MedeA ReaxFF - Simulate Chemical Reactions with High Resolution at Real Conditions

At-a-Glance

With MedeA®[1] ReaxFF computationally investigate chemical reactions in solid, liquids, and gases at the atomic scale, for spatial domains on the order of several nanometers and time ranges up to several nanoseconds. On demand the underlying molecular dynamics simulations explicitly consider temperature, pressure, and other extrinsic properties, such as applied electric fields.

Key Benefits

  • Applicability - Employ MedeA ReaxFF to predict structural and mechanical properties of materials and energetics of chemical processes and reactions in catalysis, batteries, fabrication of semiconducting devices, and many more

  • Coverage - MedeA ReaxFF provides parameters sets for about 50% of the chemical elements

  • Productivity - Fully integrated in the MedeA Environment to benefit from the versatile builders, flowchart and high-throughput capabilities, and smart post-processing of results

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Coverage of ReaxFF parameters set in MedeA

Key Features

  • MedeA ReaxFF fully utilizes the powerful molecular dynamics engine LAMMPS [2], the world’s leading molecular dynamics code for materials science

  • MedeA ReaxFF is based on the well established Reactive Force Field formalism [3] which is widely used by academic and industrial research and development institutions

  • MedeA ReaxFF accurately describes chemically reactive systems including formation and breaking of any chemical bonds (metallic, covalent, ionic, and electrostatic bonds)

  • The MedeA ReaxFF repository currently encompasses about 40 parameter sets to describe various materials classes such as

    • organic compounds, proteins, and polymers

    • fuels, explosives, propellants, and gases under very reactive conditions

    • metals and alloys

    • clays, zeolites, and other minerals and combinations thereof

  • MedeA ReaxFF is continuously extended and any additional parameter set that was published or custom generated can be easily imported

Required Modules

  • MedeA Environment

  • MedeA ReaxFF

  • MedeA LAMMPS (Part of the standard MedeA Environment)

Find Out More

Contact Materials Design to see MedeA ReaxFF in action in the following tutorials:

  • Running ReaxFF in MedeA

  • H2O Dissociation on ZnO Surface with ReaxFF

  • Deposition of O2 on Si Surface with reactive forcefields

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