Reaction kinetics
ACE and GRACE can be applied in reactive simulations to follow breaking and forming of chemical bonds. For example, carbon clusters are often formed during combustion of carbon-rich materials at high temperatures and pressures. The nucleation and growth process of molecular fullerenes from gas phase at high pressure and temperature was investigated with ACE potential for carbon. The simulations show a formation of small clusters that gradually coalesce into large fullerenes.
Another type of challenging simulations are those of fracture processes that require highly transferable models which are able to describe bond breaking processes under large and inhomogeneous stresses. At the same time, the models need to remain numerically efficient to be able to simulate large supercells with complex crack geometries at finite temperatures and over realistic time scales. Carbon ACE is one of few interatomic potentals that correctly describes brittle fracture of diamond.
