We will be holding advanced AMS2018 hands-on workshops in China & Japan, in collaboration with our resellers and local universities. In China we will have two 2-day workshops in Beijing (22+23 October) and Dalian (24+25...
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...
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....
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...
Understanding of the structural, and kinetic behavior of the sulfur cathode materials are crucial for designing high performance Li-S batteries. In a recent study, ReaxFF molecular dynamics simulations has been utilized to study sulfur cathode...
Lithium released from the anode is a highly exothermic process in lithium-sulfur batteries, and as such can lead to reactions with the electrolyte. In a recent ReaxFF study, the lithium discharge from a single-walled carbon...
In Early 2011, researchers Rajeev Ahuja, Andreas Blomqvist and Peter Larsson at Uppsala University along with Pekka Pyykkö and Patryk Zaleski-Ejgierd at the University of Helsinki published the results of an extensive computational study on...