonation performance of the cocrystal surpassed that of the pure components ADN and ANF, suggesting that the ADN/ANF cocrystal was a new type of high-energy material with low hygroscopicity.

Zhihong Yu

Hanqing Xu

Zhihua Zhuang

Wenlian Peng

Liang Zhou

Pengcheng Zhang

Hao Chen

Jinyan He

Xinggao Zhang

Journal of Molecular Modeling

JOURNAL OF MOLECULAR MODELING 专注于“硬核”建模，发表高质量的研究和报告。它成立于 1995 年，是一家纯电子期刊，现已调整其格式，包括全彩印刷版，并调整其目标和范围以适应快速变化的分子建模领域，特别关注 3D 建模。今天，该杂志涵盖了包括生命科学建模在内的分子建模的各个方面；材料建模；新方法；和计算化学。主题包括计算机辅助分子设计；合理的药物设计、从头配体设计、受体建模与对接；化学信息学、数据分析、可视化和挖掘；计算药物化学；同源建模；肽、DNA和其他生物聚合物的模拟；定量构效关系 (QSAR) 和 ADME 建模；生物反应机制的建模；并结合实验和计算研究，其中计算起主要作用。

The Journal of Molecular Modeling focuses on high-quality research and reports in the field of molecular modeling. Established in 1995, it is a fully electronic journal that has adapted its format to include full-color print versions and has updated its aims and scope to keep pace with the rapidly evolving field of molecular modeling, with a particular emphasis on 3D modeling. Today, the journal covers various aspects of molecular modeling, including life sciences modeling, materials modeling, new methodologies, and computational chemistry. Key topics include computer-aided molecular design, rational drug design, de novo ligand design, receptor modeling and docking, cheminformatics, data analysis, visualization and mining, computational drug chemistry, homology modeling, simulations of peptides, DNA, and other biopolymers, quantitative structure-activity relationships (QSAR) and ADME modeling, modeling of biological reaction mechanisms, and research that combines experimental and computational approaches, where computation plays a central role.

《Journal of Molecular Modeling》专注于高质量的分子建模研究与报告。该期刊成立于1995年，是一家纯电子期刊，现已调整格式，包括全彩印刷版，并更新了目标和范围，以适应快速发展的分子建模领域，特别关注三维建模。如今，该杂志涵盖了分子建模的各个方面，包括生命科学建模、材料建模、新方法和计算化学等。主要主题包括计算机辅助分子设计、合理药物设计、从头配体设计、受体建模与对接、化学信息学、数据分析、可视化与挖掘、计算药物化学、同源建模、肽、DNA及其他生物聚合物的模拟、定量构效关系（QSAR）和ADME建模、生物反应机制的建模，以及结合实验与计算研究，其中计算起主要作用。

Category	Quartile
化学	4
化学, 生化与分子生物学	4
化学, 生物物理	4
化学, 化学综合	4
化学, 计算机跨学科应用	4

Prediction of ADN/ANF cocrystal and its theoretical properties

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Category	Quartile
COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS	3