Highlights with ‘Parametrization’

A ReaxFF force field for sodium intrusion in graphitic cathodes

5 December 2016

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

10 October 2016

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...