Reactive molecular dynamics

With the specialized atomistic potential in the reactive force field (ReaxFF) you can model chemical reactions in large-scale systems. In collaboration with the van Duin group, SCM has parallelized and significantly optimized the original ReaxFF code. Reactions in complex materials and chemical mixtures totaling hundreds of thousands of atoms can now be modeled on a modern desktop computer.

The ReaxFF module in the Amsterdam Modeling Suite includes many advanced options, including (re)parametrization tools to refine force fields or build new ReaxFF parameter sets. ReaxFF has been used over the past decade in various studies of complicated reactive systems, including combustion chemistry, polymers, nanoparticles, biological systems, surface chemistry, and batteries.

The latest development of ReaxFF, eReaxFF, allows for the explicit treatment of electrons and hence the study of large systems undergoing redox reactions.

• Advanced Molecular Dynamics and Monte Carlo simulations
• Various acceleration techniques for long timescale simulations
• Out of the box properties prediction, reaction network-  and trajectory analysis
• Extensive documentation: Tutorials, Workflows and Videos
• Includes all the latest parametersets
• (Re)parametrization tools to refine ReaxFF force fields or build entirely new ReaxFF parameter sets.
• Very fast, hybrid parallelization (MPI, openMP)
• Explicit electrons via eReaxFF

Li ion reduction at the graphene surface with eReaxFF

Ole shows how eReaxFF can be used to simulate the dynamics of explicit Li ion reduction at a graphene surface.

Sputtering quartz with Ar

A short simulation sputtering atoms from a SiO2 surface with Ar, to help simulate sputtering deposition.

Mechanical properties of thermoset polymers

Polymer modeling with ReaxFF: Stress-strain and mechanical failure of epoxy polymers. Tip: Check out our dedicated polymer modeling page for many more polymer modeling workflows and recipes.

Collective variable-driven hyperdynamics

Using the easy to set up collective variable-driven hyperdynamics, molecular dynamics simulations can be accelerated into the seconds(!) timescale.