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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Sugar phosphate activation of the stress sensor eIF2B

The multi-subunit translation initiation factor eIF2B is a control node for protein synthesis. eIF2B activity is canonically modulated through stress-responsive phosphorylation of its substrate eIF2. The eIF2B regulatory subcomplex is evolutionarily related to sugar-metabolizing enzymes, but the biological relevance of this relationship was unknown. To identify natural ligands that might regulate eIF2B, we conduct unbiased binding- and activity-based screens followed by structural studies. We find that sugar phosphates occupy the ancestral catalytic site in the eIF2Bα subunit, promote eIF2B holoenzyme formation and enhance enzymatic activity towards eIF2. A mutant in the eIF2Bα ligand pocket that causes Vanishing White Matter disease fails to engage and is not stimulated by sugar phosphates. These data underscore the importance of allosteric metabolite modulation for proper eIF2B function. We propose that eIF2B evolved to couple nutrient status via sugar phosphate sensing with the rate of protein synthesis, one of the most energetically costly cellular processes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

A new approach for simulating inhomogeneous chemical kinetics

Abstract In this paper, inhomogeneous chemical kinetics are simulated by describing the concentrations of interacting chemical species by a linear expansion of basis functions in such a manner that the coupled reaction and diffusion processes are propagated through time efficiently by tailor-made numerical methods. The approach is illustrated through modelling $$\alpha$$ α - and $$\gamma$$ γ -radiolysis in thin layers of water and at their solid interfaces from the start of the chemical phase until equilibrium was established. The method’s efficiency is such that hundreds of such systems can be modelled in a few hours using a single core of a typical laptop, allowing the investigation of the effects of the underlying parameter space. Illustrative calculations showing the effects of changing dose-rate and water-layer thickness are presented. Other simulations are presented which show the approach’s capability to solve problems with spherical symmetry (an approximation to an isolated radiolytic spur), where the hollowing out of an initial Gaussian distribution is observed, in line with previous calculations. These illustrative simulations show the generality and the computational efficiency of this approach to solving reaction-diffusion problems. Furthermore, these example simulations illustrate the method’s suitability for simulating solid-fluid interfaces, which have received a lot of experimental attention in contrast to the lack of computational studies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Disruption of electrostatic contacts in the HNH nuclease from a thermophilic Cas9 rewires allosteric motions and enhances high-temperature DNA cleavage

Allosteric signaling within multidomain proteins is a driver of communication between spatially distant functional sites. Understanding the mechanism of allosteric coupling in large multidomain proteins is the most promising route to achieving spatial and temporal control of the system. The recent explosion of CRISPR-Cas9 applications in molecular biology and medicine has created a need to understand how the atomic level protein dynamics of Cas9, which are the driving force of its allosteric crosstalk, influence its biophysical characteristics. In this study, we used a synergistic approach of nuclear magnetic resonance (NMR) and computation to pinpoint an allosteric hotspot in the HNH domain of the thermostable GeoCas9. We show that mutation of K597 to alanine disrupts a salt-bridge network, which in turn alters the structure, the timescale of allosteric motions, and the thermostability of the GeoHNH domain. This homologous lysine-to-alanine mutation in the extensively studied mesophilic S. pyogenes Cas9 similarly alters the dynamics of the SpHNH domain. We have previously demonstrated that the alteration of allostery via mutations is a source for the specificity enhancement of SpCas9 (eSpCas9). Hence, this may also be true in GeoCas9.

Chemistry↗
DOE OSTI2021

New reactions of diazene and related species for modelling combustion of amine fuels

Potential energy surfaces for reactions involving N 2 H 2 isomers of diazene (diimide) have been explored using density functional theory, with energies based on coupled-cluster theory. A focus is on processes that create or consume these species, and isomerisation between the E (trans) and Z (cis) forms of HNNH. Furthermore, these include isomerisation and dissociation pathways for HNNH, addition of H atoms to form N 2 H 3 , abstraction by H atoms yielding short-lived NNH, and abstraction reactions of H with N 2 H 3 . Transition state and capture theories are applied for high-pressure-limiting behaviour, while low-pressure and falloff regions are characterised via the methods of Troe and coworkers. Rate constants and thermochemistry are provided to improve models of diamine chemistry, relevant to the combustion of NH 3 especially at high concentrations, high pressures or under reducing conditions. Results indicate that amine radical recombination mainly yields the E HNNH isomer, while H-abstraction from N 2 H 3 results in E HNNH and H 2 NN. However, at elevated temperature E → Z isomerisation becomes competitive, and Z HNNH, being more reactive, acts to enhance the diazene consumption rate.

10 SYNTHETIC FUELS↗
DOE OSTI2023

The impact of anisotropic redshift distributions on angular clustering

A leading way to constrain physical theories from cosmological observations is to test their predictions for the angular clustering statistics of matter tracers, a technique that is set to become ever more central with the next generation of large imaging surveys. Interpretation of this clustering requires knowledge of the projection kernel, or the redshift distribution of the sources, and the typical assumption is an isotropic redshift distribution for the objects. However, variations in the kernel are expected across the survey footprint due to photometric variations and residual observational systematic effects. Here, we develop the formalism for anisotropic projection and present several limiting cases that elucidate the key aspects. We quantify the impact of anisotropies in the redshift distribution on a general class of angular two-point statistics. In particular, we identify a mode-coupling effect that can add power to auto-correlations, including galaxy clustering and cosmic shear, and remove it from certain cross-correlations. If the projection anisotropy is primarily at large scales, the mode-coupling depends upon its variance as a function of redshift; furthermore, it is often of similar shape to the signal. In contrast, the cross-correlation of a field whose selection function is anisotropic with another one featuring no such variations — such as CMB lensing — is immune to these effects. We discuss explicitly several special cases of the general formalism including galaxy clustering, galaxy-galaxy lensing, cosmic shear and cross-correlations with CMB lensing, and publicly release a code to compute the biases.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Modified gravity constraints from the full shape modeling of clustering measurements from DESI 2024

We present cosmological constraints on deviations from general relativity (GR) from the first-year of clustering observations from the Dark Energy Spectroscopic Instrument (DESI) in combination with other available datasets including the CMB data from Planck with CMB-lensing from Planck and ACT, BBN constraints on the physical baryon density, the galaxy weak lensing and clustering from DESY3 and supernova data from DESY5. We first consider the μ(a,k)–Σ(a,k) modified gravity (MG) parameterization (as well as η(a,k)) in a ΛCDM and a w 0 w a CDM cosmological backgrounds. Using a functional form for time-only evolution gives μ 0 = 0.11 +0.44 -0.54 from DESI(FS+BAO)+BBN and a wide prior on n s . Using DESI(FS+BAO)+CMB+DESY3+DESY5-SN, we obtain μ 0 = 0.05 ± 0.22 and Σ 0 = 0.008 ± 0.045 and similarly μ 0 = 0.02 +0.19 -0.24 and η 0 = 0.09 +0.36 -0.60 , in an ΛCDM background. In w 0 w a CDM we obtain μ 0 = -0.24 +0.32 -0.28 and Σ 0 = 0.006 ± 0.043, consistent with GR, and we still find a preference of the data for a dynamical dark energy with w 0 > -1 and w a < 0. Using functional dependencies in both time and scale gives μ 0 and Σ 0 with a same level of precision as above but other scale MG parameters remain hard to constrain. We then move to binned parameterizations in a ΛCDM background starting with two bins in redshift and obtain, μ 1 = 1.02 ± 0.13, μ 2 = 1.04 ± 0.11, Σ 1 = 1.021 ± 0.029 and Σ 2 = 1.022 +0.027 -0.023 , all consistent with the unity value of GR in the binning formalism. We then extend the analysis to combine two bins in redshift and two in scale giving 8 MG parameters that we find all consistent with GR. We note that we find here that the tension reported in previous studies about Σ 0 being inconsistent with GR when using Planck PR3 data goes away when we use the recent LoLLiPoP+HiLLiPoP likelihoods. As noted in previous studies, this seems to indicate that the tension is indeed related to the CMB lensing anomaly in PR3 which is also resolved when using the recent likelihoods. We then constrain the class of Horndeski theory in the effective field theory of dark energy approach. We consider both EFT-basis and α-basis in the analysis. Assuming a power law parameterization for the EFT function Ω, which controls non-minimal coupling, we obtain Ω 0 = 0.012 +0.001 -0.012 and s 0 = 0.996 +0.54 -0.20 from the combination of DESI(FS+BAO)+DESY5SN+CMB in a ΛCDM background, which are consistent with GR. Similar results are obtained when using the α-basis and assuming no-braiding (α B = 0) giving c M < 1.14 at 95% CL in a ΛCDM background, also in agreement with GR. However, we see a mild yet consistent indication for c B > 0 when α B is allowed to vary which will require further study to determine whether this is due to systematics or new physics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Quantum speed limit for the out-of-time-ordered correlator from an open-system perspective

Scrambling, the delocalization of initially localized quantum information, is commonly characterized by the out-of-time-ordered correlator (OTOC). Employing the OTOC–Renyi-2 entropy theorem, we derive a quantum speed limit for the OTOC, which sets a lower bound for the rate with which information can be scrambled. This bound becomes particularly tractable by describing the scrambling of information in a closed quantum system as an effective decoherence process of an open system interacting with an environment. We prove that decay of the OTOC can be bounded by the strength of the system-environment coupling and two-point environmental correlation functions. We validate our analytic bound numerically using the nonintegrable transverse field Ising model. Furthermore, our results provide a universal and model-agnostic quantitative framework for understanding the dynamical limits of information spreading across quantum many-body physics, condensed matter systems, and engineered quantum platforms.

Fermions↗
DOE OSTI2025

Half-Life and Precision Shape Measurement of the 2⁢𝜈⁢𝛽⁢𝛽 Decay of 130 Te

Here, we present a new measurement of the 2⁢𝜈⁢𝛽⁢𝛽 half-life of 130 Te (𝑇$^{2⁢𝜈}_{1/2}$) using the first complete model of the CUORE data, based on 1038 kg yr of collected exposure. Thanks to optimized data selection, we achieve a factor of two improvement in precision, obtaining 𝑇$^{2⁢𝜈}_{1/2}$ = (9.32⁢$^{+0.05}_{−0.04}$⁢stat⁢ $^{+0.07}_{−0.07}$⁢syst)×10 20 yr. The signal-to-background ratio is increased by 70% compared to our previous results, enabling the first application of the improved 2⁢𝜈⁢𝛽⁢𝛽 formalism to 130 Te . Within this framework, we determine a credibility interval for the effective axial coupling in the nuclear medium as a function of nuclear matrix elements. We also extract values for the higher-order nuclear matrix element ratios: second-to-first and third-to-first. The second-to-first ratio agrees with nuclear model predictions, while the third-to-first ratio deviates from theoretical expectations. These findings provide essential tests of nuclear models and key inputs for future 0⁢𝜈⁢𝛽⁢𝛽 searches.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Radiative properties of an artificial atom coupled to a Josephson-junction array

We study the radiative properties—the Lamb shift, Purcell decay rate, and spontaneous emission dynamics—of an artificial atom coupled to a long, multimode cavity formed by an array of Josephson junctions. Introducing a tunable coupling element between the atom and the array, we demonstrate that such a system can exhibit a crossover from a perturbative to a nonperturbative regime of light-matter interaction as one strengthens the coupling between the atom and the Josephson-junction array. As a consequence, the concept of spontaneous emission as the occupation of the local atomic site being governed by a single complex-valued exponent breaks down. This breakdown, we show, can be interpreted in terms of formation of hybrid atom-resonator modes with radiative losses that are nontrivially related to the effective coupling between individual modes. We develop a singular function expansion approach for the description of the open quantum system dynamics in such a multimode nonperturbative regime. This modal framework generalizes the normal-mode description of quantum fields in a finite volume, incorporating exact radiative losses and incident quantum noise at the delimiting surface. Our results are pertinent to recent experiments with Josephson atoms coupled to high-impedance Josephson-junction arrays.

42 ENGINEERING↗
DOE OSTI2024

Weak entanglement approximation for nuclear structure

The interacting shell model, a configuration-interaction method, is a venerable approach for low-lying nuclear structure calculations, but it is hampered by the exponential growth of its basis dimension as one increases the single-particle space and/or the number of active particles. Recent, quantum-information-inspired work has demonstrated that the proton and neutron sectors of a nuclear wave function are weakly entangled. Furthermore, the entanglement is smaller for nuclides away from N = Z, such as heavy, neutron-rich nuclides. Here, in this study, we implement a weak entanglement approximation to bipartite configuration-interaction wave functions, approximating low-lying levels by coupling a relatively small number of many-proton and many-neutron states. This truncation scheme, which we present in the context of past approaches, reduces the basis dimension by many orders of magnitude while preserving essential features of nuclear spectra.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Structure of the (110) Ln ScO 3 ( Ln =Gd,Tb,Dy) surfaces

The surface reconstruction on the (110) surface of LnScO 3 (Ln=Gd,Tb,Dy) has been investigated using x-ray photoelectron spectroscopy, atomic force microscopy, and transmission electron diffraction coupled with higher-level density-functional theory methods. The experimental techniques generate constraints on the surface chemistry and structure that are used to inform the theoretical comparison of a number of potential surface structures. The resulting structure is then compared to experimental aberration-corrected transmission electron microscopy results using multislice simulation. The surfaces of both single-crystalline substrates and hydrosauna synthesized nanoparticles exhibit a Sc-rich double layer with a Sc 3 O 4 termination.

36 MATERIALS SCIENCE↗
DOE OSTI2025

California annual grass phenology and allometry influence ecosystem dynamics and fire regime in a vegetation demography model

Grass-dominated ecosystems cover wide areas of the land surface yet have received far less attention from the Earth System Model (ESM) community. This limits model projections of ecosystem dynamics in response to global change and coupled vegetation–climate dynamics. We used the Functionally Assembled Terrestrial Ecosystem Simulator (FATES), a dynamic vegetation demography model, to determine ecosystem sensitivity to alternate, observed grass allometries and biophysical traits, and evaluated model performance in capturing California C 3 annual grasslands structure and fire regimes. Grass allometry, leaf physiology, plant phenology, and plant mortality all drove the seasonal variation in matter and energy exchange and fire dynamics in California annual grasslands. Allometry influenced grassland structure and function mainly through canopy architecture-mediated space and light competition instead of through carbon partitioning strategy. Regional variation in grassland annual burned area was driven by variation in ecosystem productivity. Our study advances the modeling of grassy ecosystems in ESMs by establishing the importance of grass allometry and plant phenology and mortality in driving C 3 annual grassland seasonal dynamics and fire regime. The calibrated annual grass allometry and biophysical traits presented can be applied in future studies to project climate–vegetation–fire feedbacks in annual grass-dominant ecosystems under global change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Single-molecule infrared spectroscopy with scanning tunneling microscopy

Probing vibrations at the single-molecule level is essential for achieving bond-specific chemical control in realistic heterogeneous environments. Here, we introduce a new measurement scheme that integrates frequency-tunable infrared excitation with scanning tunneling microscopy to characterize vibration-mediated nuclear motions of single molecules. We first validated the technique by monitoring the infrared-induced rotation of the ethynyl radical and then applied it to mapping pyrrolidine’s conformational dynamics. The resulting broadband spectra captured fundamental vibrational modes together with rich overtone and combination bands inaccessible by conventional methods, which we confirmed with isotopic substitutions. Density functional theory calculations showed that delocalized modes coupled with pyrrolidine ring puckering drive the structural transition, revealing altered selection rules compared with traditional infrared spectroscopy. Here, this new experimental platform enables molecular vibrations and transformations to be probed with atomic precision.

Liang, Kangkai [University of California, San Dieg↗
DOE OSTI2022

ADG: automated generation and evaluation of many-body diagrams

The goal of the present paper is twofold. First, a novel expansion many-body method applicable to superfluid open-shell nuclei, the so-called Bogoliubov in-medium similarity renormalization group (BIMSRG) theory, is formulated. This generalization of standard single-reference IMSRG theory for closed-shell systems parallels the recent extensions of coupled cluster, self-consistent Green’s function or many-body perturbation theory. Within the realm of IMSRG theories, BIMSRG provides an interesting alternative to the already existing multi-reference IMSRG (MR-IMSRG) method applicable to open-shell nuclei. The algebraic equations for low-order approximations, i.e., BIMSRG(1) and BIMSRG(2), can be derived manually without much difficulty. However, such a methodology becomes already impractical and error prone for the derivation of the BIMSRG(3) equations, which are eventually needed to reach high accuracy. Based on a diagrammatic formulation of BIMSRG theory, the second objective of the present paper is thus to describe the third version (v3.0) of the code that automatically (1) generates all valid BIMSRG(n) diagrams and (2) evaluates their algebraic expressions in a matter of seconds. This is achieved in such a way that equations can easily be retrieved for both the flow equation and the Magnus expansion formulations of BIMSRG. Expanding on this work, the first future objective is to numerically implement BIMSRG(2) (eventually BIMSRG(3)) equations and perform ab initio calculations of mid-mass open-shell nuclei.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Implementation of higher-order velocity mapping between marker particles and grid in the particle-in-cell code XGC

The global total-f gyrokinetic particle-in-cell code XGC, used to study transport in magnetic fusion plasmas or to couple with a core gyrokinetic code while functioning as an edge gyrokinetic code, implements a 5-dimensional (5D) continuum grid to perform the dissipative operations, such as plasma collisions, or to exchange the particle distribution function information with a core code. To transfer the distribution function between marker particles and a rectangular 2D velocity-space grid, XGC employs a bilinear mapping. The conservation of particle density and momentum is accurate enough in this bilinear operation, but the error in the particle energy conservation can become undesirably large and cause non-negligible numerical heating in a steep edge pedestal. In the present work we update XGC to use a novel mapping technique, based on the calculation of a pseudo-inverse, to exactly preserve moments up to the order of the discretization space. We describe the details of the implementation and we demonstrate the reduced interpolation error for a tokamak test plasma by using 1st- and 2nd-order elements with the pseudo-inverse method and comparing to the bilinear mapping.

Fusion Plasma↗
DOE OSTI2022

QCD factorization for hadronic quarkonium production at high $p_T$

Heavy quarkonium production at high transverse momentum ( p_T p T ) in hadronic collisions is explored in the QCD factorization approach. We find that the leading power in the 1/p_T 1 / p T expansion is responsible for high p_T p T regime, while the next-to-leading power contribution is necessary for the low p_T p T region. We present the first numerical analysis of the scale evolution of coupled twist-2 and twist-4 fragmentation functions (FFs) for heavy quarkonium production and demonstrate that the QCD factorization approach is capable of describing the p_T p T spectrum of hadronic J/\psi J / ψ production at the LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

DOE Energy Frontier Research Centers Center for Direct Catalytic Conversion of Biomass to Biofuels (C3Bio)

New capabilities to predict, design and control the chemistries of carbon could answer a global imperative to transition from fossil-based to sustainable transportation fuels. While the use of inexpensive hydrocarbons has been an unparalleled achievement and enabler of economic prosperity for many nations, singular dependence upon crude oil has given rise to systemic vulnerabilities in climate, energy, economic, and national security. Lignocellulosic biomass, a renewable and carbon-neutral resource, has the potential to displace an estimated annual equivalent of three billion barrels of oil in the U.S. alone (National Research Council 2009, U. S. Department of Energy, 2011). However, biomass has only one-third the energy density of crude oil (Agrawal and Singh 2009, Richard 2010) and lacks petroleum’s versatility as a feedstock for fuels and chemicals. These limitations keep biomass conversion below the efficiency level needed for strategic impact while the scientific challenge of routing carbon from one molecular context to another remains unmet. In 2009, the Center for Direct Catalytic Conversion of Biomass to Biofuels (C3Bio) recognized the potential of chemical catalysis and fast pyrolysis to overcome such limitations by transforming the main components of biomass (cellulose, xylan, and lignin) from grasses and trees directly to liquid hydrocarbons and aromatic co-products. Enabled by the EFRC high-risk, high-reward approach to grand challenge science, C3Bio researchers have been key national players in disrupting the conventional paradigm of the cellulosic biorefinery into a new future of “no carbon left behind”—the full utilization of carbon from plant cell walls in energy-dense fuels (Fig. 1). We identified catalytic and fast-pyrolytic pathways that utilize cellulose, xylan and, most significantly, lignin. We developed catalytic processes that deoxygenate and transform monomers and isolated polymers into useful products and tested their use with intact biomass. We gained control of lignin synthesis within plants and initiated tailoring biomass to its end-use through the tools of plant molecular biology and genetic engineering. C3Bio breakthroughs have increased the energy density of biomass-derived substrates via catalytic and pyrolytic conversions into products such as benzoquinones, furfural and hydroxymethylfurfural, levoglucosan and levulinic acid, methoxypropylphenols and propylbenzene. Such advances in biomass conversion would not have been possible without simultaneous advances in analytical instrumentation and methodologies, and imaging technologies and applications. The legacy science developed by C3Bio enables design and control strategies for achieving a targeted product portfolio of fuel and chemical feedstocks from a diverse range of native and tailored biomass. Our research provides the knowledge base required for a bio-economy with product streams as diverse in functionality as those of the petrochemical industry. Coupling targeted computational modeling with experimentation, we achieved: (1) fundamental understanding of biopolymers and cell wall architecture assembly, (2) discovery of new chemistries that allow the development of highly selective pathways to fuels and desirable chemicals, and (3) an integrated systems-level understanding to control catalytic and pyrolytic pathways.

09 BIOMASS FUELS↗