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At least 37 records · Page 2
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 OSTI2025

Catching Fullerenes: Synthesis of Molecular Nanogloves

Abstract Herein, we report the synthesis of a new series of rigid, all meta ‐phenylene, conjugated deep‐cavity molecules, displaying high binding affinity towards buckyballs. A facile synthetic approach with an overall combined yield of approximately 53% in the last two steps has been developed using a templating strategy that combines the general structure of resorcin[4]arene and [12]cyclo‐ meta ‐phenylene. These two moieties are covalently linked via four acetal bonds, resulting in a glove‐like architecture. 1 H NMR titration experiments reveal fullerene binding affinities ( K a ) exceeding ≥10 6 M −1 . The size complementarity between fullerenes and these scaffolds maximizes CH⋯π and π⋯π interactions, and their host:guest adduct resembles a ball in a glove, hence their name as nanogloves. Fullerene recognition is tested by suspending carbon soot in a solution of nanoglove in 1,1,2,2‐tetrachloroethane, where more than a dozen fullerenes are observed, ranging from C 60 to C 96 .

Mirzaei, Saber [Department of Chemistry Rice Unive↗
NASA NTRS1985

Vibrations of circular orthotropic plates in affine space

The vibration of an initially compressed plate having a circular geometry and orthotropy is examined in an affine space. The classical linear plate theory and Hamilton's principle are employed. The equations of motion of the plate are particularly simple in the chosen affine space, permitting a free-vibration study of the entire spectrum of composite materials with polar orthotropy. Approximate but very accurate standing-wave-type mode shapes are used in solving the essentially double eigenvalue problem to determine the effects of midplane forces on the vibration frequencies of the plate. The results indicate that the affine-space frequency increases with increasing stiffness ratio but decreases with increasing midplane compression. It is also discovered that, contrary to the trends observed for rectangular geometry and orthotropy by Oyibo (1981), Brunelle (1982), and Brunelle and Oyibo (1983), the affine-space frequency increases with increasing generalized Poisson's ratio.

Oyibo, G. A.↗
DOE OSTI2023

Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism

We describe the relationship between the GW approximation and various equation-of-motion (EOM) coupled-cluster (CC) theories. We demonstrate the exact equivalence of the G0W0 approximation and the propagator theory for an electron–boson problem in a particular excitation basis. From there, we establish equivalence within the quasi-boson picture to the IP+EA-EOM unitary CC propagator. We analyze the incomplete description of screening provided by the standard similarity-transformed IP+EA-EOM-CC and the recently introduced G0W0 Tamm–Dancoff approximation. We further consider the approximate decoupling of IP and EA sectors in EOM-CC treatments and devise the analogous particle–hole decoupling approach for the G0W0 approximation. Finally, we numerically demonstrate the exact relationships and magnitude of the approximations in the calculations of a set of molecular ionization potentials and electron affinities.

Chemistry↗
NASA NTRS2002

Reliable Real-Time Solution of Parametrized Partial Differential Equations: Reduced-Basis Output Bound Methods

We present a technique for the rapid and reliable prediction of linear-functional outputs of elliptic (and parabolic) partial differential equations with affine parameter dependence. The essential components are (i) (provably) rapidly convergent global reduced basis approximations, Galerkin projection onto a space W(sub N) spanned by solutions of the governing partial differential equation at N selected points in parameter space; (ii) a posteriori error estimation, relaxations of the error-residual equation that provide inexpensive yet sharp and rigorous bounds for the error in the outputs of interest; and (iii) off-line/on-line computational procedures, methods which decouple the generation and projection stages of the approximation process. The operation count for the on-line stage, in which, given a new parameter value, we calculate the output of interest and associated error bound, depends only on N (typically very small) and the parametric complexity of the problem; the method is thus ideally suited for the repeated and rapid evaluations required in the context of parameter estimation, design, optimization, and real-time control.

Prudhomme, C.↗
DOE OSTI2025

Preferential adsorption of noble gases in zeolitic tuff with variable saturation: A modeling study of counter-intuitive diffusive-adsorptive behavior

Noble gas transport through geologic media has important applications in the prediction and characterization of measured gas signatures related to underground nuclear explosions (UNEs). Retarding processes such as adsorption can cause significant species fractionation of radionuclide gases, which has implications for measured and predicted signatures used to distinguish radioxenon originating from civilian nuclear facilities or from UNEs. Accounting for the effects of variable water saturation in geologic media on tracer transport is one of the most challenging aspects of modeling gas transport because there is no unifying relationship for the associated tortuosity changes between different rock types, and reactive transport processes such as adsorption that are affected by the presence of water likewise behave differently between gas species. In this study, we perform numerical diffusive-adsorptive transport simulations to estimate gas transport parameters associated with bench-scale laboratory diffusion cell experiments measuring breakthrough in zeolitic and non-zeolitic rocks for a gaseous mixture of xenon, krypton, and SF 6 at varying degrees of water saturation (S w ). Counter-intuitive transport behavior was observed in the zeolitic rock experiments whereby breakthrough concentrations were significantly higher when the core was partially saturated (S w = 17 %) than under dry (S w = 0 %) conditions. Breakthrough of xenon was especially retarded in the dry core – likely due to comparatively high affinity of xenon for zeolitic adsorption sites – and estimated effective diffusion coefficients for all gases were approximately an order of magnitude lower than what is predicted by porosity-tortuosity models. We propose the counter-intuitive behavior observed is because water infiltration of zeolite nanopores reduces both the adsorptive capacity of the rock and the tortuosity of connected flow paths. We developed a two-site competitive kinetic Langmuir adsorption reaction for the porous media transport simulator in order to constrain transport parameters within zeolitic tuff, where differential adsorption to zeolite and non-zeolite pores was observed. We determined that liquid saturation-dependent diffusive-adsorptive transport is affected by subtle and at times competing processes that are specific to different gases, which have a significant overall influence on effective transport parameters.

58 GEOSCIENCES↗
NASA NTRS1994

More shock recovery experiments on mesosiderite analogs

Mesosiderites, a small but unique group of stony-iron meteorites with affinities to howardites, eucrites, and pallasites, remain enigmatic in terms of their petrogenesis. They are composed of approximately equal weight proportions of Fe-Ni metal plus troilite and gabbroic, basaltic, and orthopyroxenitic materials. The metal and silicates, which display variable grain sizes and shapes, are delicately intermingled, forming irregular grain boundaries that have been attributed to a wide range of origins from subsolidus metamorphism to supersolidus igneous processes. Perhaps the most relevant question regarding the petrogenesis of mesosiderites is: what is the source and duration of heating that could produce the unequilibrated textures and chemistry of these meteorites? A leading candidate appears to be impacts of metallic core fragments with a differentiated asteroidal surface. This provides not only a suitable source of heat, but also the metal component uniquely required by mesosiderites. A series of shock recovery experiments on mesosiderite analogs has been continued. Textural and chemical similarities have been found that support an impact-derived origin for these unusual meteorites.

Rowan, L. R.↗
NASA NTRS2011

Disturbances in the Isotopic Record of Asuka 881394

Asuka 881394 is a unique achondrite with a granulitic texture, very calcic approximately An(sub 98) plagioclase, and pigeonite that has not inverted to orthopyroxene. First thought to be a eucrite, recent Oisotopic studies show it has a closer affinity to angrites . Initial isotopic studies provided evidence for now extinct A-26, Mn-53, and Sm-146. A recent study confirmed an early chronology with an absolute Pb-207 - Pb-206 age of 4566.5 +/- 0.2 Ma, a new measurement of the Al-Mg formation interval as 3.7 +/- 0.1 Ma since Al-26/Al-27 = approximately 4.63 x 10(exp -5) for the E60 CAI, and a Mn-Cr formation interval of -6.0 +/- 0.2 Ma relative to LEW86010 ("LEW"). Absolute ages relative to age anchors presented by were 4563.4 +/- 0.2 Ma by Al- Mg and 4564.6 +/- 0.5 Ma by Mn-Cr. These ages are in good, but not perfect, agreement with the Pb-207 - Pb-206 age. Perhaps the most direct comparison of the early chronology of A881394 as determined by various workers is provided by reported Al-26/Al-27 values of 1.18 +/- 0.14, 1.28 +/- 0.07, and 2.1 +/- 0.4 x 10(exp -6). Analyses of mineral separates by TIMS and MC-ICPMS6] agree well, but the higher value obtained by in situ SIMS analysis is significant in light of the slight inconsistency between absolute ages inferred from the short-lived chronometers and the Pb-207 - Pb-206 age. We examine the possibility that inconsistencies in the earliest fine-scale chronology of Asuka 881394 may be related to isotopic "disturbances" observed in Ar-39 - Ar-40, Rb-97 - Sr-87, and Sm-147 - Nd-143 chronometers.

Nyquist, L. E.↗
NASA NTRS1993

Chaunskij: The most highly metamorphosed, shock-modified and metal-rich mesosiderite

The 1990 g Chaunskij meteorite was found in 1985 and classified as an anomalous ungrouped iron. It contains approximately 10 vol. percent mono- and polymineralic troilite-phosphate-silicate inclusions, microns to centimeters in size. We proposed its affinity with mesosiderites; here we present mineralogical, chemical, and isotopic data establishing that Chaunskij is the most highly metamorphosed, shock-modified, and metal-rich of the mesosiderites. The most striking manifestation of metamorphism in Chaunskij is the presence in it of a cordierite-bearing assemblage substituting for basalt lithology.

Petaev, M. I.↗
DOE OSTI2025

Leveraging Artificial Intelligence to Predict Novel Eutectic Alloys

The goal of this project was to train an artificial neural network (ANN) to predict the fractional composition and melting point of eutectic alloys using fundamental atomic properties as inputs. The fundamental properties considered include atomic number, atomic weight, atomic radius, valence electron concentration, electronegativity, and electron affinity. The project involved several phases, starting with data preparation, where phase diagram data was harvested from the ASM International database. Approximately 1300 binary eutectics were collected and cleaned to ensure relevance and accuracy. A regression model was selected for training, utilizing a rectified linear unit as the activation function. Various model configurations were evaluated for predictive accuracy, with validation techniques employed to ensure robustness. The model demonstrated predictive capabilities above random guessing and was able to achieve up to 11% accuracy under certain conditions. An ablative test identified atomic radius and valence electron concentration as critical inputs for model performance. Incorporating the melting point of atomic constituents improved accuracy significantly, although ultimately the model’s predictive capability still fell short of the 80% target. This report details the methodology, results, and implications of the research, contributing to the understanding of employing artificial intelligence to predict the phase transition behavior of eutectic alloys.

36 MATERIALS SCIENCE↗
NASA NTRS1988

The electrokinetic behavior of calcium oxalate monohydrate in macromolecular solutions

Electrophoretic mobilities were measured for calcium oxalate monohydrate (COM) in solutions containing macromolecules. Two mucopolysaccharides (sodium heparin and chrondroitin sulfate) and two proteins (positively charged lysozyme and negatively charged bovine serum albumin) were studied as adsorbates. The effects of pH, calcium oxalate surface charge (varied by calcium or oxalate ion activity), and citrate concentration were investigated. All four macromolecules showed evidence for chemical adsorption. The macromolecule concentrations needed for reversing the surface charge indicated that the mucopopolysacchrides have greater affinity for the COM surface than the proteins. The amount of proteins that can chemically adsorb appears to be limited to approximately one monomolecular layer. When the surface charge is high, an insufficient number of proteins can chemically adsorb to neutralize or reverse the surface charge. The remaining surface charge is balanced by proteins held near the surface by longer range electrostatic forces only. Citrate ions at high concentrations appear to compete effectively with the negative protein for surface sites but show no evidence for competing with the positively charged protein.

Curreri, P. A.↗
DOE OSTI2021

Paclitaxel loading in cationic liposome vectors is enhanced by replacement of oleoyl with linoleoyl tails with distinct lipid shapes

Abstract Lipid carriers of hydrophobic paclitaxel (PTX) are used in clinical trials for cancer chemotherapy. Improving their loading capacity requires enhanced PTX solubilization. We compared the time-dependence of PTX membrane solubility as a function of PTX content in cationic liposomes (CLs) with lipid tails containing one (oleoyl; DOPC/DOTAP) or two (linoleoyl; DLinPC/newly synthesized DLinTAP) cis double bonds by using microscopy to generate kinetic phase diagrams. The DLin lipids displayed significantly increased PTX membrane solubility over DO lipids. Remarkably, 8 mol% PTX in DLinTAP/DLinPC CLs remained soluble for approximately as long as 3 mol% PTX (the solubility limit, which has been the focus of most previous studies and clinical trials) in DOTAP/DOPC CLs. The increase in solubility is likely caused by enhanced molecular affinity between lipid tails and PTX, rather than by the transition in membrane structure from bilayers to inverse cylindrical micelles observed with small-angle X-ray scattering. Importantly, the efficacy of PTX-loaded CLs against prostate cancer cells (their IC50 of PTX cytotoxicity) was unaffected by changing the lipid tails, and toxicity of the CL carrier was negligible. Moreover, efficacy was approximately doubled against melanoma cells for PTX-loaded DLinTAP/DLinPC over DOTAP/DOPC CLs. Our findings demonstrate the potential of chemical modifications of the lipid tails to increase the PTX membrane loading while maintaining (and in some cases even increasing) the efficacy of CLs. The increased PTX solubility will aid the development of liposomal PTX carriers that require significantly less lipid to deliver a given amount of PTX, reducing side effects and costs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Franck-Condon electron emission from polar semiconductor photocathodes

An analytical formulation of (optical-)phonon-mediated and momentum-resonant Franck-Condon emission of photoexcited electrons from polar semiconductors is shown to be very consistent with (i) the observed emission properties of a cesiated Ga⁢As⁢(001) photocathode at 808 nm [J. Phys. D: Appl. Phys. 54, 205301 (2021)] and (ii) the measured spectral emission properties of a Ga⁢N(0001) photocathode from just below its bandgap energy to 5 eV. The theoretical analysis in the parabolic band approximation predicts the form of both the quantum efficiency and mean transverse energy of photoemission as a function of the photocathode’s electron affinity and the electron temperature in the vicinity of its emission face. The good agreement between theory and experimental data also suggests that sub-10-nm rms surface roughness effects are not significant for polar semiconductor photocathodes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Stochastic DC optimal power flow with reserve saturation

We propose an optimization framework for stochastic optimal power flow with uncertain loads and renewable generator capacity. Our model follows previous work in assuming that generator outputs respond to load imbalances according to an affine control policy, but introduces a model of saturation of generator reserves by assuming that when a generator’s target level hits its limit, it abandons the affine policy and produces at that limit. This is a particularly interesting feature in models where wind power plants, which have uncertain upper generation limits, are scheduled to provide reserves to balance load fluctuations. Here, the resulting model is a nonsmooth nonconvex two-stage stochastic program, and we use a stochastic approximation method to find stationary solutions to a smooth approximation. Computational results on 6-bus and 118-bus test instances demonstrate that by considering the effects of saturation, our model can yield solutions with lower expected generation costs (at the same target line violation probability level) than those obtained from a model that enforces the affine policy to stay within generator limits with high probability.

17 WIND ENERGY↗
DOE OSTI2020

Enhanced Binding of SARS-CoV-2 Spike Protein to Receptor by Distal Polybasic Cleavage Sites

The receptor-binding domain (RBD) of the SARS-CoV-2 spike protein plays a crucial role in binding the human cell receptor ACE2 that is required for viral entry. Many studies have been conducted to target the structures of RBD–ACE2 binding and to design RBD-targeting vaccines and drugs. Nevertheless, mutations distal from the SARS-CoV-2 RBD also impact its transmissibility and antibody can target non-RBD regions, suggesting the incomplete role of the RBD region in the spike protein–ACE2 binding. Here, in order to elucidate distant binding mechanisms, we analyze complexes of ACE2 with the wild-type spike protein and with key mutants via large-scale all-atom explicit solvent molecular dynamics simulations. We find that though distributed approximately 10 nm away from the RBD, the SARS-CoV-2 polybasic cleavage sites enhance, via electrostatic interactions and hydration, the RBD–ACE2 binding affinity. A negatively charged tetrapeptide (GluGluLeuGlu) is then designed to neutralize the positively charged arginine on the polybasic cleavage sites. We find that the tetrapeptide GluGluLeuGlu binds to one of the three polybasic cleavage sites of the SARS-CoV-2 spike protein lessening by 34% the RBD–ACE2 binding strength. This significant binding energy reduction demonstrates the feasibility to neutralize RBD–ACE2 binding by targeting this specific polybasic cleavage site. Our work enhances understanding of the binding mechanism of SARS-CoV-2 to ACE2, which may aid the design of therapeutics for COVID-19 infection.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1998

Polymerization on the rocks: negatively-charged alpha-amino acids

Oligomers of the negatively-charged amino acids, glutamic acid, aspartic acid, and O-phospho-L-serine are adsorbed by hydroxylapatite and illite with affinities that increase with oligomer length. In the case of oligo-glutamic acids adsorbed on hydroxylapatite, addition of an extra residue results in an approximately four-fold increase in the strength of adsorption. Oligomers much longer than the 7-mer are retained tenaciously by the mineral. Repeated incubation of short oligo-glutamic acids adsorbed on hydroxylapatite or illite with activated monomer leads to the accumulation of oligomers at least 45 units long. The corresponding reactions of aspartic acid and O-phospho-L-serine on hydroxylapatite are less effective in generating long oligomers, while illite fails to accumulate substantial amounts of long oligomers of aspartic acid or of O-phospho-L-serine.

NASA Discipline Exobiology↗
DOE OSTI2022

Exploring Camelina sativa lipid metabolism regulation by combining gene co-expression and DNA affinity purification analyses

Camelina (Camelina sativa) is an annual oilseed plant that is gaining momentum as a biofuel cover crop. Understanding gene regulatory networks is essential to deciphering plant metabolic pathways, including lipid metabolism. Furthermore, we take advantage of a growing collection of gene expression datasets to predict transcription factors (TFs) associated with the control of Camelina lipid metabolism. We identified approximately 350 TFs highly co-expressed with lipid-related genes (LRGs). These TFs are highly represented in the MYB, AP2/ERF, bZIP, and bHLH families, including a significant number of homologs of well-known Arabidopsis lipid and seed developmental regulators. After prioritizing the top 22 TFs for further validation, we identified DNA-binding sites and predicted target genes for 16 out of the 22 TFs tested using DNA affinity purification followed by sequencing (DAP-seq). Enrichment analyses of targets supported the co-expression prediction for most TF candidates, and the comparison to Arabidopsis revealed some common themes, but also aspects unique to Camelina. Within the top potential lipid regulators, we identified CsaMYB1, CsaABI3AVP1-2, CsaHB1, CsaNAC2, CsaMYB3, and CsaNAC1 as likely involved in the control of seed fatty acid elongation and CsaABI3AVP1-2 and CsabZIP1 as potential regulators of the synthesis and degradation of triacylglycerols (TAGs), respectively. Altogether, the integration of co-expression data and DNA-binding assays permitted us to generate a high-confidence and short list of Camelina TFs involved in the control of lipid metabolism during seed development.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1993

The identification of a naturally occurring cell surface growth inhibitor related to a previously described bovine sialoglycopeptide

A 66-kDa sialoglycoprotein has been identified as the parental membrane molecule of an earlier described sialoglycopeptide (SGP), an 18-kDa molecule released by protease treatment of intact bovine cerebral cortex cells that was shown to be a potent inhibitor of cellular proliferation. The 66-kDa parental sialoglycoprotein (p-SGP) was purified approximately 2,400-fold, to apparent homogeneity, from bovine cerebral cortex cell membranes by its release during incubation with 3 M NaCl, preparative isoelectric focusing and lectin affinity chromatography. Although a membrane-associated molecule, the p-SGP appeared to be tightly bound to the cell membrane, since it was not released during incubations in the absence of 3 M NaCl. Incubation of the membrane preparations with 3 M urea proved to be too harsh, and the antigenicity required to follow the purification of the p-SGP was abolished. Analyses by SDS-PAGE, under reducing and nonreducing conditions, suggested that the p-SGP membrane component was a single polypeptide without subunit structure. The p-SGP was shown to be structurally related to the SGP fragment by immunoblots with IgG raised to the SGP inhibitor, and functionally related to the SGP by its ability to inhibit Swiss 3T3 proliferation at concentrations strikingly similar to that previous measured with the SGP fragment.

Non-NASA Center↗