Design, Realization, and Applications of Gas and Ion Separation Materials

Explore the design, realization, and applications of gas and ion separation materials in this 54-minute AVS e-Talk. Delve into the world of nanoporous crystalline materials, particularly metal-organic frameworks (MOFs), and their potential for challenging molecular separations. Learn about the synergistic approach involving predictive molecular modeling, experimental synthesis, and advanced testing for rapid material discovery. Discover how density functional theory (DFT) calculations are used to measure binding energies of gases on coordinatively unsaturated metal sites in MOFs. Examine the structure-property relationship of selective adsorption in MOFs and their applications as adsorbents and direct electrical readout sensors. Follow the journey from early career, geo-inspired research on CSTS for radioactive ion selectivity and capture to mid-career, computationally designed MOFs for ambient oxygen separations from air. Gain insights into the computational and experimental validation processes, including IR and thermal data analysis, emission data per unique metal centers, and the use of DFT modeling to explain UNCAGE/ME relationships. Explore the effects of cluster fluorination on framework stability and its impact on acid gas binding energies and MOF selectivities. Understand the importance of custom test fixtures for long-term exposures and electrical testing in advancing MOF research and development.

AVS e-Talk Series
Disclaimers & Copyright
Nanoporous Gas Adsorption Materials
Background: Nanoscale Materials for bulk scale applications
Early Career, Geo-Inspired: CSTS for Rad Ion High Selectivity and Capture (TRL 1-9)
Midcareer, Computationally Designed: MOF for Ambient O, Separations from Air. (TRL 1-7...)
Computationally Driven, Experimentally Validated, Rapid Materials Discovery.
Y-DOBDC: IR and thermal data showing nanopore adsorption of NO, species
Emission data per unique metal centers, Quenching with NO, adsorption
Use of DFT modeling to explain structure-property UNCAGE/ME relationships of RE-DOBDC MOF
Binding energies calculated indicating framework connectivity defines preferential gas binding
III. Enhanced Framework Stability via Cluster Fluorination
Calculated Changes of Fluorine incorporation into MOF Structures
19F Experiments on Y-DOBDC
F-cluster in Y-DOBDC MOFs: no anticipated effect on Acid Gas Binding Energies and MOF Selectivities
Custom Test Fixtures for Multiple & Simultaneous Long-Term Exposures and Electrical Testing
RE-DOBDC MOF: Conclusions, Highlights and Future Research
Questions? Thank you
Technical Meetings (cont.)
REMINDER