[HTML][HTML] The ReaxFF reactive force-field: development, applications and future directions
The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, developing and optimizing material properties. Methods based on the principles …
exploring, developing and optimizing material properties. Methods based on the principles …
Classical molecular dynamics on graphics processing unit architectures
Á Jász, Á Rák, I Ladjánszki… - Wiley Interdisciplinary …, 2020 - Wiley Online Library
Molecular dynamics (MD) has experienced a significant growth in the recent decades.
Simulating systems consisting of hundreds of thousands of atoms is a routine task of …
Simulating systems consisting of hundreds of thousands of atoms is a routine task of …
Atomistic study on the origins of the anisotropic lithiation behaviors of the silicon anode using the reactive force field based molecular dynamics simulations
LY Pan, CL Kuo - Acta Materialia, 2024 - Elsevier
Abstract We employed the Reactive-Force-field (ReaxFF) based molecular dynamics
simulations to investigate the lithiation mechanisms and anisotropic lithiation behaviors of …
simulations to investigate the lithiation mechanisms and anisotropic lithiation behaviors of …
Development and Applications of the ReaxFF Reactive Force Field for Biological Systems
The ReaxFF method has been successfully applied to study a wide range of chemistries in
the fields of materials and biomolecular science, eg, hydrocarbons, metal/metal oxides …
the fields of materials and biomolecular science, eg, hydrocarbons, metal/metal oxides …
Performance optimization of reactive molecular dynamics simulations with dynamic charge distribution models on distributed memory platforms
KA O'Hearn, A Alperen, HM Aktulga - Proceedings of the ACM …, 2019 - dl.acm.org
Reactive molecular dynamics (MD) simulations are important for high-fidelity simulations of
large systems with chemical reactions. Iterative linear solvers used to dynamically determine …
large systems with chemical reactions. Iterative linear solvers used to dynamically determine …