Development, applications and challenges of ReaxFF reactive force field in molecular simulations
As an advanced and new technology in molecular simulation fields, ReaxFF reactive force
field has been developed and widely applied during the last two decades. ReaxFF bridges …
field has been developed and widely applied during the last two decades. ReaxFF bridges …
Structure, Properties, and Applications of Silica Nanoparticles: Recent Theoretical Modeling Advances, Challenges, and Future Directions
B McLean, I Yarovsky - Small, 2024 - Wiley Online Library
Silica nanoparticles (SNPs), one of the most widely researched materials in modern science,
are now commonly exploited in surface coatings, biomedicine, catalysis, and engineering of …
are now commonly exploited in surface coatings, biomedicine, catalysis, and engineering of …
Development of a ReaxFF potential for carbon condensed phases and its application to the thermal fragmentation of a large fullerene
SG Srinivasan, ACT Van Duin… - The Journal of Physical …, 2015 - ACS Publications
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 …
describe the chemistry and dynamics of carbon condensed phases. Density functional …
Damage-tolerant 3D-printed ceramics via conformal coating
Ceramic materials, despite their high strength and modulus, are limited in many structural
applications due to inherent brittleness and low toughness. Nevertheless, ceramic-based …
applications due to inherent brittleness and low toughness. Nevertheless, ceramic-based …
Multi-scale modeling of gas-phase reactions in metal-organic chemical vapor deposition growth of WSe2
We present a multi-scale computational approach to model the gas-phase chemical kinetics
for Metal-Organic Chemical Vapor Deposition (MOCVD) of WSe 2 using W (CO) 6 and H 2 …
for Metal-Organic Chemical Vapor Deposition (MOCVD) of WSe 2 using W (CO) 6 and H 2 …
Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations
Detailed understanding of the reactions and processes which govern silicate–water
interactions is critical to geological, materials, and environmental sciences. Interactions …
interactions is critical to geological, materials, and environmental sciences. Interactions …
Semiclassical Multistate Dynamics for Six Coupled 5A′ States of O + O2
Dynamics simulations of high-energy O2–O collisions play an important role in simulating
thermal energy content and heat flux in flows around hypersonic vehicles. To carry out such …
thermal energy content and heat flux in flows around hypersonic vehicles. To carry out such …
Characterization of amorphous silica based catalysts using DFT computational methods
Much of our current understanding of catalytic activity is derived from materials with well-
defined structures, either molecular (ie, homogeneous catalysts) or extended, ordered solids …
defined structures, either molecular (ie, homogeneous catalysts) or extended, ordered solids …
The effect of time step, thermostat, and strain rate on ReaxFF simulations of mechanical failure in diamond, graphene, and carbon nanotube
As the sophistication of reactive force fields for molecular modeling continues to increase,
their use and applicability has also expanded, sometimes beyond the scope of their original …
their use and applicability has also expanded, sometimes beyond the scope of their original …
Heat transfer with interface effects in high-enthalpy and high-speed flow: Modelling review and recent progress
X Yang, G Xiao, Y Du, L Liu, D Wei, Y Gui - Applied Thermal Engineering, 2021 - Elsevier
Aerodynamics, aerothermodynamics and thermal protection system response in high-
enthalpy and high-speed flow is heat transfer with interface effects in nature. Modelling and …
enthalpy and high-speed flow is heat transfer with interface effects in nature. Modelling and …