Intermolecular vibrational energy transfers in nitro-energetic molecules: A first-principles molecular dynamics study

Abstract

Energy transfer plays an important role in the preservation and application of energetic molecules. An atomic-level understanding is necessary to delineate the chemical reaction mechanism, aiming at the possible modulation of related processes. In this work, by exciting the C–H stretching motion of nitromethanes, we studied intermolecular vibrational energy transfer by first-principles molecular dynamics (MD). It was observed for the first time that intramolecular vibrational energy redistribution (IVR) can be slower than intermolecular energy transfer in this system. More importantly, the energy-transfer process could lead to conformational rearrange. These findings offer a guidance for modulating the energy-transfer process and provide a theoretical basis for better understanding intermolecular vibrational energy transfer in energetic systems.