Directed impulsive molecular dynamics reveal energy-routing pathways of bond cleavage in TATB
Abstract
Responses of energetic materials to external stimuli involve more than uniform thermalization. Understanding directional energy redistribution is essential for structural and ignition design. Here, we use TATB as an example to construct a vibrationally faithful machine-learning potential from only 4,630 configurations. To resolve the elusive nonequilibrium energy flow, we develop directed impulsive molecular dynamics, a statistically controlled protocol that repeatedly deposits equal kinetic energy along selected vibrational modes. By amplifying mode-specific responses while tracking the ensuing nonequilibrium evolution, this approach turns energy redistribution into a directly traceable routing process. We find that initial bond cleavage depends strongly on the initially excited mode, rather than being determined by bond-cleavage barriers alone. Specifically, modes that readily trigger reaction efficiently channel energy towards a bond cleavage coordinate, whereas modes that are less effective at inducing break divert energy into soft-like modes or trap it in modes from which energy flow is inefficient.
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BibTeX
@misc{dong2026directed,
title = {{Directed impulsive molecular dynamics reveal energy-routing pathways of bond cleavage in TATB}},
author = {Guanchen Dong and Xiaona Huang and Yuxuan Chen and Linghua Tan and Guangcheng Yang and Rui Su and Lin Wang and Pengfei Guan},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.21637},
eprint = {2610.21637},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.21637},
}
RIS
TY - UNPB
TI - Directed impulsive molecular dynamics reveal energy-routing pathways of bond cleavage in TATB
AU - Guanchen Dong
AU - Xiaona Huang
AU - Yuxuan Chen
AU - Linghua Tan
AU - Guangcheng Yang
AU - Rui Su
AU - Lin Wang
AU - Pengfei Guan
PY - 2026
DA - 2026/10/15
PB - arXiv
DO - 10.48550/arxiv.2610.21637
UR - https://arxiv.org/abs/2610.21637
AB - Responses of energetic materials to external stimuli involve more than uniform thermalization. Understanding directional energy redistribution is essential for structural and ignition design. Here, we use TATB as an example to construct a vibrationally faithful machine-learning potential from only 4,630 configurations. To resolve the elusive nonequilibrium energy flow, we develop directed impulsive molecular dynamics, a statistically controlled protocol that repeatedly deposits equal kinetic energy along selected vibrational modes. By amplifying mode-specific responses while tracking the ensuing nonequilibrium evolution, this approach turns energy redistribution into a directly traceable routing process. We find that initial bond cleavage depends strongly on the initially excited mode, rather than being determined by bond-cleavage barriers alone. Specifically, modes that readily trigger reaction efficiently channel energy towards a bond cleavage coordinate, whereas modes that are less effective at inducing break divert energy into soft-like modes or trap it in modes from which energy flow is inefficient.
ER -