Due to their exceptional properties, graphene and hexagonal boron nitride (h‐BN)
nanofillers are emerging as potential candidates for reinforcing the polymer‐based …

Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a
powerful tool for exploring the pyrolysis process of complex carbonaceous materials. It can …

The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, developing and optimizing material properties. Methods based on the principles …

It is important from a fundamental standpoint and for practical applications to understand
how the mechanical properties of graphene are influenced by defects. Here we report that …

A detailed insight of key reactive events related to oxidation and pyrolysis of hydrocarbon
fuels further enhances our understanding of combustion chemistry. Though comprehensive …

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 …

Simulations of the initial oxidation process of a SiC surface exposed to O2 and H2O
molecules was studied with ReaxFF, an atomically detailed reactive molecular dynamics …

Quantum crystals abound in the whole range of solid-state species. Below a certain
threshold temperature the physical behavior of rare gases (He 4 and Ne), molecular solids …

The development of improved epoxy resins can be greatly facilitated using molecular
dynamics (MD) techniques. Because molecular-level failure events can play a significant …

We present a computational tool, eReaxFF, for simulating explicit electrons within the
framework of the standard ReaxFF reactive force field method. We treat electrons explicitly in …