Investigating Iron Ions
Highly charged ions in solution play key roles in carbon sequestration, the stability of nanoparticles, and in the transport of toxic materials. A new parameter-free first principles computer simulation, incorporated in NWChem, provides data on such ions. A recent simulation using NWChem was applied to study high spin 3d5 Fe3+ surrounded by 64 water molecules. Using the simulations and underlying molecular theory, researchers from University of California at San Diego and EMSL predicted key ion/solution interactions, which could improve understanding and eventual of control of key reactions. The results from this study agreed extremely well with experiments conducted by others.