First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)
First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)
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DOI：
10.1021/acsomega.9b02410
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发表时间：
2019-12-17
期刊：
影响因子：
4.1
通讯作者：
Yang, Mingli
中科院分区：
文献类型：
--
作者：
Wang, Xian;Zeng, Qun;Yang, Mingli
2，6-二氨基-3，5-二硝基-1-氧化物(LLM-105)是一种非常有前途的高安全性含能材料。了解其在外界刺激下的微观反应机制，对于内窥镜的设计具有重要意义。为了理解这种复杂的现象，有必要用分子模拟的方法在原子水平上研究力场的响应机制。在这项工作中，我们基于第一性原理计算，为LLM-105开发了一个量身定做的FF。通过分子动力学模拟对该模型的有效性进行了评价。由FF预测的LLm-105的晶格常数、键长、键角、二面角和质心等结构参数与实验值吻合较好。此外，该模型能够准确地描述结构对压力的响应。总之，我们的工作不仅在气相和凝聚相中建立了平衡的FF，而且为大规模研究LLm-105的性质提供了有用的工具，有助于加深对EMS中能量平衡和安全平衡的理解。
2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is a highly promising energetic material (EM) with high safety. Understanding its microscopic response mechanisms within the external stimulus is meaningful for the design of EMs. In order to comprehend the complicated phenomena, it is necessary to employ molecular simulation methods to investigate the response mechanisms with the force field (FF) at an atomic level. In this work, we developed a tailored FF for LLM-105 based on first-principles calculations. The validity of the FF was evaluated by molecular dynamics simulations. The structural parameters of LLM-105 predicted by FF are in good agreement with the experimental values, such as lattice constant, bond length, bond angle, dihedral angle and center of mass, and so forth. Moreover, the FF possesses good performance to describe the structural response on pressure accurately. In general, our work not only builds a balanced FF in gas and condensed phases, but also provides a useful tool to study the properties about LLM-105 at a large scale, which is helpful to improve the understanding about the balance between energy and safety in EMs.