CMI scientists at Ames Laboratory, Iowa State University and industry collaborator Supramolecular Design Institute conducted this research.
Achievement
Molecular-mechanics computer model now extended to accurately predict the metal complex structure of more ligands with application in rare earth separation.
Impact
- The design of pre-engineered ligands significantly accelerated from years to months:
- By avoiding trial and error approach, new ligand development time and cost reduced by order of magnitude
Approach
- Using empirical relationships and crystal-structure data , algorithms developed predict the structures of metal complexes with new ligands
- New algorithms now added to CMI’s MENGINE software, available for download at no cost
- MENGINE software performance validated by comparing calculated geometries with experimental data