Research Highlights

Multiscale modeling of catalytic conversion reactions in linear nanopores: Anomalous pore diameter dependence of yield due to inhibited transport

A multiscale modeling framework is developed for catalytic conversion in narrow linear nanopores connecting high-fidelity molecular dynamics (MD), Langevin simulation of rare passing processes & coarse-grained (CG) stochastic modeling on experimental time- and length scales. Anomalous pore diameter dependence of yield is successfully predicted.

Catalytic conversion R to P in linear nanopores.

Hybrid Materials for the Stabilization Structure Control of Zero-Valent Single Atoms for Selective Catalysis

Only a small fraction of metals in most industrial catalysts are active, inefficiently utilizing critical materials. We developed a simple and cost‑effective strategy to anchor isolated platinum atoms onto hybrid organic-inorganic surfaces with molecular‑level precision.

New means to isolate Pt(0) single-atoms on oxides for catalysis process and systematic control over surface structures, resulting in high activity and selectivities process.

DNP-Enhanced 3D 17O NMR Reveals the Configurations of Catalytic Sites

Using dynamic nuclear polarization (DNP)-enhanced 17O NMR we showed that large numbers of quantitative internuclear distances could be determined to effectively triangulate the positions of atoms in a surface site. The new experiment can be easily applied to almost any surface site with minimal synthetic modification.

Experimental 1H-17O,13C correlation spectra.

Diversifying lithium supply, brines to hard-rock minerals: Mechanochemical and Vacuum-Induced Thermal Extraction of Lithium (MELLT/VITELiS)

CMI researchers at Ames National Laboratory conducted the research for this highlight

Infographic showing the VITELiS approach for Li-extraction from α-spodumene

NEAREST (Neutral Ligand-Based REE Separation Technology): scaling neutral-ligand REE separations with mixer settlers

CMI researchers at Oak Ridge National Laboratory conducted the research for this highlight

Schematic illustration of the initial separation stages: pre-equilibration of the DGA-6 solvent with HCl, extraction of heavy REEs (HREEs), and scrubbing of the HREE-loaded DGA-6 with concentrated NaCl to remove co-extracted HCl and light REEs (LREEs). Further optimization of flow rates and mixing rates is underway. Subsequent steps include (1) selective extraction of Nd-Pr with La-Ce remaining in the raffinate, and (2) selective scrubbing to recover individual REEs from the HREE-loaded DGA-6 solvent.

Bypassing electrolysis: one-step calciothermic route from Nd2O3 to Nd2Fe14B

CMI researchers at Ames National Laboratory conducted the research for this highlight

Room temperature M-H curve (2nd quadrant) for magnet made from the NdFeB powder (R07) prepared by Ca-RD route,

44 MG-Oe hot-roll-processed magnet

CMI researchers at Ames National Laboratory conducted the research for this highlight

Table shows magnetic properties of the NanoNeo magnet fabricated using the novel hot-roll method.

Evolution of Magnetic Fluctuations under Pressure in the Spin Triple Superconductor Candidate UTe2

Pressure-Temperature contour plot of the magnitude of anti-ferromagnetic fluctuation under pressure, together with the phase diagram.

Complex magnetism emerges from flat electronic bands

CMI leaders, technologies win R&D 100 Awards

CMI researchers at Ames National Laboratory and Oak Ridge National Laboratory conducted the activity for highlight