[HTML][HTML] Insights into the thermal stability and conversion of carbon-based materials by using ReaxFF reactive force field: Recent advances and future directions
Molecular simulations based on reactive force-fields (ReaxFF) have been applied as a
powerful tool for exploring the dynamics evolution of complex carbonaceous materials. A …
powerful tool for exploring the dynamics evolution of complex carbonaceous materials. A …
Recent advances for improving the accuracy, transferability, and efficiency of reactive force fields
Reactive force fields provide an affordable model for simulating chemical reactions at a
fraction of the cost of quantum mechanical approaches. However, classically accounting for …
fraction of the cost of quantum mechanical approaches. However, classically accounting for …
Reactive molecular dynamics simulations of lysozyme desorption under Ar cluster impact
Using large gas cluster ion beams (Ar 1000-5000+), it is possible to desorb and transfer non-
volatile and active biomolecules (eg lysozymes, 14 kDa) for nanofabrication or mass …
volatile and active biomolecules (eg lysozymes, 14 kDa) for nanofabrication or mass …
Inhibition mechanism of CHF3 on hydrogen–oxygen combustion: Insights from reactive force field molecular dynamics simulations
Z Yang, Y Qiu, W Chen - Fire Safety Journal, 2024 - Elsevier
To mitigate the risks linked to hydrogen and oxygen (H 2–O 2) combustion through CHF 3
additives, Reactive Force Field Molecular Dynamics (ReaxFF MD) simulations are …
additives, Reactive Force Field Molecular Dynamics (ReaxFF MD) simulations are …
Molecular Dynamics Simulations of Soft and Reactive Landing of Proteins Desorbed by Argon Cluster Bombardment
Reactive molecular dynamics (MD) simulations were conducted to investigate the soft and
reactive landing of hyperthermal velocity proteins transferred to a vacuum using large argon …
reactive landing of hyperthermal velocity proteins transferred to a vacuum using large argon …
Millimeter-scale and billion-atom reactive force field simulation on Sunway Taihulight
P Gao, X Duan, T Zhang, M Zhang… - … on Parallel and …, 2020 - ieeexplore.ieee.org
Large-scale molecular dynamics (MD) simulations on supercomputers play an increasingly
important role in many research areas. With the capability of simulating charge equilibration …
important role in many research areas. With the capability of simulating charge equilibration …
Oxygen diffusion in platinum electrodes: A molecular dynamics study of the role of extended defects
Platinum serves as a model electrode in solid‐state electrochemistry and as the inert
electrode in redox‐based resistive random‐access memory (ReRAM) technology …
electrode in redox‐based resistive random‐access memory (ReRAM) technology …
LMFF: Efficient and scalable layered materials force field on heterogeneous many-core processors
LAMMPS is one of the most popular Molecular Dynamic (MD) packages and is widely used
in the field of physics, chemistry and materials simulation. Layered Materials Force Field …
in the field of physics, chemistry and materials simulation. Layered Materials Force Field …
Inertial extended-Lagrangian scheme for solving charge equilibration models
The inertial extended Lagrangian/self-consistent field scheme (iEL–SCF) has been adopted
for solving charge equilibration in LAMMPS as part of the reactive force field ReaxFF, which …
for solving charge equilibration in LAMMPS as part of the reactive force field ReaxFF, which …
Unraveling the Molecular Dynamics of Glucose Oxidase Desorption Induced by Argon Cluster Collision
The bombardment of a protein multilayer target by an energetic argon cluster ion beam
enables protein transfer onto a collector in the vacuum while preserving their bioactivity …
enables protein transfer onto a collector in the vacuum while preserving their bioactivity …