First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105).

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.