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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Basis light-front quantization for a chiral nucleon-pion Lagrangian

We present the first application of the basis light-front quantization method to a simple chiral model of the nucleon-pion system as a relativistic bound state for the physical proton. In this work, the light-front mass-squared matrix of the nucleon-pion system is obtained within a truncated basis. The mass and the corresponding light-front wave function (LFWF) of the proton are computed by numerical diagonalization of the resulting mass-squared matrix. With the boost-invariant LFWF, we calculate the probability density distribution of the pion's longitudinal momentum fraction and the Dirac form factor of the proton.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Light mesons within the basis light-front quantization framework

In this work, we study the light-unflavored mesons as relativistic bound states in the nonperturbative Hamiltonian formalism of the basis light-front quantization approach. The dynamics for the valence quarks of these mesons is specified by an effective Hamiltonian containing the one-gluon exchange interaction and the confining potentials both introduced in our previous work on heavy quarkonia, supplemented additionally by a pseudoscalar contact interaction. We diagonalize this Hamiltonian in our basis function representation to obtain the mass spectrum and the light-front wave functions (LFWFs). Based on these LFWFs, we then study the structure of these mesons by computing the electromagnetic form factors, the decay constants, the parton distribution amplitudes, and the parton distribution functions. Our results are comparable to those from experiments and other theoretical models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Trailhead for quantum simulation of SU(3) Yang-Mills lattice gauge theory in the local multiplet basis

Maintaining local interactions in the quantum simulation of gauge field theories relegates most states in the Hilbert space to be unphysical—theoretically benign, but experimentally difficult to avoid. Reformulations of the gauge fields can modify the ratio of physical to gauge-variant states often through classically preprocessing the Hilbert space and modifying the representation of the field on qubit degrees of freedom. This paper considers the implications of representing SU(3) Yang-Mills gauge theory on a lattice of irreducible representations in both a global basis of projected global quantum numbers and a local basis in which controlled-plaquette operators support efficient time evolution. Classically integrating over the internal gauge space at each vertex (e.g., color isospin and color hypercharge) significantly reduces both the qubit requirements and the dimensionality of the unphysical Hilbert space. Initiating tuning procedures that may inform future calculations at scale, the time evolution of one and two plaquettes are implemented on one of IBM’s superconducting quantum devices, and early benchmark quantities are identified. The potential advantages of qudit environments, with either constrained two-dimensional hexagonal or one dimensional nearest-neighbor internal state connectivity, are discussed for future large-scale calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Massless and massive photons within basis light-front quantization

We compute the structure function, transverse momentum dependent parton distributions (TMDs), and generalized parton distributions (GPDs) for the photon from the light-front quantum electrodynamics (QED) Hamiltonian, determined for its constituent bare photon and electron-positron Fock components within the basis light-front quantization framework. While the structure function and GPDs align well with expectations, some oscillatory behavior in the TMDs emerges as a finite-basis artifact. We also compute the GPD and the corresponding structure function for the longitudinal polarization mode of the massive photon. We further study the photon mass dependence of the calculated observables. After performing nonperturbative renormalization, we obtain a good quality description of the perturbative QED properties of the photon, as well as good agreement with the experimental data for the massless photon’s structure function.

Ab initio calculations↗
DOE OSTI2023

Structural basis of the amidase ClbL central to the biosynthesis of the genotoxin colibactin

Colibactin is a genotoxic natural product produced by select commensal bacteria in the human gut microbiota. The compound is a bis-electrophile that is predicted to form interstrand DNA cross-links in target cells, leading to double-strand DNA breaks. The biosynthesis of colibactin is carried out by a mixed NRPS–PKS assembly line with several noncanonical features. An amidase, ClbL, plays a key role in the pathway, catalyzing the final step in the formation of the pseudodimeric scaffold. ClbL couples α-aminoketone and β-ketothioester intermediates attached to separate carrier domains on the NRPS–PKS assembly. Here, the 1.9 Å resolution structure of ClbL is reported, providing a structural basis for this key step in the colibactin biosynthetic pathway. The structure reveals an open hydrophobic active site surrounded by flexible loops, and comparison with homologous amidases supports its unusual function and predicts macromolecular interactions with pathway carrier-protein substrates. Modeling protein–protein interactions supports a predicted molecular basis for enzyme–carrier domain interactions. Overall, the work provides structural insight into this unique enzyme that is central to the biosynthesis of colibactin.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Structural analysis of the NifL-NifA complex reveals the molecular basis of anti-activation of nitrogen fixation gene expression in Azotobacter vinelandii

Understanding the molecular basis of regulated nitrogen (N 2 ) fixation is essential for engineering N 2 -fixing bacteria that fulfill the demand of crop plants for fixed nitrogen, reducing our reliance on synthetic nitrogen fertilizers. In Azotobacter vinelandii and many other members of Proteobacteria, the two-component system comprising the anti-activator protein (NifL) and the Nif-specific transcriptional activator (NifA)controls the expression of nif genes, encoding the nitrogen fixation machinery. The NifL-NifA system evolved the ability to integrate several environmental cues, such as oxygen, nitrogen, and carbon availability. The nitrogen fixation machinery is thereby only activated under strictly favorable conditions, enabling diazotrophs to thrive in competitive environments. While genetic and biochemical studies have enlightened our understanding of how NifL represses NifA, the molecular basis of NifA sequestration by NifL depends on structural information on their interaction. Here, we present mechanistic insights into how nitrogen fixation is regulated by combining biochemical and genetic approaches with a low-resolution cryo-electron microscopy (cryo-EM) map of the oxidized NifL-NifA complex. Our findings define the interaction surface between NifL and NifA and reveal how this interaction can be manipulated to generate bacterial strains with increased nitrogen fixation rates able to secrete surplus nitrogen outside the cell, a crucial step in engineering improved nitrogen delivery to crop plants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Molecular basis of TMED9 oligomerization and entrapment of misfolded protein cargo in the early secretory pathway

Intracellular accumulation of misfolded proteins causes serious human proteinopathies. The transmembrane emp24 domain 9 (TMED9) cargo receptor promotes a general mechanism of cytotoxicity by entrapping misfolded protein cargos in the early secretory pathway. However, the molecular basis for this TMED9-mediated cargo retention remains elusive. Here, we report cryo–electron microscopy structures of TMED9, which reveal its unexpected self-oligomerization into octamers, dodecamers, and, by extension, even higher-order oligomers. The TMED9 oligomerization is driven by an intrinsic symmetry mismatch between the trimeric coiled coil domain and the tetrameric transmembrane domain. Using frameshifted Mucin 1 as an example of aggregated disease-related protein cargo, we implicate a mode of direct interaction with the TMED9 luminal Golgi-dynamics domain. The structures suggest and we confirm that TMED9 oligomerization favors the recruitment of coat protein I (COPI), but not COPII coatomers, facilitating retrograde transport and explaining the observed cargo entrapment. Our work thus reveals a molecular basis for TMED9-mediated misfolded protein retention in the early secretory pathway.

Science & Technology - Other Topics↗
DOE OSTI2020

Valence structures of light and strange mesons from the basis light-front quantization framework

In this work, we apply the basis light-front quantization (BLFQ) framework to solve for the structures of mesons with light and strange valence quarks. Our approach treats mesons as relativistic bound states with quarks confined in both the transverse direction and the light-front longitudinal direction. The spin-orbit interactions of these confined quarks are further specified by the Nambu–Jona-Lasinio model. We address the U(1)A axial anomaly by including the Kobayashi-Maskawa-’t Hooft interaction regularized by our basis. We present the structures of the pion, the kaon, the eta meson, and the eta-prime meson in terms of their valence light-front wave functions obtained from the eigenvalue problem of our light-front Hamiltonian.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

ASDF: A Compiler for Qwerty, a Basis-Oriented Quantum Programming Language

Qwerty is a high-level quantum programming language built on bases and functions rather than circuits. This new paradigm introduces new challenges in compilation, namely synthesizing circuits from basis translations and automatically specializing adjoint or predicated forms of functions. This paper presents ASDF, an open-source compiler for Qwerty that answers these challenges in compiling basis-oriented languages. Enabled with a novel high-level quantum IR implemented in the MLIR framework, our compiler produces OpenQASM 3 or QIR for either simulation or execution on hardware. Our compiler is evaluated by comparing the fault-tolerant resource requirements of generated circuits with other compilers, finding that ASDF produces circuits with comparable cost to prior circuit-oriented compilers.

Adams, Austin J [Georgia Tech]↗
DOE OSTI2020

Molecular basis for the distinct cellular functions of the Lsm1–7 and Lsm2–8 complexes

Eukaryotes possess eight highly conserved Lsm (like Sm) proteins that assemble into circular, heteroheptameric complexes, bind RNA, and direct a diverse range of biological processes. Among the many essential functions of Lsm proteins, the cytoplasmic Lsm1–7 complex initiates mRNA decay, while the nuclear Lsm2–8 complex acts as a chaperone for U6 spliceosomal RNA. It has been unclear how these complexes perform their distinct functions while differing by only one out of seven subunits. Here, we elucidate the molecular basis for Lsm-RNA recognition and present four high-resolution structures of Lsm complexes bound to RNAs. The structures of Lsm2–8 bound to RNA identify the unique 2',3' cyclic phosphate end of U6 as a prime determinant of specificity. In contrast, the Lsm1–7 complex strongly discriminates against cyclic phosphates and tightly binds to oligouridylate tracts with terminal purines. Lsm5 uniquely recognizes purine bases, explaining its divergent sequence relative to other Lsm subunits. Lsm1–7 loads onto RNA from the 3' end and removal of the Lsm1 carboxy-terminal region allows Lsm1–7 to scan along RNA, suggesting a gated mechanism for accessing internal binding sites. These data reveal the molecular basis for RNA binding by Lsm proteins, a fundamental step in the formation of molecular assemblies that are central to eukaryotic mRNA metabolism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Wavefront shaping with a Hadamard basis for scattering soil imaging

Here, soil is a scattering medium that inhibits imaging of plant-microbial-mineral interactions that are essential to plant health and soil carbon sequestration. However, optical imaging in the complex medium of soil has been stymied by the seemingly intractable problems of scattering and contrast. Here, we develop a wavefront shaping method based on adaptive stochastic parallel gradient descent optimization with a Hadamard basis to focus light through soil mineral samples. Our approach allows a sparse representation of the wavefront with reduced dimensionality for the optimization. We further divide the used Hadamard basis set into subsets and optimize a certain subset at once. Simulation and experimental optimization results demonstrate our method has an approximately seven times higher convergence rate and overall better performance compared to that with optimizing all pixels at once. The proposed method can benefit other high-dimensional optimization problems in adaptive optics and wavefront shaping.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Phase retrieval using Gaussian basis functions

A wavefront map of arbitrary aperture can be represented by a sum of Gaussian basis functions. Its performance is compared here to other representation methods such as orthonormal polynomials and Fourier modes. Gaussian basis functions can be applied to phase retrieval of high-frequency wavefront maps. Experiments show good agreement with direct measurements by a wavefront sensor. Finally, optimum measurement conditions are discussed based on the statistics of wavefront properties.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Molecular basis of P[II] major human rotavirus VP8* domain recognition of histo-blood group antigens

Initial cell attachment of rotavirus (RV) to specific cell surface glycan receptors, which is the essential first step in RV infection, is mediated by the VP8* domain of the spike protein VP4. Recently, human histo-blood group antigens (HBGAs) have been identified as receptors or attachment factors for human RV strains. RV strains in the P[4] and P[8] genotypes of the P[II] genogroup share common recognition of the Lewis b (Le b ) and H type 1 antigens, however, the molecular basis of receptor recognition by the major human P[8] RVs remains unknown due to lack of experimental structural information. Here, we used nuclear magnetic resonance (NMR) spectroscopy-based titration experiments and NMR-derived high ambiguity driven docking (HADDOCK) methods to elucidate the molecular basis for P[8] VP8* recognition of the Leb (LNDFH I) and type 1 HBGAs. We also used X-ray crystallography to determine the molecular details underlying P[6] recognition of H type 1 HBGAs. Unlike P[6]/P[19] VP8*s that recognize H type 1 HBGAs in a binding surface composed of an α-helix and a β-sheet, referred as the “βα binding site”, the P[8] and P[4] VP8*s bind Le b HBGAs in a previously undescribed pocket formed by the edges of two β-sheets, referred to as the “ββ binding site”. Importantly, the P[8] and P[4] VP8*s retain binding capability to non-Le b type 1 HBGAs using the βα binding site. The presence of two distinct binding sites for Le b and non-Le b HBGA glycans in the P[8] and P[4] VP8* domains suggests host-pathogen co-evolution under structural and functional adaptation of RV pathogens to host glycan polymorphisms. Assessment and understanding of the precise impact of this co-evolutionary process in determining RV host ranges and cross-species RV transmission should facilitate improved RV vaccine development and prediction of future RV strain emergence and epidemics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Dosimeter Area Monitoring Program (DAMP) Technical Basis Document

This document provides a technical basis for establishing a Dosimetry-based Area Monitoring Program (DAMP) at Lawrence Livermore National Laboratory (LLNL). A DAMP is part of a comprehensive routine monitoring program and provides information about radiation levels inside and outside of Radiologically-Controlled Areas (RCAs). The routine, hand-held radiation survey program driven by the Health Physics Discipline Action Plan (HP-DAP) helps to ensure radiological conditions within RCAs are well-characterized and routinely monitored; however, such surveys are a snapshot in time, whereas area monitoring dosimeters (AMDs) continuously monitor radiation doses in the areas where they are installed. Together, data from the hand-held radiation surveys and the DAMP provides a comprehensive picture of radiation environment at LLNL. A DAMP helps to verify the effectiveness of established engineered and administrative controls while documenting that radiation doses in RCAs are below that which requires individual monitoring. This document establishes the basis for determining which model of dosimeter to use, the exchange frequency, the occupancy factor, monitoring locations, and a method for evaluating AMD results.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2022

Technical Basis for Advanced Artificial Intelligence and Machine Learning Adoption in Nuclear Power Plants

The research and development reported here is part of the Technology Enabled Risk-Informed Maintenance Strategy project sponsored by the U.S. Department of Energy’s Light Water Reactor Sustainability program. The primary objective of the research presented in this report is to produce a technical basis for developing explainable and trustable artificial intelligence (AI) and machine learning (ML) technologies. The technical basis will lay the foundation for addressing the technical and regulatory adoption challenges of AI/ML technologies across plant assets and the nuclear industry at scale and to achieve seamless cost-effective automation without compromising plant safety and reliability.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Tier 2 Safety Basis Document: Weapons and Complex Integration - Building 225

This Safety Basis Document (SBD) covers operations in the Weapons and Complex Integration (WCI) Building 225 (B225) facility. B225 is located in the southwestern quadrant of Lawrence Livermore National Laboratory (LLNL) and is operated and owned by WCI. This SBD satisfies the requirements of LLNL ES&H Manual Document 3.1, Nonnuclear Safety Basis Program (Ref. 2). B225 is classified as a Low Hazard Facility based on the inventory of radiological materials. Other hazards in B225: chemicals, radiation generating devices, and industrial hazards are managed at the Light Science and Industry (LSI) level. Biological and explosive hazards are not authorized in B225. There are four general Administrative Controls (ACs) identified as the B225 Operational Safety Requirements (OSRs). These administrative controls are deemed sufficient to ensure safe operations with respect to co-located workers and the public. Other safety features and administrative requirements are required by the LLNL ES&H Manual, including those to protect the facility workers and the environment, but these have not been selected as credited controls to protect the co-located workers or the public, which are the target populations of concern for the SBD.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2023

Advanced Fuel Cycle Cost Basis Report: Module D1-4 and Module D1-5 Ceramic Pelletized Sodium-Cooled Fast Reactor (SFR) Fuel Fabrication Ceramic Vibrocompacted Fuel Fabrication

This is a cost module that is part of the Advanced Fuel Cycle -- Cost Basis Report. Module D1-4: Nature of this module update (Rev 1) from previous advanced fuel cycle cost basis reports (AFCCBRs): new life cycle cost data on U,Pu SFR mixed oxide (MOX) fuels is derived from the Nonproliferation Assessment Systems Analysis Program (NASAP) conducted in the late 1970s. Highassay low-enriched uranium (HALEU) ceramic fuel is also discussed in more detail compared to earlier AFC-CBRs, since some advanced SFR concepts currently under development will require this HALEU fuel type for startup. Module D1-5: Nature of this FY-21 module update from previous AFC-CBRs: this module includes a few new references and a somewhat expanded discussion of vibrocompaction fuel fabrication technology. The WIT values for VIPAC are pegged directly to those for conventional LWR and SFR pelletized U,Pu MOX (note that this module now includes VIPAC MOX fuel for LWRs in addition to SFRs). Based on information from Russia, where VIPAC has been studied extensively, the unit costs are expressed as a percentage of those in the new updated Module D1-2 (pelletized U,Pu MOX) and new updated Module D1-4 (pelletized U,Pu MOX) for large NOAK fabrication facilities of the same production capacity. Since both ceramic pelletized MOX Modules D1-2 and D1-4 benefitted from analysis of 1970s NASAP data, by extension this Module D1-5 also benefits.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Technical Basis Update for the Design Life Extension of the SAVY-4000® Series of Containers

This technical basis update focuses on the design life of the SAVY-4000® (hereafter “SAVY”) series of nuclear material storage container (e.g., used to store, transport, and handle special nuclear material outside of a glovebox), previously approved under DOE Manual 441.1-1, Nuclear Material Packaging Manual. The SAVY is approved for storing all authorized contents for a period of 15 years. The lifetime extension technical basis is established on the compiled technical data from the on-going SAVY and Hagan surveillance programs, destructive analysis results, accelerated aging studies, and performance testing, in line with the regulatory rigor of DOE M441.1-1.

42 ENGINEERING↗