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Rempe, Susan

Publications and source records attributed to Rempe, Susan.

16 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Hydrophobic Nanoconfinement Enhances CO 2 Conversion to H 2 CO 3

Understanding the formation of H 2 CO 3 in water from CO 2 is important in environmental and industrial processes. Although numerous investigations have studied this reaction, the conversion of CO 2 to H 2 CO 3 in nanopores, and how it differs from that in bulk water, has not been understood. We use ReaxFF metadynamics molecular simulations to demonstrate striking differences in the free energy of CO 2 conversion to H 2 CO 3 in bulk and nanoconfined aqueous environments. We find that nanoconfinement not only reduces the energy barrier but also reverses the reaction from endothermic in bulk water to exothermic in nanoconfined water. Also, charged intermediates are observed more often under nanoconfinement than in bulk water. Stronger solvation and more favorable proton transfer with increasing nanoconfinement enhance the thermodynamics and kinetics of the reaction. Here our results provide a detailed mechanistic understanding of an important step in the carbonation process, which depends intricately on confinement, surface chemistry, and CO 2 concentration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Inhibitors for targeting flaviviruses

The present invention relates to methods for identifying candidate therapeutics for a disease caused by a viral envelope protein. In particular, the method can include contacting a test envelope protein with the candidate and determining its activity.

Kent, Michael S.↗
DOE OSTI2021

CB10412: Bulk CWA Destruction

The objective of this project was to eliminate and/or render bulk agent unusable by a threat entity via neutralization and/or polymerization of the bulk agent using minimal quantities of additives. We proposed the in situ neutralization and polymerization of bulk chemical agents (CAs) by performing reactions in the existing CA storage container via wet chemical approaches using minimal quantities of chemical based materials. This approach does not require sophisticated equipment, fuel to power generators, electricity to power equipment, or large quantities of decontaminating materials. By utilizing the CA storage container as the batch reactor, the amount of logistical resources can be significantly reduced. Fewer personnel are required since no sophisticated equipment needs to be set up, configured, or operated. Employing the CA storage container as the batch reactor enables the capability to add materials to multiple containers in a short period of time as opposed to processing one container at a time for typical batch reactor approaches. In scenarios where a quick response is required, the material can be added to all the CA containers and left to react on its own without intervention. Any attempt to filter the CA plus material solution will increase the rate of reaction due to increased agitation of the solution.

36 MATERIALS SCIENCE↗