General

ReaxFF is an engine for modeling chemical reactions with atomistic potentials based on the reactive force field approach developed by Prof. Adri van Duin and coworkers. SCM has modernized, parallelized and greatly optimized the original ReaxFF program.

See also

Version History

New in ReaxFF 2027

New force fields were added in AMS2027:

  • Force fields for lithium and lithium oxide materials for battery modeling

  • Force fields for doped manganese oxide catalysts

  • Force fields for boron nitride nanostructures and nanotubes

  • Force fields for 2D TMD and TMD-C materials

  • eReaxFF force field for modeling solid oxide electrolysis at non-zero voltage

  • Force field for Pt-catalyzed propane dehydrogenation

  • Force field for TTIP decomposition in molecular beam epitaxy

  • Force field for modeling brazing at ceramic-metal surfaces

  • Force fields for CaCl2 and MgCl2 salt hydrates in thermochemical energy storage

  • Dispersion-corrected force fields for describing vapor-liquid equilibria of water and CO2

New in ReaxFF 2026

New force fields were added in AMS2026:

  • Force field for modeling dry and wet silicon oxidation including ISSG in ALD

  • Force field for modeling LiMnO batteries

  • Force field for modeling corrosion of NiCr alloys in molten FLiNaK salts

  • Force field for mixed-ion CsPbIBr perovskites

New in ReaxFF 2025

New force fields were added in AMS2025:

  • Force field for boron nitride ALD

  • Force field for hydrolysis of MOFs

  • Force field for modeling earth materials at high temperatures and pressures

  • Force field for modeling Ni-Al superalloys

  • Force field for modeling metal-intercalated 2D bilayers

New in ReaxFF 2024

New force fields were added in AMS2024:

  • Force field for modeling SiC anodes in lithium-ion batteries

  • Force field for modeling passivation in magnesium-ion batteries

  • Force field for modeling hydrogen blistering of ruthenium mirror caps in EUV lithography equipment

New in ReaxFF 2023

New in ReaxFF 2022

  • Use On-the-fly re-parametrization of ReaxFF parameters during MD with ParAMS

  • New force fields for modeling MOCVD growth of In or Ga films

  • New force field for modeling silica etching

  • New force field for modeling the dynamic cracking of silicon crystals

  • New force field for modeling wet tribochemical wear in silicon

  • New force field for NASICON-LATP lithium ion solid electrolytes

  • New force fields for aqueous electrolytes

  • New force field for ruthenium catalysts

  • New force field for NiCr alloys

  • New force field for CsPbI perovskites

  • New force field for modeling MAS glasses

  • New force field for 2D-WS2

New in ReaxFF 2021

  • Train your own force fields using the ParAMS tool

  • New force fields for modeling silica (thermal stability, defect formation, tribology)

  • New force fields for metal-organic frameworks

  • New force fields for molten metals

  • New force fields for solid oxide fuel anodes

  • New force field for ceria catalysts

  • New force field for copper catalysts

  • New force field for modeling carbonization of polymers (PBO/PAN)

  • New eReaxFF force field for Ag nanoclusters

  • New force field for carbon/silicon-based lubricants

  • New force fields for aqueous electrolytes

New in ReaxFF 2020

ReaxFF is now available as an engine in the AMS driver. This means that all tasks that can be performed with the AMS driver are also available for ReaxFF. The new ReaxFF engine will be used by default when setting up simulations with the AMSGUI.

For more information, see Old Standalone ReaxFF.

Other new features:

Note

Development of the old standalone ReaxFF program has stopped.