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At least 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

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.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

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.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1974

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.

Wai, C. M.↗
NASA NTRS1975

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.

Allen, R. O., Jr.↗
NASA NTRS1980

Conditions of origin of natural diamonds of peridotite affinity

Studies of mineral inclusions in natural diamonds and rare diamondiferous xenoliths from kimberlites show that most diamonds are associated with a dunite or harzburgite paragenesis. The diamondiferous periodites and dunites have predominantly coarse or tabular textures that suggest low-temperature (less than 1100 C) equilibration. Application of the K(D) Fe/Mg(Ga/Ol) geothermometer of O'Neill and Wood to analytical data for the minerals in these rocks shows that most have equilibrated below 1100 C. Application of this thermometer to pairs of olivine and garnet crystals included in individual diamonds indicates that the diamonds have crystallized in the range 900-1300 C, with a majority of estimated equilibration temperatures falling in the range below 1150 C. Comparison of these estimates of equilibration temperature with the zone of invariant vapor composition solidus for kimberlite and garnet lherzolite determined by Eggler and Wendlandt (1979) suggests that many diamonds may have formed in subsolidus events.

Boyd, F. R.↗
NASA NTRS1984

The fundamental constants of orthotropic affine plate/slab equations

The global constants associated with orthotropic slab/plate equations are discussed, and the rotational behavior of the modulus/compliance components associated with orthotropic slabs/plates are addressed. It is concluded that one cluster constant is less than or equal to unity for all physically possible materials. Rotationally anomalous behavior is found in two materials, and a simple inequality which can be used to identify regular or anomalous behavior is presented and discussed in detail.

Brunelle, E. J.↗
NASA NTRS1989

On the electron affinity of Au3

The EA of Au3 is estimated to be 3.93 eV. The calculations also show that the feature in the photodetachment spectrum at about 2 eV electron binding energy is due to a two-photon process involving fragmentation of Au3(-) to Au and Au2(-) and subsequent photodetachment of Au2(-). Au3 is found to have a 2B2 ground state that is only slightly distorted from an equilateral triangle.

Bauschlicher, Charles W., Jr.↗