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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Selective CO{sub 2} reduction conjugated with H{sub 2}O oxidation utilizing semiconductor/metal-complex hybrid photocatalysts

We developed a new hybrid photocatalyst for CO{sub 2} reduction, which is composed of a semiconductor and a metal complex. In the hybrid photocatalyst, ΔG between the position of conduction band minimum (E{sub CBM}) of the semiconductor and the CO{sub 2} reduction potential of the complex is an essential factor for realizing fast electron transfer from the conduction band of semiconductor to metal complex leading to high photocatalytic activity. On the basis of this concept, the hybrid photocatalyst InP/Ru-complex, which functions in aqueous media, was developed. The photoreduction of CO{sub 2} to formate using water as an electron donor and a proton source was successfully achieved as a Z-scheme system by functionally conjugating the InP/Ru-complex photocatalyst for CO{sub 2} reduction with a TiO{sub 2} photocatalyst for water oxidation. The conversion efficiency from solar energy to chemical energy was ca. 0.04%, which approaches that for photosynthesis in a plant. Because this system can be applied to many other inorganic semiconductors and metal-complex catalysts, the efficiency and reaction selectivity can be enhanced by optimization of the electron transfer process including the energy-band configurations, conjugation conformations, and catalyst structures. This electrical-bias-free reaction is a huge leap forward for future practical applications of artificial photosynthesis under solar irradiation to produce organic species.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Resolving microstructures in Z pinches with intensity interferometry

Nearly 60 years ago, Hanbury Brown and Twiss [R. Hanbury Brown and R. Q. Twiss, Nature 178, 1046 (1956)] succeeded in measuring the 30 nrad angular diameter of Sirius using a new type of interferometry that exploited the interference of photons independently emitted from different regions of the stellar disk. Its basis was the measurement of intensity correlations as a function of detector spacing, with no beam splitting or preservation of phase information needed. Applied to Z pinches, X pinches, or laser-produced plasmas, this method could potentially provide spatial resolution under one micron. A quantitative analysis based on the work of Purcell [E. M. Purcell, Nature 178, 1449 (1956)] reveals that obtaining adequate statistics from x-ray interferometry of a Z-pinch microstructure would require using the highest-current generators available. However, using visible light interferometry would reduce the needed photon count and could enable its use on sub-MA machines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Sign reversals of the output autocorrelation function for the stochastic Bernoulli-Verhulst equation

We consider a stochastic Bernoulli-Verhulst equation as a model for population growth processes. The effect of fluctuating environment on the carrying capacity of a population is modeled as colored dichotomous noise. Relying on the composite master equation an explicit expression for the stationary autocorrelation function (ACF) of population sizes is found. On the basis of this expression a nonmonotonic decay of the ACF by increasing lag-time is shown. Moreover, in a certain regime of the noise parameters the ACF demonstrates anticorrelation as well as related sign reversals at some values of the lag-time. The conditions for the appearance of this highly unexpected effect are also discussed.

42 ENGINEERING↗
DOE OSTI2016

Ab initio studies of the Rg–NO{sup +}(X{sup 1}Σ{sup +}) van der Waals complexes (Rg = He, Ne, Ar, Kr, and Xe)

We used the explicitly correlated variant of the coupled clusters method with single, double, and noniterative triple excitations [CCSD(T)-F12] to compute two-dimensional potential energy surfaces of van der Waals complexes formed by rare gas atoms (Rg) and NO{sup +}(X{sup 1}Σ{sup +}) cations. We used the correlation-consistent, triple-zeta (cc-pVTZ-F12) atomic basis sets, and for Kr and Xe rare gases, we employed corresponding pseudopotential cc-pVTZ-PP-F12 atomic basis sets. These basis sets were additionally augmented with mid-bond functions. The complexes are all of skewed T-shape type with Rg atom being closer to the N-side. Using analytical representation of the potentials, we have estimated zero-point energy corrected dissociation energies from anharmonic calculations with BOUND program and also from the harmonic approximation. The binding energies increase with the polarization of the Rg atom in series from He to Xe and are 196 cm{sup −1}, 360 cm{sup −1}, 1024 cm{sup −1}, 1434 cm{sup −1}, and 2141 cm{sup −1}, respectively. Their corresponding dissociation energies are 132 cm{sup −1}, 300 cm{sup −1}, 927 cm{sup −1}, 1320 cm{sup −1}, and 1994 cm{sup −1} for the complexes with He to Xe, respectively. We find good agreement with previous theoretical and experimental results. The harmonic vibrational frequencies were calculated for the bending and stretching modes of the Rg–NO{sup +} complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Cavity-modified molecular dipole switching dynamics

Polaritonic states, which are formed by resonances between a molecular excitation and the photonic mode of a cavity, have a number of useful properties that offer new routes to control molecular photochemistry using electric fields. To provide a theoretical description of how polaritonic states affect the real-time electron dynamics in molecules, a new method is described where the effects of strong light–molecule coupling are implemented using real-time electronic structure theory. The coupling between the molecular electronic states and the cavity is described by the Pauli–Fierz Hamiltonian, and transitions between polaritonic states are induced via an external time-dependent electric field using time-dependent configuration interaction (TDCI) theory, producing quantum electrodynamics TDCI (QED-TDCI). This method is used to study laser-induced ultrafast charge transfer and dipole-switching dynamics of the LiCN molecule inside a cavity. The increase in cavity coupling strength is found to have a significant impact on the energies and transition dipole moments of the molecule–cavity system. The convergence of the polaritonic state energies as a function of the number of included electronic and photonic basis states is discussed.

Chemistry↗
DOE OSTI2012

Structure of the Nuclear Factor κB-inducing Kinase (NIK) Kinase Domain Reveals a Constitutively Active Conformation

NF-κB-inducing kinase (NIK) is a central component in the non-canonical NF-κB signaling pathway. Excessive NIK activity is implicated in various disorders, such as autoimmune conditions and cancers. Here, we report the first crystal structure of truncated human NIK in complex with adenosine 5 -O-(thiotriphosphate) at a resolution of 2.5 Å. This truncated protein is a catalytically active construct, including an N-terminal extension of 60 residues prior to the kinase domain, the kinase domain, and 20 residues afterward. The structure reveals that the NIK kinase domain assumes an active conformation in the absence of any phosphorylation. Analysis of the structure uncovers a unique role for the N-terminal extension sequence, which stabilizes helix C in the active orientation and keeps the kinase domain in the catalytically competent conformation. Our findings shed light on the long-standing debate over whether NIK is a constitutively active kinase. They also provide a molecular basis for the recent observation of gain-of-function activity for an N-terminal deletion mutant (N324) of NIK, leading to constitutive non-canonical NF-κB signaling with enhanced B-cell adhesion and apoptosis resistance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Exploring suppressed long-distance correlations as the cause of suppressed large-angle correlations

ABSTRACT The absence of large-angle correlations in the map of cosmic microwave background temperature fluctuations is among the well-established anomalies identified in full-sky and cut-sky maps over the past three decades. Suppressed large-angle correlations are rare statistical flukes in standard inflationary cosmological models. One natural explanation could be that the underlying primordial density perturbations lack correlations on large distance scales. To test this idea, we replace Fourier modes by a wavelet basis with compact spatial support. While the angular correlation function of perturbations can readily be suppressed, the observed monopole- and dipole-subtracted correlation function is not generally suppressed. This suggests that suppression of large-angle temperature correlations requires a mechanism that has both real-space and harmonic-space effects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Constructing Hubbard models for the hydrogen chain using sliced-basis density matrix renormalization group

Sliced-basis DMRG(sb-DMRG) is used to simulate a chain of hydrogen atoms and to construct low-energy effective Hubbard-like models. The downfolding procedure first involves a change of basis to a set of atom-centered Wannier functions constructed from the natural orbitals of the exact DMRG one-particle density matrix. The Wannier function model is then reduced to a fewer-parameter Hubbard-like model, whose parameters are determined by minimizing the expectation value of the Wannier Hamiltonian in the ground state of the Hubbard Hamiltonian. This indirect variational procedure not only yields compact and simple models for the hydrogen chain, but also allows us to explore the importance of constraints in the effective Hamiltonian, such as the restricting the range of the single-particle hopping and two-particle interactions, and to assess the reliability of more conventional downfolding. The entanglement entropy for a model's ground state, cut in the middle, is an important property determining the ability of DMRG and tensor networks to simulate the model, and here we study its variation with the range of the interactions. Counterintuitively, we find that shorter ranged interactions often have larger entanglement.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Benchmark neutrinoless double- β decay matrix elements in a light nucleus

We compute nuclear matrix elements of neutrinoless double-β decay mediated by light Majorana-neutrino exchange in the $\textit{A}$ = 6 system. The goal for this work is to benchmark two many-body approaches, the no-core shell model and the multireference in-medium similarity renormalization group (SRG). We use a SRG-evolved next-to-next-to-next-to-leading chiral order two-body potential for the nuclear interaction, and make the approximation that the isospin is conserved. We compare the results of the two approaches as a function of the cutoff on the many-body basis space. Although differences are seen in the predicted nuclear radii, the ground-state energies and neutrinoless double-β decay matrix elements produced by the two approaches show significant agreement. We discuss the implications for calculations in heavier nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Tungsten anode spectral model using interpolating cubic splines: Unfiltered x-ray spectra from 20 kV to 640 kV

Purpose: Monte Carlo methods were used to generate lightly filtered high resolution x-ray spectra spanning from 20 kV to 640 kV. Methods: X-ray spectra were simulated for a conventional tungsten anode. The Monte Carlo N-Particle eXtended radiation transport code (MCNPX 2.6.0) was used to produce 35 spectra over the tube potential range from 20 kV to 640 kV, and cubic spline interpolation procedures were used to create piecewise polynomials characterizing the photon fluence per energy bin as a function of x-ray tube potential. Using these basis spectra and the cubic spline interpolation, 621 spectra were generated at 1 kV intervals from 20 to 640 kV. The tungsten anode spectral model using interpolating cubic splines (TASMICS) produces minimally filtered (0.8 mm Be) x-ray spectra with 1 keV energy resolution. The TASMICS spectra were compared mathematically with other, previously reported spectra. Results: Using pairedt-test analyses, no statistically significant difference (i.e., p > 0.05) was observed between compared spectra over energy bins above 1% of peak bremsstrahlung fluence. For all energy bins, the correlation of determination (R{sup 2}) demonstrated good correlation for all spectral comparisons. The mean overall difference (MOD) and mean absolute difference (MAD) were computed over energy bins (above 1% of peak bremsstrahlung fluence) and over all the kV permutations compared. MOD and MAD comparisons with previously reported spectra were 2.7% and 9.7%, respectively (TASMIP), 0.1% and 12.0%, respectively [R. Birch and M. Marshall, “Computation of bremsstrahlung x-ray spectra and comparison with spectra measured with a Ge(Li) detector,” Phys. Med. Biol. 24, 505–517 (1979)], 0.4% and 8.1%, respectively (Poludniowski), and 0.4% and 8.1%, respectively (AAPM TG 195). The effective energy of TASMICS spectra with 2.5 mm of added Al filtration ranged from 17 keV (at 20 kV) to 138 keV (at 640 kV); with 0.2 mm of added Cu filtration the effective energy was 9 keV at 20 kV and 169 keV at 640 kV. Conclusions: Ranging from 20 kV to 640 kV, 621 x-ray spectra were produced and are available at 1 kV tube potential intervals. The spectra are tabulated at 1 keV intervals. TASMICS spectra were shown to be largely equivalent to published spectral models and are available in spreadsheet format for interested users by emailing the corresponding author (JMB)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Quantum description of coupling to neutron-rearrangement channels in fusion reactions near the Coulomb barrier

The fusion cross sections for the {sup 17,18}O+{sup 27}Al, {sup 18}O+{sup 58}Ni, and {sup 6}He+{sup 197}Au reactions were calculated by the coupled-channel method. The radial dependence of matrices that describe coupling to valence-neutron-rearrangement channels was determined with the aid of two-center wave functions. The coupling-strength parameters were evaluated on the basis of numerically solving the time-dependent Schrödinger equation. Satisfactory agreement with experimental data was obtained.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Phantom of the Hartle–Hawking instanton: Connecting inflation with dark energy

If the Hartle–Hawking wave function is the correct boundary condition of our universe, the history of our universe will be well approximated by an instanton. Although this instanton should be classicalized at infinity, as long as we are observing a process of each history, we may detect a non-classicalized part of field combinations. When we apply it to a dark energy model, this non-classicalized part of fields can be well embedded to a quintessence and a phantom model, i.e., a quintom model. Because of the property of complexified instantons, the phantomness will be naturally free from a big rip singularity. This phantomness does not cause perturbative instabilities, as it is an effect emergent from the entire wave function. Lastly, our work may thus provide a theoretical basis for the quintom models, whose equation of state can cross the cosmological constant boundary phenomenologically.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Genetic manipulation of Methanosarcina spp.

The discovery of the third domain of life, the Archaea, is one of the most exciting findings of the last century. These remarkable prokaryotes are well known for their adaptations to extreme environments; however, Archaea have also conquered moderate environments. Many of the archaeal biochemical processes, such as methane production, are unique in nature and therefore of great scientific interest. Although formerly restricted to biochemical and physiological studies, sophisticated systems for genetic manipulation have been developed during the last two decades for methanogenic archaea, halophilic archaea and thermophilic, sulfur-metabolizing archaea. The availability of these tools has allowed for more complete studies of archaeal physiology and metabolism and most importantly provides the basis for the investigation of gene expression, regulation and function. In this review we provide an overview of methods for genetic manipulation of Methanosarcina spp., a group of methanogenic archaea that are key players in the global carbon cycle and which can be found in a variety of anaerobic environments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Polycyclic Aromatic Hydrocarbons with Aliphatic Sidegroups: Intensity Scaling for the C–H Stretching Modes and Astrophysical Implications

The so-called unidentified infrared emission (UIE) features at 3.3, 6.2, 7.7, 8.6, and 11.3 μm ubiquitously seen in a wide variety of astrophysical regions are generally attributed to polycyclic aromatic hydrocarbon (PAH) molecules. Astronomical PAHs may have an aliphatic component, as revealed by the detection in many UIE sources of the aliphatic C–H stretching feature at 3.4 μm. The ratio of the observed intensity of the 3.4 μm feature to that of the 3.3 μm aromatic C–H feature allows one to estimate the aliphatic fraction of the UIE carriers. This requires knowledge of the intrinsic oscillator strengths of the 3.3 μm aromatic C–H stretch (A{sub 3.3}) and the 3.4 μm aliphatic C–H stretch (A{sub 3.4}). Lacking experimental data on A{sub 3.3} and A{sub 3.4} for the UIE candidate materials, one often has to rely on quantum-chemical computations. Although the second-order Møller–Plesset (MP2) perturbation theory with a large basis set is more accurate than the B3LYP density functional theory, MP2 is computationally very demanding and impractical for large molecules. Based on methylated PAHs, we show here that, by scaling the band strengths computed at an inexpensive level (e.g., B3LYP/6-31G*), we are able to obtain band strengths as accurate as those computed at far more expensive levels (e.g., MP2/6-311+G(3df,3pd)). We calculate the model spectra of methylated PAHs and their cations excited by starlight of different spectral shapes and intensities. We find that (I{sub 3.4}/I{sub 3.3}){sub mod}, the ratio of the model intensity of the 3.4 μm feature to that of the 3.3 μm feature, is insensitive to the spectral shape and intensity of the exciting starlight. We derive a straightforward relation for determining the aliphatic fraction of the UIE carriers (i.e., the ratio of the number of C atoms in aliphatic units N{sub C,ali} to that in aromatic rings N{sub C,aro}) from the observed band ratios (I{sub 3.4}/I{sub 3.3}){sub obs}: N{sub C,ali}/N{sub C,aro}≈0.57×(I{sub 3.4}/I{sub 3.3}){sub obs} for neutrals and N{sub C,ali}/N{sub C,aro}≈0.26×(I{sub 3.4}/I{sub 3.3}){sub obs} for cations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Computational Analysis of the Pyrolysis of ..beta..-O4 Lignin Model Compounds: Concerted vs. Homolytic Fragmentation

The thermochemical conversion of biomass to liquid transportation fuels is a very attractive technology for expanding the utilization of carbon neutral processes and reducing dependency on fossil fuel resources. As with all such emerging technologies, biomass conversion through gasification or pyrolysis has a number of obstacles that need to be overcome to make these processes cost competitive with the refining of fossil fuels. Our current efforts have focused on the investigation of the thermochemistry of the linkages between lignin units using ab initio calculations on dimeric lignin model compounds. All calculations were carried out using M062X density functional theory at the 6-311++G(d,p) basis set. The M062X method has been shown to be consistent with the CBS-QB3 method while being significantly less computationally expensive. To date we have only completed the study on the b-O4 compounds. The theoretical calculations performed in the study indicate that concerted elimination pathways dominate over bond homolysis reactions under typical pyrolysis conditions. However, this does not mean that concerted elimination will be the dominant loss process for lignin. Bimolecular radical chemistry could very well dwarf the unimolecular pathways investigated in this study. These concerted pathways tend to form stable, reasonably non-reactive products that would be more suited producing a fungible bio-oil for the production of liquid transportation fuels.

09 BIOMASS FUELS↗
DOE OSTI2014

Gamow shell model description of proton scattering on 18 Ne

Background: The structure of weakly bound/unbound nuclei close to particle drip lines is different from that around the valley of beta stability. A comprehensive description of these systems goes beyond the standard shell model (SM) and demands an open quantum system description of the nuclear many-body system. Purpose: For that purpose, we are using the Gamow shell model (GSM) in this study, which provides a fully microscopic description of bound and unbound nuclear states, nuclear decays, and reactions. Here, we formulate the GSM in coupled-channel (GSM-CC) representation to describe low-energy elastic and inelastic scattering of protons on $\mathrm{^{18}Ne}$. Method: The GSM-CC formalism is applied to a translationally invariant Hamiltonian with an effective finite-range two-body interaction. We discuss in detail the GSM-CC formalism in coordinate space and give the description of the novel equivalent potential method for solving the GSM-CC system of integrodifferential equations. This method is then applied for the description of ($p, p'$) reaction cross-sections. The reactions channels are built by GSM wave functions for the ground state $\mathrm{0^+}$ and the first excited $\mathrm{2^+}$ of $\mathrm{^{18}Ne}$ and a proton wave function expanded in different partial waves. The completeness of this basis is verified by comparing GSM and GSM-CC energies of low-energy resonant states in $\mathrm{^{19}Na}$. The differences between the two calculations provide a measure of the missing configurations in the GSM-CC calculation of low-energy states of $\mathrm{^{19}Na}$ due to the restriction on the number of excited states of $\mathrm{^{18}Ne}$. Results: We present the first application of the GSM-CC formalism for the calculation of excited states of $\mathrm{^{18}Ne}$ and $\mathrm{^{19}Na}$, the excitation function, and the elastic/inelastic differential cross-sections in the $\mathrm{^{18}Ne}$ ($p,p'$) reaction at different energies. This is the first unified description of the spectra and reaction cross-sections in the GSM formalism. The method is shown to be both feasible and accurate. The approximate equivalence of GSM and GSM-CC in describing spectra of $\mathrm{^{19}Na}$ has been demonstrated numerically. Conclusions: The GSM in the coupled-channel representation opens a possibility for the unified description of low-energy nuclear structure and reactions using the same Hamiltonian. While both GSM and GSM-CC can describe energies, widths, and wave functions of the many-body states, the GSM-CC can in addition yield reaction cross-sections. The combined application of GSM and GSM-CC to describe energies of resonant states allows to test the exactitude of calculated cross-sections for a given many-body Hamiltonian.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

The molecular basis of Human FN3K mediated phosphorylation of glycated substrates

Abstract Glycation, a non-enzymatic post-translational modification occurring on proteins, can be actively reversed via site-specific phosphorylation of the fructose-lysine moiety by FN3K kinase, to impact the cellular function of the target protein. A regulatory axis between FN3K and glycated protein targets has been associated with conditions like diabetes and cancer. However, the molecular basis of this relationship has not been explored so far. Here, we determined a series of crystal structures of HsFN3K in the apo-state, and in complex with different nucleotide analogs together with a sugar substrate mimic to reveal the features important for its kinase activity and substrate recognition. Additionally, the dynamics in sugar substrate binding during the kinase catalytic cycle provide important mechanistic insights into HsFN3K function. Our structural work provides the molecular basis for rational small molecule design targeting FN3K.

Science & Technology - Other Topics↗