In this fifth video tip of the week, Ole presents a new and much improved way to calculate diffusion coefficients from molecular dynamics trajectories with AMS2022. Tutorials: Li ion diffusion coefficients, Li ion discharge profile
Fedor, Ole, and Thomas will give a 3-hours online workshop for the virtual winter school on 24 February, 2-5pm CET. Please register to participate and receive a demo license to follow along. In the 2020...
Modeling the sorption of gas molecules in densely packed bulk material can be a challenging task with standard molecular modeling methods like Molecular Dynamics (MD) or Monte Carlo (MC). This is especially true when the...
Check out the teaser video for the new eReaxFF tutorial to simulate electron transport.
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...
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.
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...
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...
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...
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...