Research Highlights

Deep learning crystal field parameters from thermodynamic observables

Discovery of deep neural net algorithm that extracts crystal field parameters in an efficient and unbiased way from thermodynamic results.

Visual of workflow from CNN input wavelet to crystal field parameter output.

Methyl-Driver Overhauser Dynamic Nuclear Polarization

A new dynamic nuclear polarization (DNP) mechanism has been discovered involving methyl rotation to mediate an Overhauser effect (OE).

Overhauser effect dynamic nuclear polarization visual

Characterizing the Solvation Characteristics of Deep Eutectic Solvents Composed of Active Pharmaceutical Ingredients

Solvation properties of active pharmaceutical ingredient-based deep eutectic solvents (API-DESs) were systematically studied. API-DESs were classified into different groups using their individual solvation interactions. Grouping of API-DESs can be used to interpret and explain their behavior in various chemical separations and material science.

Visual comparison of solvation interactions

Investigating the Solvation Interactions of Deep Eutectic Solvents Formed Using Choline Chloride and Polyalcohols

Solvation characteristics of deep eutectic solvents (DESs) comprised of choline salts as the hydrogen bond acceptor (HBA) and polyols as hydrogen bond donor (HBD) were thoroughly characterized using gas chromatography.

Characterizing the Solvation Interactions of Choline Chloride-based Deep Eutectic Solvents Employed in Separations

Solvation properties of choline chloride-based deep eutectic solvents (DESs) were thoroughly characterized using gas chromatography for the first time.

Solvent visuals and plot of hydrogen bond basicity versus dispersive-type interactions

Using a Chromatographic Pseudophase Model to Elucidate the Mechanism of Olefin Separation by Silver(I) Ions in Ionic Liquids

A three-phase chromatographic model treating silver(I) ions as a pseudophase is constructed and applied to investigate the olefin separation mechanism in silver(I) salt/ionic liquid (IL) mixtures. The partition coefficients and the values for enthalpy, entropy, and free energy of solvation of analytes are determined using the model.

Silver(I) ion-olefin interaction schematic and graph

3D Structures of Single Site Catalysts From the Ground Up

A robust method for determining the 3D structures of arbitrary silica-supported molecules is developed.

Visual 3D structures of the grafted Sc amidinate complex

Mechanochemical extraction of lithium at low temperature (MELLT) from chemical-grade domestic α-Spodumenes

CMI researchers at the Ames Laboratory conducted the activity for this highlight

Characterizing Olefin Selectivity and Stability of Silver Salts in Ionic Liquids Using Inverse Gas Chromatography

Long-term olefin selectivity offered by silver salt/ionic liquid (IL) mixtures is evaluated by inverse gas chromatography (IGC). The approach enables the separation media to be examined under various environmental conditions (e.g., different temperatures and gas streams) typically encountered when performing olefin separations.

Graphic with experimental scheme and retention of olefin and paraffin probes data chart.

Elucidating the Role of Hydrogen Bond Donor and Acceptor on Solvation in Deep Eutectic Solvents

Deep eutectic solvents comprised of ammonium/phosphonium salts and carboxylic acids have been characterized by inverse gas chromatography to understand their solvation interactions. Solute-solvent interactions are beneficial in understanding the performance of DESs in various chemical separations and catalysis.