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首页> 外文期刊>Bulletin of the American Physical Society >APS -APS March Meeting 2017 - Event - Molecular Dynamics Simulations of Shear Induced Transformations in Nitromethane
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APS -APS March Meeting 2017 - Event - Molecular Dynamics Simulations of Shear Induced Transformations in Nitromethane

机译：APS -APS 2017年3月会议-活动-剪切诱导的硝基甲烷转化的分子动力学模拟

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Recent experiments demonstrate that NM undergoes explosive chemical initiation under compressive shear stress. The atomistic dynamics of the shear response of single-crystalline and bi-crystalline nitromethane (NM) are simulated using molecular dynamics simulations under high pressure conditions to aid in interpreting these experiments. The atomic interactions are described using a recently re-optimized ReaxFF-lg potential trained specifically for NM under pressure. The simulations demonstrate that the NM crystal transforms into a disordered state upon sufficient application of shear stress; its maximum value, shear angle, and atomic-scale dynamics being highly dependent on crystallographic orientation of the applied shear. Shear simulations in bi-crystalline NM show more complex behavior resulting in the appearance of the disordered state at the grain boundary.
机译：最近的实验表明，NM在压缩剪切应力作用下发生爆炸性化学引发。在高压条件下使用分子动力学模拟来模拟单晶和双晶硝基甲烷（NM）的剪切响应的原子动力学，以帮助解释这些实验。使用最近经过重新优化的ReaxFF-lg电位（专门针对压力下的NM训练）描述了原子间的相互作用。模拟表明，在充分施加剪切应力后，NM晶体转变为无序状态。它的最大值，剪切角和原子尺度动力学在很大程度上取决于所施加剪切的晶体学取向。在双晶NM中的剪切模拟显示出更复杂的行为，导致在晶界出现无序状态。

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