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在不同条件下的TNT/ATL共晶形态的分子动力学模拟

Da Li1, Xuan Zhou1, Xiu-Lin Zeng2

  • 1School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, China.

Journal of molecular modeling
|March 3, 2026
PubMed
概括

分子动力学模拟揭示了溶剂选择如何影响像TNT/ATL联合晶体这样的高能材料的晶体形状. 水,甲醇和酸溶剂产生较小的比例,这对于控制爆炸性质至关重要.

关键词:
2,4,6-三二二二二二二二二二二二二二二二二二二二二二二二二二二二二二二二二二二二二二二水晶形态学预测预测能量材料是一种能量材料.修改的附着能量的修改.

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