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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.

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At least 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

The computation of C-C and N-N bond dissociation energies for singly, doubly, and triply bonded systems

The bond dissociation energies (De) of C2H2, C2H4, C2H6, N2, N2H2, and N2H4 are studied at various levels of correlation treatment. The convergence of De with respect to the one-particle basis is studied at the single-reference modified coupled-pair-functional (MCPF)level. At all levels of correlation treatment, the errors in the bond dissociation energies increase with the degree of multiple bond character. The multireference configuration-interaction (MRCI) De values, corrected for an estimate of higher excitations, are in excellent agreement with those determined using the size-extensive averaged-coupled-pair-functional (ACPF) method. The full-valence complete-active-space self-consistent-field (CASSCF)/MRCI calculations are reproduced very well by MRCI calculations based on a CASSCF calculation that includes in the active space only those electrons involved in the C-C or N-N bonds.

Langhoff, Stephen R.↗
DOE OSTI2015

Superconductivity: The persistence of pairs

Superconductivity stems from a weak attraction between electrons that causes them to form bound pairs and behave much like bosons. These so-called Cooper pairs are phase coherent, which leads to the astonishing properties of zero electrical resistance and magnetic flux expulsion typical of superconducting materials. This coherent state may be qualitatively understood within the Bose–Einstein condensate (BEC) model, which predicts that a gas of interacting bosons will become unstable below a critical temperature and condense into a phase of matter with a macroscopic, coherent population in the lowest energy state, as happens in 4 He or cold atomic gases. The successful theory proposed by Bardeen, Cooper and Schrieffer (BCS) predicts that at the superconducting transition temperature T c , electrons simultaneously form pairs and condense, with no sign of pairing above T c . Theorists have long surmised that the BCS and BEC models are opposite limits of a single theory and that strong interactions or low density can, in principle, drive the system to a paired state at a temperature Tpair higher than T c , making the transition to the superconducting state BEC-like (Fig. 1). Yet most superconductors to date are reasonably well described by BCS theory or its extensions, and there has been scant evidence in electronic materials for the existence of pairing independent of the full superconducting state (though an active debate rages over the cuprate superconductors). Writing in Nature, Jeremy Levy and colleagues have now used ingenious nanostructured devices to provide evidence for electron pairing1. Perhaps surprisingly, the material they have studied is a venerable, yet enigmatic, low-temperature superconductor, SrTiO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Extracting the number of short-range correlated nucleon pairs from inclusive electron scattering data

The extraction of the relative abundances of short-range correlated (SRC) nucleon pairs from inclusive electron scattering is studied using the generalized contact formalism (GCF) with several nuclear interaction models. GCF calculations can reproduce the observed scaling of the cross-section ratios for nuclei relative to deuterium at high xB and large Q 2 , a 2 =(σ A /A)/(σ d /2). In the nonrelativistic instant-form formulation, the calculation is very sensitive to the model parameters and only reproduces the data using parameters that are inconsistent with ab initio many-body calculations. Using a light-cone GCF formulation significantly decreases this sensitivity and improves the agreement with ab initio calculations. The ratio of similar mass isotopes, such as 40 Ca and 48 Ca, should be sensitive to the nuclear asymmetry dependence of SRCs, but is found to also be sensitive to low-energy nuclear structure. Thus the empirical association of SRC pair abundances with the measured a2 values is only accurate to about 20%. Finally, improving this will require cross-section calculations that reproduce the data while properly accounting for both nuclear structure and relativistic effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Magnetic Interactions in Substitutional Core-Doped Graphene Nanoribbons

The design of a spin imbalance within the crystallographic unit cell of bottom-up engineered 1D graphene nanoribbons (GNRs) gives rise to nonzero magnetic moments within each cell. Here, we demonstrate the bottom-up assembly and spectroscopic characterization of a one-dimensional Kondo spin chain formed by a chevron-type GNR (cGNR) physisorbed on Au(111). Substitutional nitrogen core doping introduces a pair of low-lying occupied states per monomer within the semiconducting gap of cGNRs. Charging resulting from the interaction with the gold substrate quenches one electronic state for each monomer, leaving behind a 1D chain of radical cations commensurate with the unit cell of the ribbon. In this work, scanning tunneling microscopy (STM) and spectroscopy (STS) reveal the signature of a Kondo resonance emerging from the interaction of $\textit{S}$ = 1/2 spin centers in each monomer core with itinerant electrons in the Au substrate. STM tip lift-off experiments locally reduce the effective screening of the unpaired radical cation being lifted, revealing a robust exchange coupling between neighboring spin centers. First-principles DFT-LSDA calculations support the presence of magnetic moments in the core of this GNR when it is placed on Au.

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

Nucleon-pair approximation for nuclei from spherical to deformed regions

Here we model low-lying states of atomic nuclei in the nucleon-pair approximation of the shell model, using three approaches to select collective nucleon pairs: the generalized seniority scheme, the conjugate gradient method, and the Hartree-Fock approach. We find the collective pairs obtained from the generalized seniority scheme provide a good description for nearly spherical nuclei, and those from the conjugate gradient method or the Hartree-Fock approach work well for transitional and deformed nuclei. Our NPA calculations using collective pairs with angular momenta 0, 2, and 4 (denoted by S D G pairs) reproduce the nuclear shape evolution in the N = 26 isotones, Ca 46 , Ti 48 , Cr 50 , and Fe 52 , and yield good agreement with full configuration-interaction calculations of low-lying states in medium-heavy transitional and deformed nuclei: Ti 44 – 48 , Cr 48 , Cr 50 , Fe 52 , Zn 60 – 64 , Ge 64 , 66 , Mo 84 , and Xe 108 – 112 . Finally, using the S D G I -pair approximation we describe low-lying states of Ba 112 , 114 , cases difficult to reach by conventional configuration-interaction methods.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Charge Regulation Stabilizes the Formation of Ionic Liquid‐Based Amphiphilic Oligomer Droplet Interface Bilayers

Amphiphilic charged oligomers (oligodimethylsiloxane – methylimidazolium cation, ODMS-MIM (+) ), assemble into bilayers using the droplet interface bilayer (DIB) platform, possess similar size and functionality as phospholipid bilayers, but exhibit increased stability. The oligomer ionic headgroups (MIM (+) ) are covalently bound to monodisperse, short-chain (n = 13) hydrophobic tails (ODMS). These self-assemble as monolayer brushes at the oil–aqueous interface of water droplets that are influenced by both the charged cationic headgroups, and the nature of the covalently attached tails in the organic phase. Charge regulation (CR) stabilizes the formation of ordered, molecularly close-packed brush phases, which results in highly insulating, stable DIB membranes, with contributions from specific ion-pairing effects, Debye screening, and voltage-dependent electrocompressive stresses. In the oil phase, interactions between hexadecane, a good solvent for ODMS, and the hydrophobic tails result in extended waiting times for bilayer formation compared to phospholipid DIBs, for which hexadecane is a poor solvent. Close agreement between experimental values and predictions for two key parameters, the critical membrane thickness, h c , and maximal grafted headgroup density, Γ 0 , validate an electrostatic CR model consisting of adsorption and partial neutralization of counterions at a charged interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

First-Principles Modeling of Sodium Ion and Water Intercalation into Titanium Disulfide Interlayers for Water Desalination

Recent experiments revealed the possibility of using titanium disulfide (TiS 2 ) as the cathode material in capacitive deionization (CDI) devices for water desalination. Although it performed stably up to 70 cycles with a salt removal capacity of 14 mg/g (corresponding to a sodium ion removal capacity of 35.8 mg/g) at high molar concentration (600 mM NaCl), the maximum capacity of TiS 2 as a CDI electrode was much lower (~70 mAh/g) than as a supercapacitor (239 mAh/g). Understanding why the ion capacities of these two configurations of the same material differ will entail elucidating detailed charge/discharge mechanisms at the atomic scale. Here, we present density functional theory simulations of sodium intercalation into TiS 2 interlayers in order to gain such understanding. We systematically investigated TiS 2 stacking patterns and ion intercalation sites, energetics of the intercalated compounds, and phase transformation during sodium intercalation. The calculated structural evolution and capacitance–voltage curve agree quite well with previous measurements. We conclude that the different maximum capacities of TiS 2 measured in aqueous and dry environments originate from weaker interlayer interactions with respect to shear strain after ~33% intercalation of Na + –H 2 O pairs, which is detrimental to the mechanical stability of TiS 2 . In conclusion, this study sheds light on the underlying mechanisms of ion intercalation into layered materials and contributes to understanding requirements for future design and optimization of CDI electrode materials for water desalination.

36 MATERIALS SCIENCE↗
DOE OSTI2018

High Activity of Au/K/TiO 2 (110) for CO Oxidation: Alkali-Metal-Enhanced Dispersion of Au and Bonding of CO

In this paper, images from scanning tunneling microscopy show high mobility for potassium (K) on an oxidized TiO 2 (110) surface. At low coverages, the alkali metal occupies mainly terrace sites of the o-TiO 2 (110) system. The results of X-ray photoelectron spectroscopy indicate that K is fully ionized. The electron transferred from K to the titania affects the reactivity of this oxide, favoring the dispersion of Au particles on the terraces of the o-TiO 2 (110) surface. When small coverages of K and Au are present on the o-TiO 2 (110) system, only a few K–Au pairs are formed and the alkali metal affects Au chemisorption mainly through the oxide interactions. Addition of K to Au/o-TiO 2 (110) enhances the reactivity of the system, opening new reaction paths for the adsorption and oxidation of carbon monoxide. CO can undergo disproportionation (2CO → C ads + CO 2,ads ) on K/o-TiO 2 (110) and Au/K/o-TiO 2 (110) surfaces. The Au–KO x interface binds CO much better than plain Au–TiO 2 , increasing the surface coverage of CO and facilitating its oxidation. Kinetic tests show that K promotes CO oxidation on Au/TiO 2 . Finally, turnover frequencies of 2.1 and 10.8 molecules (Au site) -1 s –1 were calculated for oxidation of CO on Au/o-TiO 2 (110) and Au/K/o-TiO 2 (110) catalysts, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Quaternary structure independent folding of voltage-gated ion channel pore domain subunits

Every voltage-gated ion channel (VGIC) has a pore domain (PD) made from four subunits, each comprising an antiparallel transmembrane helix pair bridged by a loop. The extent to which PD subunit structure requires quaternary interactions is unclear. In this report we present crystal structures of a set of bacterial voltage-gated sodium channel (BacNa V ) 'pore only' proteins that reveal a surprising collection of non-canonical quaternary arrangements in which the PD tertiary structure is maintained. This context-independent structural robustness, supported by molecular dynamics simulations, indicates that VGIC-PD tertiary structure is independent of quaternary interactions. This fold occurs throughout the VGIC superfamily and in diverse transmembrane and soluble proteins. Strikingly, characterization of PD subunit-binding Fabs indicates that non-canonical quaternary PD conformations can occur in full-length VGICs. Together, our data demonstrate that the VGIC-PD is an autonomously folded unit. This property has implications for VGIC biogenesis, understanding functional states, de novo channel design, and VGIC structural origins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Tetraquark Production by Intrinsic Charm

A number of new four-quark states containing from one to four c or ̅c quarks have been observed recently. Many of these new states have been discovered at the LHC. The production of these states via intrinsic charm in the proton is investigated. The tetraquark masses obtained in this approach, agree well with the measured masses. These calculations can provide some insight into the nature of the tetraquark candidates, whether as a bound meson pair or as a looser configuration of four individual partons which can influence their interactions in nuclear medium, such as in heavy-ion collisions. The kinematic distributions of these states as a function of y and pT are also studied. The possible cross sections for these states are also considered.

Vogt, Ramona [Lawrence Livermore National Laborato↗
DOE OSTI2018

Polaronic behavior in a weak-coupling superconductor

We report the nature of superconductivity in the dilute semiconductor SrTiO 3 has remained an open question for more than 50 y. The extremely low carrier densities (10 18 –10 20 cm -3 ) at which superconductivity occurs suggest an unconventional origin of superconductivity outside of the adiabatic limit on which the Bardeen–Cooper–Schrieffer (BCS) and Migdal–Eliashberg (ME) theories are based. We take advantage of a newly developed method for engineering band alignments at oxide interfaces and access the electronic structure of Nb-doped SrTiO 3 , using high-resolution tunneling spectroscopy. We observe strong coupling to the highest-energy longitudinal optic (LO) phonon branch and estimate the doping evolution of the dimensionless electron–phonon interaction strength (λ). Upon cooling below the superconducting transition temperature (T c ), we observe a single superconducting gap corresponding to the weak-coupling limit of BCS theory, indicating an order of magnitude smaller coupling (λ BCS ≈0.1). These results suggest that despite the strong normal state interaction with electrons, the highest LO phonon does not provide a dominant contribution to pairing. Finally, they further demonstrate that SrTiO 3 is an ideal system to probe superconductivity over a wide range of carrier density, adiabatic parameter, and electron–phonon coupling strength.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Search for creation of electrons in lab

Here, we examine the physics motivations to search for lepton number violations in the laboratory, in particular by studying the important nuclear transition called neutrinoless double beta decay, which consists in the creation of a pair of electrons. We address some major shortcomings of the Standard Model of electroweak interactions, arguing that most of them can be solved simply within extended models with Majorana neutrinos. At the same time, we discuss the difficulties of obtaining precise predictions for the neutrinoless double beta decay rate and strengthen the case of probing Majorana neutrino masses of about 10 meV.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

The N–terminal zinc finger of CELLULOSE SYNTHASE6 is critical in defining its functional properties by determining the level of homodimerization in Arabidopsis

Primary cell wall cellulose is synthesized by the cellulose synthase complex (CSC) containing CELLULOSE SYNTHASE1 (CESA1), CESA3 and one of four CESA6–like proteins in Arabidopsis. It has been proposed that the CESA6–like proteins occupy the same position in the CSC, but their underlying selection mechanism remains unclear. We produced a chimeric CESA5 by replacing its N–terminal zinc finger with its CESA6 counterpart to investigate the consequences for its homodimerization, a crucial step in forming higher–order structures during assembly of the CSC. We found that the mutant phenotypes of prc1–1, a cesa6 null mutant, were rescued by the chimeric CESA5, and became comparable to the wild type (WT) and prc1–1 complemented by WT CESA6 in regard to plant growth, cellulose content, cellulose microfibril organization, CSC dynamics and subcellular localization. Bimolecular fluorescence complementation assays were employed to evaluate pairwise interactions between the N–terminal regions of CESA1, CESA3, CESA5, CESA6 and the chimeric CESA5. We verified that the chimeric CESA5 explicitly interacted with all the other CESA partners, comparable to CESA6, whereas interaction between CESA5 with itself was significantly weaker than that of all other CESA pairs. Furthermore, our findings suggest that the homodimerization of CESA6 through its N–terminal zinc finger is critical in defining its functional properties, and possibly determines its intrinsic roles in facilitating higher–order structures in CSCs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Microbial vitamin biosynthesis links gut microbiota dynamics to chemotherapy toxicity

ABSTRACT Dose-limiting toxicities pose a major barrier to cancer treatment. While preclinical studies show that the gut microbiota influences and is influenced by anticancer drugs, data from patients paired with careful side effect monitoring remains limited. Here, we investigate capecitabine (CAP)-microbiome interactions through longitudinal metagenomic sequencing of stool from 56 advanced colorectal cancer patients. CAP significantly altered the gut microbiome, enriching for menaquinol (vitamin K2) biosynthesis genes. Transposon library screens, targeted gene deletions, and media supplementation revealed that menaquinol biosynthesis protectsEscherichia colifrom drug toxicity. Stool menaquinol gene and metabolite levels were associated with decreased peripheral sensory neuropathy. Machine learning models trained in this cohort predicted toxicities in an independent cohort. Taken together, these results suggest treatment-associated increases in microbial vitamin biosynthesis serve a chemoprotective role for bacterial and host cells. Further, our findings provide a foundation for in-depth mechanistic dissection, human intervention studies, and extension to other cancer treatments. IMPORTANCE Side effects are common during the treatment of cancer. The trillions of microbes found within the human gut are sensitive to anticancer drugs, but the effects of treatment-induced shifts in gut microbes for side effects remain poorly understood. We profiled gut microbes in colorectal cancer patients treated with capecitabine and carefully monitored side effects. We observed a marked expansion in genes for producing vitamin K2 (menaquinone). Vitamin K2 rescued gut bacterial growth and was associated with decreased side effects in patients. We then used information about gut microbes to develop a predictive model of drug toxicity that was validated in an independent cohort. These results suggest that treatment-associated increases in bacterial vitamin production protect both bacteria and host cells from drug toxicity, providing new opportunities for intervention and motivating the need to better understand how dietary intake and bacterial production of micronutrients like vitamin K2 influence cancer treatment outcomes.

Microbiology↗
DOE OSTI2016

Duke FACE -- Forest-Atmosphere Carbon Transfer and Storage (FACTS I)

The Duke FACE experiment increases atmospheric [CO 2 ] to a height of 25 m in four 30-m diameter plots, each containing ~100 canopy trees and many sub-canopy individuals. The experiment was initiated in 1994 with CO 2 fumigation of the prototype plot, and reached full CO 2 -fumigation capacity in 1996 when three additional FACE plots came on line. All elevated plots enriched the atmospheric CO 2 concentration by 200 ppmv relative to paired, ambient-CO 2 plots. Formalizing the analysis of CO 2 x N interactions, in March of 2005 each of the six FACE plots established in 1996 was trenched in half, and one half plot fertilized with nitrogen (N) at a rate of 11 g m -2 yr -1 , following the approach established in 1998 in the prototype and its reference plot. The δ 13 C of the fumigated plots’ atmosphere was -42.6‰, and while the 15 N of the fertilizer did not affect the δ 15 N of tissues directly it greatly reduced the effect of a 15 N tracer study on tissue δ 15 N. The CO 2 enrichment was completed in early November, 2010. Prior to termination of fumigation, 1-8 branches from 4-5 Pinus taeda individuals in each half plot were harvested, as well as most Juniperus occidentalis and broadleaved individuals <2 cm in diameter (1.4 m aboveground), including vine and herbaceous individuals. Following the termination, all individuals <8 cm in diameter, followed by all remaining individuals were harvested in half of each plot (a quarter in each CO 2 X N treatment). In all, 189 m 3 of dry material and 826 m 3 of wet material, or a total of 1014 m 3 of material is stored in various suited settings. The project quantified the effect of CO 2 X N on carbon uptake, allocation to various pools, accumulation of carbon in these pools, the release of carbon to the atmosphere, and factors controlling these processes. The project also assessed the effect of CO 2 X N on the components of the water budget, and related processes, as well as on the amount and diversity of understory vegetation.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1976

Shear layer structure of a low speed jet

A series of measurements of near field pressures and turbulent velocity fluctuations were made in a low speed jet with a Reynolds number near 50,000 in order to investigate more quantitatively the character and behavior of the large scale structures and their interactions with each other. The near field measurements were modelled according to the vortex pairing hypothesis to deduce the distribution of pairings along the jet axis and the variances about the mean locations. The hodograph plane description of turbulence was explored in some detail, and a complex correlation quantity was synthesized which has useful properties for turbulence in the presence of mean shear.

Petersen, R. A.↗
NASA NTRS1983

Interplanetary flow systems associated with cosmic ray modulation in 1977 - 1980

The hydromagnetic flow configurations associated with cosmic ray modulation in 1977 to 1980 were determined using solar wind plasma and magnetic field data from Voyagers 1 and 2 and Helios 1. The modulation was related to two types of large scale systems of flows: one containing a number of transients such as shocks, post shock flows and magnetic clouds; the other consisting primarily of a series of quasi-stationary flows following interaction regions containing a stream interface and often bounded by a forward reverse shock pair. Each of the three major episodes of cosmic ray modulation was characterized by the passage of the system of transient flows. Plateaus in the cosmic ray intensity time profile were associated with the passage of systems of corotating streams.

Burlaga, L. F.↗