Highlights with ‘GCMC’

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...

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...

Advanced ReaxFF workshop materials, faster visualization of many atoms

The workshop materials from the advanced 2-day ReaxFF hands on workshop organized by NSCCS are now available. They include examples for accelerated dynamics (fbMC), grand canonical monte carlo and force field fitting with MCFF. Although...

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...

ReaxFF molecular dynamics simulations on lithium sulfur batteries

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...