[HTML][HTML] Atomistic to continuum simulations of fracture and damage evolutions in oxide glass and glass-ceramic materials: A critical review

S Urata, S Hirobe, K Oguni, S Li - Journal of Non-Crystalline Solids: X, 2022 - Elsevier
Fracture and damage ascribed to the intrinsic brittleness of amorphous oxide glasses are
crucial problems for the daily use of glass products. Because the latest developments in …

A comprehensive study of pyrolysis characteristics of silicone-modified phenolic aerogel matrix Nanocomposites: Kinetic Analysis, ReaxFF MD Simulations, and ANN …

J Xiao, G Fang, X Jin, B Wang, S Meng - Chemical Engineering Journal, 2023 - Elsevier
The pyrolysis characteristics of the polymeric nanocomposites are dominantly regulated by
the pyrolyzable components to accommodate a specific thermodynamic environment. The …

Optimization of ReaxFF Reactive Force Field Parameters for Cu/Si/O Systems via Neural Network Inversion with Application to Copper Oxide Interaction with Silicon

KA Roshan, MK Talkhoncheh, MY Sengul… - The Journal of …, 2023 - ACS Publications
The presence of transition metal oxide impurities introduced during crystal formation or
during the fabrication process may lead to a significant yield loss in microelectronics and …

Applications of machine‐learning interatomic potentials for modeling ceramics, glass, and electrolytes: A review

S Urata, M Bertani, A Pedone - Journal of the American …, 2024 - Wiley Online Library
The emergence of artificial intelligence has provided efficient methodologies to pursue
innovative findings in material science. Over the past two decades, machine‐learning …

Insight into pyrolysis behavior of silicone-phenolic hybrid aerogel through thermal kinetic analysis and ReaxFF MD simulations

J Xiao, H Zhang, X Gao, H Wang, G Fang… - Chemical Engineering …, 2023 - Elsevier
Phenolic aerogel matrix nanocomposites are modified to improve their thermal stability and
oxidation resistance, while the pyrolysis behavior will become more complex. Herein, the …

Silica aerogels with self-reinforced microstructure for bioinspired hydrogels

J Wang, Y Du, J Wang, W Gong, L Xu, L Yan, Y You… - Langmuir, 2021 - ACS Publications
Aerogel is a kind of high-performance lightweight open-porous solids with ultralow density,
high specific surface area, and broad application in many emerging fields including …

Overview of multiscale molecular modeling and simulation of silica aerogels

P Maximiano, L Durães, P Simões - Industrial & Engineering …, 2019 - ACS Publications
Molecular simulation has become an integral and invaluable part of Chemical Product
Engineering, as it provides fundamental and indispensable insights for a rational product …

Cyclodextrin-Based Aerogels: A Review of Nanomaterials Systems and Applications

C Liu, S Cao, L Zhou, H Zhang, Y Zhao… - ACS Applied Nano …, 2022 - ACS Publications
Aerogels are a class of porous nanomaterial with prominent properties such as low density,
high porosity, large specific surface area, and adjustable surface chemistry. It is a challenge …

An efficient computational procedure to obtain a more stable glass structure

S Urata - The Journal of Chemical Physics, 2019 - pubs.aip.org
A huge gap in time between the experiment and the atomistic simulation restricts us from
accessing a realistic glass structure, because the glass state is highly dependent on the …

Development of the ReaxFF reactive force field for Cu/Si systems with application to copper cluster formation during Cu diffusion inside silicon

K Akbari Roshan, M Khajeh Talkhoncheh… - The Journal of …, 2021 - ACS Publications
Transition-metal impurities such as nickel, copper, and iron in solid-state materials like
silicon have a significant impact on the electrical performance of integrated circuits and solar …