(615h) Designing Selective Nanoporous Materials for VOC Capture Applied to Breath Diagnostics: Insights from Simulation and Experiments

There are numerous volatile organic compounds (VOCs) present in exhaled human breath. Different diseases or metabolic states produce unique profiles of some of these VOCs, providing a chemical fingerprint that has potential to be used as a diagnostic tool or provide insight to the health of the body. However, detecting these specific molecules in a complex mixture of air, water, CO₂, and other non-marker VOCs is a significant challenge. Metal-organic frameworks (MOFs) are porous crystalline materials consisting of inorganic nodes connected via organic linkers. MOFs offer a variety of pore sizes, pore shapes, and chemical properties, implying that they can be tailored to specific adsorption applications. We use high-throughput molecular simulation to design or choose sorbents tailored to adsorb specific target VOCs with high selectivity over competing molecules (e.g. water, CO₂). We also use simulation to find MOFs suitable for difficult isomer separations. We have identified and synthesized several promising MOFs with high selectivity for VOCs of interest—including some known to be indicators for COVID-19 -- and validated their adsorption capacity and selectivity in realistic synthetic breath streams.

We will also discuss diffusion properties of selected VOCs in several MOFs of interest and experimental tests of the chemical and thermal stability of these MOFs in humid environments.

SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525