:orphan: .. status publishable .. product ReaxFF .. sectionauthor Rene .. SME Rene .. PR Rene .. TW Kathy .. date 2018 .. keywords: ReaxFF, reactive force fields, chemical reactions .. _ReaxFFDTS: |medea| |reaxff| - Simulate Chemical Reactions with High Resolution at Real Conditions -------------------------------------------------------------------------------------- .. admonition:: **At-a-Glance** With |medea|\ :sup:`®`\ [#TM]_ |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| |menvironment| to benefit from the versatile builders, flowchart and high-throughput capabilities, and smart post-processing of results .. figure:: /Datasheets/images/ReaxFF2.png :width: 3.5in :align: center Coverage of ReaxFF parameters set in |medea| Key Features ^^^^^^^^^^^^ * |medea| |reaxff| fully utilizes the powerful molecular dynamics engine *LAMMPS* [#LMPcanonical]_, the world's leading molecular dynamics code for materials science * |medea| |reaxff| is based on the well established Reactive Force Field formalism [#vanDuin2001]_ 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| |menvironment| * |medea| |reaxff| * |medea| |mlammps| |mstdenv| Related Modules ^^^^^^^^^^^^^^^^ * |medea| |deposition| * |medea| |comb3| Recommended Modules ^^^^^^^^^^^^^^^^^^^ * |medea| |mvasp| * |medea| |diffusion| * |medea| |viscosity| * |medea| |thermalconductivity| * |medea| |docking| * |medea| |amorphousbuilder| * |medea| |mtfull| * |medea| |htlaunchpad| .. add for a column break, adjust where needed .. raw:: latex \newpage 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 .. [#TM] |regTMinfo| .. [#LMPcanonical] S. J. Plimpton, *J. Comp. Phys.* **117**, 1 (1995) (`DOI `__) .. [#vanDuin2001] A. C. T. van Duin *et al.*, *J. Phys. Chem. A* **105**, 9396 (2001) (`DOI `__) .. only:: html :download: :download:`pdf `