Modulating intermolecular interactions and vibrational energy transfer in energetic systems with external electric...

Area of Science:

• Physical Chemistry
• Materials Science
• Computational Chemistry

Background:

• Controlling energetic materials is challenging due to complex intermolecular interactions and vibrational energy transfer (VET).
• Macroscopic properties of energetic materials are dictated by microscopic structural arrangements and energy dynamics.

Purpose of the Study:

• To investigate the regulatory capability of external electric fields (EEFs) on intermolecular interactions and VET in energetic systems.
• To explore a novel method for modulating the properties of energetic materials at the atomic level.

Main Methods:

• First-principles structural studies to analyze the effect of EEFs on binding properties.
• First-principles molecular dynamics simulations to study VET dynamics under EEF influence.
• Short-time Fourier transform VET spectra analysis to observe energy accumulation on N-N trigger bonds.

Main Results:

• EEFs applied parallel or antiparallel to the system dipole reshape binding properties by modulating intermolecular interactions.
• Fields aligned with the dipole promote vibrational energy accumulation on intermolecular N-N trigger bonds.
• Field-induced reshaping of potential energy surfaces drives VET, evidenced by spectral analysis.

Conclusions:

• EEFs can effectively manipulate intermolecular interactions in energetic systems by influencing molecular dipoles.
• This atomic-level control provides a feasible pathway for the property modulation of energetic molecular systems.
• The findings open new avenues for designing and controlling advanced energetic materials.