The continuous development and improvement of interatomic potential models for oxide
glasses have made classical molecular dynamics a powerful computational technique …

Research in bioactive glasses (BGs) has traditionally been performed through trial-and-error
experimentation. However, several modelling techniques will accelerate the discovery of …

The interfacial characteristics of geopolymer binder to aggregate composites are poorly
understood, especially at molecular level. Herein, molecular models are developed to study …

Borosilicate glasses are traditionally challenging to model using atomic scale simulations
due to the composition and thermal history dependence of the coordination state of B atoms …

Geopolymers are hydrated aluminosilicates with excellent binding properties. Geopolymers
appeal to the construction sector as a more sustainable alternative to traditional cements …

We present the development of a ReaxFF reactive force field for Na/Si/O/H interactions,
which enables reactive molecular dynamics simulation of the sodium silicate–water …

The presence of leachable ions in multicomponent silicate glasses complicates the
understanding of their surface structure and chemistry under a humid or aqueous …

In this study, we used ReaxFF reactive force field molecular dynamics (MD) simulations to
investigate the dynamics associated with reactivity at the sodium aluminosilicate (NAS) …

Computational materials science has evolved into an important branch of materials
research, significantly contributing to all aspects of material design and discovery. This is …

Geopolymer nanocomposites incorporating carbon nanotube (CNT)/graphene-based
nanomaterials have become an exciting area of research because of their exceptional …