[HTML][HTML] Atomistic to continuum simulations of fracture and damage evolutions in oxide glass and glass-ceramic materials: A critical review
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 …
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 …
The pyrolysis characteristics of the polymeric nanocomposites are dominantly regulated by
the pyrolyzable components to accommodate a specific thermodynamic environment. The …
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 …
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
The emergence of artificial intelligence has provided efficient methodologies to pursue
innovative findings in material science. Over the past two decades, machine‐learning …
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
Phenolic aerogel matrix nanocomposites are modified to improve their thermal stability and
oxidation resistance, while the pyrolysis behavior will become more complex. Herein, the …
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 …
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 …
Engineering, as it provides fundamental and indispensable insights for a rational product …
Cyclodextrin-Based Aerogels: A Review of Nanomaterials Systems and Applications
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 …
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 …
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 …
silicon have a significant impact on the electrical performance of integrated circuits and solar …