[HTML][HTML] Interatomic potentials for oxide glasses: Past, present, and future
The continuous development and improvement of interatomic potential models for oxide
glasses have made classical molecular dynamics a powerful computational technique …
glasses have made classical molecular dynamics a powerful computational technique …
Model-driven design of bioactive glasses: from molecular dynamics through machine learning
M Montazerian, ED Zanotto… - International Materials …, 2020 - journals.sagepub.com
Research in bioactive glasses (BGs) has traditionally been performed through trial-and-error
experimentation. However, several modelling techniques will accelerate the discovery of …
experimentation. However, several modelling techniques will accelerate the discovery of …
Understanding geopolymer binder-aggregate interfacial characteristics at molecular level
The interfacial characteristics of geopolymer binder to aggregate composites are poorly
understood, especially at molecular level. Herein, molecular models are developed to study …
understood, especially at molecular level. Herein, molecular models are developed to study …
A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses
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 …
due to the composition and thermal history dependence of the coordination state of B atoms …
Atomistic simulations of geopolymer models: the impact of disorder on structure and mechanics
Geopolymers are hydrated aluminosilicates with excellent binding properties. Geopolymers
appeal to the construction sector as a more sustainable alternative to traditional cements …
appeal to the construction sector as a more sustainable alternative to traditional cements …
Development of a ReaxFF Reactive Force Field for NaSiOx/Water Systems and Its Application to Sodium and Proton Self-Diffusion
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 …
which enables reactive molecular dynamics simulation of the sodium silicate–water …
Surface reactivity and leaching of a sodium silicate glass under an aqueous environment: a ReaxFF molecular dynamics study
SH Hahn, ACT Van Duin - The Journal of Physical Chemistry C, 2019 - ACS Publications
The presence of leachable ions in multicomponent silicate glasses complicates the
understanding of their surface structure and chemistry under a humid or aqueous …
understanding of their surface structure and chemistry under a humid or aqueous …
Leaching and reactivity at the sodium aluminosilicate glass–water interface: insights from a ReaxFF molecular dynamics study
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) …
investigate the dynamics associated with reactivity at the sodium aluminosilicate (NAS) …
Atomistic simulations of glasses
J Du, AN Cormack - John Wiley and Sons. doi, 2022 - Wiley Online Library
Computational materials science has evolved into an important branch of materials
research, significantly contributing to all aspects of material design and discovery. This is …
research, significantly contributing to all aspects of material design and discovery. This is …
Theoretical studies of adsorption reactions of aluminosilicate aqueous species on graphene-based nanomaterials: implications for geopolymer binders
M Izadifar, W Sekkal, L Dubyey… - ACS Applied Nano …, 2023 - ACS Publications
Geopolymer nanocomposites incorporating carbon nanotube (CNT)/graphene-based
nanomaterials have become an exciting area of research because of their exceptional …
nanomaterials have become an exciting area of research because of their exceptional …