Highlights with ‘ReaxFF’

ReaxFF – Analyze surface reactions

In the ReaxFF development version it is now possible to detect if a molecule is adsorbed to a surface and even distinguish between different adsorbed species. The new species detection allows for an easy tracking of...

Tutorial: epoxy polymers mechanical properties

In a recent study by Matthew S. Radue and coworkers,  experimental and theoretical methods were combined nicely to demonstrate the applicability of the ReaxFF potential for the prediction of mechanical properties of highly cross-linked epoxy polymers....

Visualization of local temperatures and other atomic properties with ADFmovie

Local temperature averaging in ReaxFF ReaxFF (development version r63428) can now calculate atomic temperatures and spatial averages thereof. Atomic temperatures are saved to the trajectories per default whilst the averaging is activated by the presence...

Tutorial: Battery Discharge Voltages with Grand Canonical Monte Carlo / ReaxFF

A brand new advanced ReaxFF tutorial is now available: Learn how you can combine grand canonical monte carlo simulations with ReaxFF and, with just a little bit of PLAMS, calculate discharge voltage profiles. The discussed systems and...

Tutorial: Li-ion diffusion coefficients with ReaxFF

We have set up an advanced tutorial in which we discuss how to calculate Li-Ion diffusion coefficients with ReaxFF in (dense) materials both directly from a trajectory and by means of extrapolation from high temperatures....

Discuss computational chemical engineering at WCCE10

Ole and Nick will represent SCM at the 10th World Congress of Chemical Engineering, held in Barcelona from 1-5 October. At the SCM booth at the Expoquimia (2-6 October) they will happily demo ReaxFF for studying...

Developers Tomáš Trnka (ReaxFF) and Nick Austin (COSMO-RS) join SCM

The SCM team is very pleased to welcome Dr. Tomáš Trnka and Dr. Nick Austin per 1 September 2017, as Horizon 2020 SME innovation associates. Tomáš is finalizing his PhD in biomolecular chemistry with Prof....

A ReaxFF force field for sodium intrusion in graphitic cathodes

A new force field has been developed to study sodium interactions in carbonaceous materials, using the MCFF Optimizer on ADF energies and MDC-q charges. With this force field important processes in sodium ion batteries and aluminium electrolysis...

Hydrogen embrittlement of steels: a ReaxFF study

Hydrogen embrittlement substantially decreases the mechanical strength of metallic systems, such as carbon steels, often leading to catastrophic failures in these materials. This is a particular problem for materials exposed to hydrogen, in particular the...

Dyes on TiO2: ReaxFF + TDDFT study

Reactive Molecular Dynamics simulations with ReaxFF have been used successfully in combination with Time-Dependent Density Functional Theory (TDDFT) calculations to disclose structural features, aggregation characteristics, dynamics and spectroscopic properties of an organic dye adsorbed on a...