1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …

In this article, we report the development of a ReaxFF reactive potential that can accurately
describe the chemistry and dynamics of carbon condensed phases. Density functional …

Graphene is a layer of sp 2 hybridized carbon of a single-atomic thickness, which exposes
most of its atoms to the surrounding medium. The properties of graphene are highly …

One of the newest carbon allotropes synthesized are diamond nanothreads. Using
molecular dynamics, we determine the stiffness (850 GPa), strength (26.4 nN), extension …

The thermal stability and reactive atomic oxygen (AO) resistance of polyhedral oligomeric
silsesquioxane (POSS)-reinforced polymer nanocomposites have attracted significant …

Reactive molecular dynamics (MD) simulations are performed to study the initial stage of the
oxidation of carbon fiber and amorphous carbon char with atomic oxygen at temperatures …

An oxidation model for carbon surfaces has been developed where the gas–surface
reaction mechanisms and corresponding rate parameters are based solely on observations …

We have undertaken a series of experiments to learn the mechanisms of carbon oxidation
over a wide range of temperatures that extend to the conditions encountered during …

Numerical methods are developed to simulate high temperature gas flow and coupled
surface reactions, relevant to porous thermal protection systems used by hypersonic …

Under hypersonic flow conditions, the complicated gas-graphene interactions including
surface catalysis and surface ablation would occur concurrently and intervene together with …