Amorphous carbon (aC) has attracted considerable interest due to its desirable properties,
which are strongly dependent on its structure, density and impurities. Using ab initio …

Evolution of nitrogen under shock compression up to 100 GPa is revisited via molecular
dynamics simulations using a machine-learned interatomic potential. The model is shown to …

Many of the safety and performance‐related properties of energetic materials (EM) are
related to complex condensed phase chemistry at extreme P, T conditions eluding direct …

Hydrogen bond-mediated supramolecular crystalline materials, such as hydrogen-bonded
organic frameworks, offer a promising strategy for protein biomineralization, yet the intricate …

The widespread applications of carbon quantum dots (CQDs) have attracted much attention.
This study presents a novel research system to study the transport and retention of CQDs in …

Transition Metal Dichalcogenides (TMDs) are a unique class of materials that exhibit
attractive electrical and optical properties which have generated significant interest for …

The mineral schreibersite, eg, Fe3P, is commonly found in iron-rich meteorites and could
have served as an abiotic phosphorus source for prebiotic chemistry. However, atomistic …

The carbon clustering mechanism of insensitive explosive is investigated by molecular
dynamics. We find that the free carbon gas aggregates to form flexible chain, and the chain …

We present a new parameterization of the ChIMES physics informed machine-learned
interatomic model for simulating carbon under conditions ranging from 300 K and 0 GPa to …

Detonation of carbon-rich high explosives produces significant amounts of carbon soot. This
soot consists of nanometersize carbon particles (eg, nanodiamonds), often aggregated into …