October 1, 2018 — Scientists from the Critical Materials Institute used the Titan supercomputer and Eos computing cluster at Oak Ridge National Laboratory to analyze designer molecules that could increase the yield of rare earth elements found in bastnaesite, an important mineral for energy and technology applications. To utilize these rare earth—predominantly cerium—bastnaesite must first be separated from the surrounding ore of rocky minerals like calcite. Using quantum and molecular computing programs, researchers identified collector molecules that preferentially bind to metal ions on the bastnaesite surface. Through supercomputing, X-ray diffraction and surface calorimetry, researchers further discovered that displacing adsorbed water on bastnaesite and calcite surfaces is critical to collector binding, because it enables ligands to recognize the structural differences between the two minerals. They estimate that designer collectors could improve bastnaesite recovery by 50 percent via a process known as froth flotation, potentially lowering the cost of mining.