Probing the Precursor to Detonation: How Lasers and Molecular Simulations Illuminate High-Pressure Chemistry

Probing the Precursor to Detonation: How Lasers and Molecular Simulations Illuminate High-Pressure Chemistry High-pressure deflagration image

In a groundbreaking study from the Lawrence Livermore National Laboratory (LLNL), scientists are shedding new light on a vital but often overlooked phase of explosive reactions: deflagration. Unlike detonation—which is fast, supersonic, and widely recognized—deflagration is the quieter, slower, subsonic precursor. Yet, understanding this phase is key to enhancing the safety and predictive modeling of high explosives.

Published in the journal Combustion and Flame, the study “Understanding the precursor to detonation: Probing high-pressure deflagration with laser ignition experiments” details how LLNL scientists used laser ignition inside a diamond anvil cell and cutting-edge quantum molecular dynamics (QMD) simulations to study the behavior of energetic materials like LLM-105 under extreme conditions.

What Is Deflagration and Why Does It Matter?

Deflagration refers to a combustion process that propagates through a substance via heat transfer, rather than a shock wave. In many high-explosive scenarios, this stage precedes detonation. If scientists can accurately model and control deflagration, they can potentially prevent unintentional detonations and design safer energetic materials.

Traditional studies of deflagration have been limited to relatively low pressures. However, the LLNL team pushed the envelope by using laser-induced deflagration under ultra-high-pressure conditions. They employed a diamond anvil cell—a device capable of recreating pressures comparable to the core of planets—to initiate and observe microscopic combustion events.

Seeing Chemistry in Action: Experiments + Supercomputers

Under these high-pressure conditions, the deflagration products became transparent, revealing complex and previously unseen chemical interactions. However, experimental limitations meant that only molecular nitrogen could be directly observed. To complete the picture, the researchers ran massive-scale QMD simulations that could account for the elusive elements like carbon, oxygen, and hydrogen.

These simulations confirmed that disordered molecular clusters containing all expected elements were forming, just as theory predicted. This represents a leap forward in our understanding of the molecular-scale mechanisms that govern the shift from deflagration to detonation.

One key takeaway? High-pressure deflagration might inherently resist transitioning to detonation due to delayed gas formation—a discovery that could inform future safety protocols and material design.

The Future of High-Pressure Chemistry

This fusion of precise experimentation and high-performance computing illustrates a powerful approach to materials science. As LLNL scientists look to expand these studies to other energetic materials, their findings are poised to guide the next generation of explosives that are both more effective and significantly safer.

Learn more in the full article here: https://phys.org/news/2025-04-precursor-detonation-probing-high-pressure.html

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