SEARCH · Engineering Papers
Results for “AFFINITY”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Fragile Phases as Affine Monoids: Classification and Material Examples
Not Available
Aspects of the Neurospora crassa Sulfur Starvation Response Are Revealed by Transcriptional Profiling and DNA Affinity Purification Sequencing
Identification of nutrients present in the environment is a challenge common to all organisms. Sulfur is an important nutrient source found in proteins, lipids, and electron carriers that are required for the survival of filamentous fungi such as Neurospora crassa .
Electrocatalytic nitrate reduction: controlling adsorbate affinity to tailor reaction products
Every year, Haber-Bosch nitrogen fixation to form ammonia releases immense volumes of CO2. At the same time, nitrate contamination from untreated wastewater threatens human health across the US. Development of circular processes to efficiently upgrade waste nitrate for reuse is critical to sustainably address this growing environmental hazard. Electrochemical reduction of nitrate operates at ambient temperatures and pressures, and can leverage distributed renewable energy sources and water as a hydrogen source for ammonia production. However, current catalysts lack electron efficiency in reducing nitrate versus water, lack selectivity in forming ammonia as a product, or rely on expensive rare metals, making widespread implementation unfeasible. To overcome these limitations, this proposal seeks a mechanistic understanding of nitrate electrochemical reduction on earth abundant metals and their alloys, with the goal of identifying active-site properties that improve both Faradaic efficiency and product selectivity. This insight will extend to other electrocatalytic reductive process that compete with water reduction.
Affinity of LDR Organics to Cementitious Materials: Sorption and Leaching Tests
SRNL is working to identify and test the physiochemical interactions of organic contaminants of potential concern with minerals in grout/cementitious materials. Organic species may interact with cementitious minerals including slag, fly ash, cement, and other components/dopants like carbon in fly ash. The identification of such interactions will support the solidification process design, performance assessments for the chemicals of concern, and a proposed Resource Conservation and Recovery Act (RCRA) treatment variance the technology-based treatment standard specified for the Land Disposal Restriction (LDR) organics associated with Hanford tank waste. In FY24, a list of the 132 reasonably expected to be present LDR organics associated with Hanford tank waste (RPP-RPT-63493, Rev 1a) was screened by functional groups, octanol-water partitioning coefficients, and detection frequency in Hanford tank waste samples. A subset of 10 compounds spanning the identified properties were tested using sorption and leachate tests. These compounds were subject to traditional batch sorption tests and leaching tests on/from Cast Stone cementitious material with and without activated carbon (a potential organic adsorption additive). The tests have been completed and analysis is underway but as yet currently unavailable. The analytical results (and conclusions) will be included in a forthcoming revision to this report as soon as they are available
Affinity of LDR Organics to Cementitious Materials: Sorption and Leaching Tests
SRNL is working to identify and test the physiochemical interactions of organic contaminants of potential concern with minerals in grout/cementitious materials. Organic species may interact with cementitious minerals including slag, fly ash, cement, and other components/dopants like carbon in fly ash. The identification of such interactions will support the solidification process design, performance assessments for the chemicals of concern, and a proposed Resource Conservation and Recovery Act (RCRA) treatment variance specified for the Land Disposal Restriction (LDR) organics associated with Hanford tank waste. Inably expected to be present LDR organics associated with Hanford tank waste (RPP-RPT-63493, Rev 1a) was screened by functional groups, octanol-water partitioning coefficients, and detection frequency in Hanford tank waste samples. A subset of 10 compounds, spanning the identified properties, were tested using sorption and leachate tests. These compounds were subjected to traditional batch sorption tests and leaching tests on/from Cast Stone cementitious material with and without activated carbon (a potential organic adsorption additive). The interactions between organic compounds were observed in traditional batch sorption and modified Toxic Characteristic Leaching Procedure (TCLP) leachate tests for a surrogate Cast Stone material with and without an activated carbon addition. Specifically, phthalic acids (negatively charged) and 4-chloroaniline (polar) sorbed strongly to unmodified Cast Stone and a group of 3 phenolic compounds (2,4,6-Trichlorophenol, Pentachlorophenol, o-Cresol) were sorbed to and were retained by Cast Stone with a 1% activated carbon amendment.
Affinity of LDR Organics to Cementitious Materials and Activated Carbon
The Hanford site stores approximately 56 million gallons of radioactive and hazardous waste in underground storage tanks. The current low-activity waste (LAW) vitrification facility does not have the capacity to immobilize all of the LAW. Therefore, cementitious waste forms are being evaluated as a cost-effective supplemental waste treatment, focusing on the solidification/immobilization of Land Disposal Restricted (LDR) organics, which is currently not recognized by the Environmental Protection Agency (EPA) as a standard treatment method (40 CFR 268.42). Previous efforts by the EPA and waste management agencies have highlighted the potential for cementitious materials to retain certain organic species through physical (encapsulation) and chemical (sorption) interactions.
Uncertainty Quantification for Deep Learning Models in Protein-Ligand Binding Affinity Prediction
Explore the source record for details and available documents.
Characterization of a Metal-Resistant Bacillus Strain With a High Molybdate Affinity ModA From Contaminated Sediments at the Oak Ridge Reservation
Not Available
Drugsniffer: An Open Source Workflow for Virtually Screening Billions of Molecules for Binding Affinity to Protein Targets
The SARS-CoV2 pandemic has highlighted the importance of efficient and effective methods for identification of therapeutic drugs, and in particular has laid bare the need for methods that allow exploration of the full diversity of synthesizable small molecules. While classical high-throughput screening methods may consider up to millions of molecules, virtual screening methods hold the promise of enabling appraisal of billions of candidate molecules, thus expanding the search space while concurrently reducing costs and speeding discovery. Here, we describe a new screening pipeline, called drugsniffer, that is capable of rapidly exploring drug candidates from a library of billions of molecules, and is designed to support distributed computation on cluster and cloud resources. As an example of performance, our pipeline required ~40,000 total compute hours to screen for potential drugs targeting three SARS-CoV2 proteins among a library of ~3.7 billion candidate molecules.
Photodetachment energies of negative ions by ion cyclotron resonance spectroscopy - Electron affinities of neutral radicals
Ion cyclotron resonance spectroscopy technique for determining electrons photodetachment energy from negative ions in gas phase
Positive and negative ion-molecule reactions and the proton affinity of ethyl nitrate
Ethyl nitrate positive and negative ion-molecule chemistry investigated by ion cyclotron single/ double resonance techniques
Blood gases in hibernating and active ground squirrels - HbO2 affinity at 6 and 38 C
Venous and arterial blood gases in hibernating and normothermic ground squirrels, showing venous oxygen and carbon dioxide partial pressures reduction in hibernation
Photodissociative formation of ion pairs from molecular hydrogen and the electron affinity of the hydrogen atom
Explore the source record for details and available documents.
Geochemical affinities of cobalt and germanium toward metal, silicate, and sulfide phases at high temperature
Hydrothermal studies indicate that Co and Ge are strongly siderophile when metallic iron is in equilibrium with olivine at 900 C and 500 bars. If the metal is replaced by troilite (FeS), Ge is strongly lithophile whereas Co tends to concentrate in the sulfide phase. If iron meteorites were formed in a core derived from the sulfide phase, they would be depleted in Ge but retain Co.
Heavy element affinities in Apollo 17 samples
Pb-204, Bi, Tl, and Zn in samples from the Apollo 17 site exhibit relationships not found in samples from other sites. Pb-204, Tl, and Zn in residues remaining after dilute acid leaching are correlated with one another. Orange soil 74220, which is enriched in Pb-204, Tl, and Zn, is included in these relationships. In addition, the submicron metallic phase generally associated with agglutinate formation is correlated with all three of these elements; this relationship has already been reported for Pb-204 in other samples. Thus, orange soil and agglutinates appear to be involved in concentrating heavy volatile metals. A process other than mixing is required to account for this. As a consequence of the isolation of the landing site by the surrounding massifs, local supply and recycling of volatile trace elements in soils may account for some of the interelement relations.
Many-body perturbation theoretical studies of the dipole moments, polarizabilities, and electron affinities of LiF and BeO
Explore the source record for details and available documents.