Highlights with ‘ReaxFF’

New video: electron transport with eReaxFF

Check out the teaser video for the new eReaxFF tutorial to simulate electron transport.

Thermal and mechanical properties of Ni-Cr alloys with ReaxFF

Understanding the temperature-dependent mechanical strength and physical properties such as elastic constants and the thermal response is essential for the applications of metallic alloys. While ReaxFF force fields for transition metals have been successfully applied...

ReaxFF videos on polymer properties: CTE, Tg

Have a look at these two new videos demonstrating the tutorials for modeling the glass transition temperature and the thermal expansion coefficients of thermoset polymers.

Reversing fatigue in carbon-fiber reinforced vitrimer composites

To address the irreversibility of fatigue in polymer composites, a recent study showed that vitrimeric polymers can be used to reverse the fatigue damage through topological rearrangement of the marcomolecular network, self-healing the polymers. To...

Advanced ReaxFF workshop

On 8-9 December an advanced ReaxFF workshop will be held in person in Ghent as well as virtually. The workshop is part of the training series for the AutoCheMo ITN, however, we encourage active participation from other...

Video: LiS battery discharge profiles with ReaxFF-GCMC

Check out the latest advanced tutorial video by Ole on modeling the battery discharge process. The discharge process of a LiS battery is simulated using ReaxFF in a Grand Canonical Monte Carlo scheme. Volume changes...

Capacitive mechanism of birnessite uncovered by experiments and simulations

The adsorption and intercalation of ions from the electrolyte into the interlayers of the electrode material is a key process in electrochemical energy storage. It is described by two adsorption extremes: 1) adsorption involving mainly...

Insights into the instabilities of halide perovskite with ReaxFF

Halide perovskites have attracted enormous attention over the recent years. The combination of their high conversion efficiencies, low production costs, and ease of fabrication make them ideal candidates for use in solar cell technology. Despite...

AMS2021: automatic reaction pathways, new excited state functionality

The SCM team is happy to announce the 2021.1 release of the Amsterdam Modeling Suite. This release features new potential energy surface exploration tools to automatically locate minima, transition states, and binding sites with all...

AMS2020 released: ML Potentials, G0W0, QM/MM, multiple COSMO-RS species

The SCM team is proud to present the Amsterdam Modeling Suite 2020. Read the release notes for more details. A fast G0W0 and RPA implementation is available in ADF. Furthermore, ADF has been fully integrated...