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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Creating superconductivity in WB 2 through pressure-induced metastable planar defects

High-pressure electrical resistivity measurements reveal that the mechanical deformation of ultra-hard WB 2 during compression induces superconductivity above 50 GPa with a maximum superconducting critical temperature, T c of 17 K at 91 GPa. Upon further compression up to 187 GPa, the T c gradually decreases. Theoretical calculations show that electron-phonon mediated superconductivity originates from the formation of metastable stacking faults and twin boundaries that exhibit a local structure resembling MgB 2 (hP3, space group 191, prototype AlB 2 ). Synchrotron x-ray diffraction measurements up to 145 GPa show that the ambient pressure hP12 structure (space group 194, prototype WB 2 ) continues to persist to this pressure, consistent with the formation of the planar defects above 50 GPa. The abrupt appearance of superconductivity under pressure does not coincide with a structural transition but instead with the formation and percolation of mechanically-induced stacking faults and twin boundaries. The results identify an alternate route for designing superconducting materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Detecting and characterizing special nuclear material for nuclear nonproliferation applications

Abstract There is an urgent need for new, better instrumentation and techniques for detecting and characterizing special nuclear material (SNM), i.e., highly enriched uranium and plutonium. The development of improved instruments and techniques requires experiments performed with the SNM itself, which is of limited availability. This paper describes the findings of experiments performed at the National Criticality Experiments Research Center conducted using new instruments and techniques on unclassified, kg-quantity SNM objects. These experiments, performed in the framework of the Department of Energy, National Nuclear Security Administration Consortium for Monitoring, Technology, and Verification, focused on detecting, characterizing, and localizing SNM samples with masses ranging from 3.3 to 13.8 kg, including plutonium and highly enriched uranium using prototype detectors and techniques. The work demonstrates SNM detection and characterization using recently-developed prototype detection systems. Specifically, we present new results in passive detection and imaging of plutonium and uranium objects using gamma-ray and dual particle (fast neutron and gamma-ray) imaging. We also present a new analysis of the delayed neutron emissions during active interrogation of uranium using a neutron generator.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Profiling expression strategies for a type III polyketide synthase in a lysate-based, cell-free system

Abstract Some of the most metabolically diverse species of bacteria (e.g., Actinobacteria) have higher GC content in their DNA, differ substantially in codon usage, and have distinct protein folding environments compared to tractable expression hosts like Escherichia coli . Consequentially, expressing biosynthetic gene clusters (BGCs) from these bacteria in E. coli often results in a myriad of unpredictable issues with regard to protein expression and folding, delaying the biochemical characterization of new natural products. Current strategies to achieve soluble, active expression of these enzymes in tractable hosts can be a lengthy trial-and-error process. Cell-free expression (CFE) has emerged as a valuable expression platform as a testbed for rapid prototyping expression parameters. Here, we use a type III polyketide synthase from Streptomyces griseus , RppA, which catalyzes the formation of the red pigment flaviolin, as a reporter to investigate BGC refactoring techniques. We applied a library of constructs with different combinations of promoters and rppA coding sequences to investigate the synergies between promoter and codon usage. Subsequently, we assess the utility of cell-free systems for prototyping these refactoring tactics prior to their implementation in cells. Overall, codon harmonization improves natural product synthesis more than traditional codon optimization across cell-free and cellular environments. More importantly, the choice of coding sequences and promoters impact protein expression synergistically, which should be considered for future efforts to use CFE for high-yield protein expression. The promoter strategy when applied to RppA was not completely correlated with that observed with GFP, indicating that different promoter strategies should be applied for different proteins. In vivo experiments suggest that there is correlation, but not complete alignment between expressing in cell free and in vivo. Refactoring promoters and/or coding sequences via CFE can be a valuable strategy to rapidly screen for catalytically functional production of enzymes from BCGs, which advances CFE as a tool for natural product research.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Wavelength-dependent photodissociation of iodomethylbutane

Ultrashort XUV pulses of the Free-Electron-LASer in Hamburg (FLASH) were used to investigate laser-induced fragmentation patterns of the prototypical chiral molecule 1-iodo-2-methyl-butane (C 5 H 11 I) in a pump-probe scheme. Ion velocity-map images and mass spectra of optical-laser-induced fragmentation were obtained for subsequent FEL exposure with photon energies of 63 eV and 75 eV. These energies specifically address the iodine 4d edge of neutral and singly charged iodine, respectively. The presented ion spectra for two optical pump-laser wavelengths, i.e., 800 nm and 267 nm, reveal substantially different cationic fragment yields in dependence on the wavelength and intensity. For the case of 800-nm-initiated fragmentation, the molecule dissociates notably slower than for the 267 nm pump. The results underscore the importance of considering optical-laser wavelength and intensity in the dissociation dynamics of this prototypical chiral molecule that is a promising candidate for future studies of its asymmetric nature.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Next-generation neutron detection using a 6 Li glass scintillator composite

Neutron detectors are crucial in fundamental science, nuclear security, safeguards, and civil applications. 3 He-filled gas proportional counters are the gold standard for thermal neutron detection, prized for their efficiency, neutron/gamma discrimination, and stability; however, the scarcity of 3 He has prompted the search for alternatives. Here, we introduce a neutron detector design based on a scintillating composite consisting of 6 Li glass scintillator particles dispersed in an organic matrix. A detector consisting of this scintillating composite, photomultiplier tubes (PMTs) for optical detection, and electronics for reading out the PMT signal in both pulse and current modes was prototyped and characterized using various neutron and gamma sources. The prototype achieves a measured intrinsic detection efficiency of 6.70 ± 0.01%, a die-away time of 10.3 ± 0.1 μs, a negligible gamma misidentification probability, and response linearity up to at least 3.7 × 10 6 incident neutrons/s established via a cross-calibration technique. This detector holds the potential to outperform traditional 3 He-gas-based neutron detection systems, offering a viable alternative amidst the ongoing 3 He shortage and promising advancements in neutron detection technology.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Developing reactors for electrifying bio-methanation: a perspective from bio-electrochemistry

The integration of microbial synthesis with renewable electricity is an emerging route for both CO 2 utilization and seasonal energy storage in the form of stored bio-electrofuels. The major benefits of electrifying bioreactors include: using highly selective bio-catalysts for CO 2 conversion under mild reaction conditions; decoupling the production of more facile electrochemical intermediates, such as hydrogen, at the electrode from the production of bio-catalyzed multi-electron and/or carbon products, such as methane or acetate; using microbes as robust and self-regenerating catalysts enabling higher efficiency and durability in CO 2 conversion systems compared to inorganic catalysis. In this Perspective, we propose research aimed at developing electro-bioreactor components that will increase the productivity of the reactor while maintaining high energy efficiency and biocompatible reaction conditions to fully realize the benefits of electrified bioreactors. Furthermore, these developments include: flow reactors with tailored 3D electrodes to optimally use the reactor volume, electrocatalysts designed for peak performance in neutral pH electrolytes, high conductivity microbial media, and new membrane separator materials with high ion conductivity and low gas permeability. Production of methane via a hybrid electrical-biological approach is taken as a case study to motivate these developments. Finally, an iterative design–manufacture–test cycle, enabled by additive manufacturing and 3D printing technologies, is proposed to rapidly prototype components prior to large-scale manufacturing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Cell-free synthetic biology for natural product biosynthesis and discovery

Natural products have applications as biopharmaceuticals, agrochemicals, and other high-value chemicals. However, there are challenges in isolating natural products from their native producers (e.g. bacteria, fungi, plants). In many cases, synthetic chemistry or heterologous expression must be used to access these important molecules. The biosynthetic machinery to generate these compounds is found within biosynthetic gene clusters, primarily consisting of the enzymes that biosynthesise a range of natural product classes (including, but not limited to ribosomal and nonribosomal peptides, polyketides, and terpenoids). Cell-free synthetic biology has emerged in recent years as a bottom-up technology applied towards both prototyping pathways and producing molecules. Recently, it has been applied to natural products, both to characterise biosynthetic pathways and produce new metabolites. This review discusses the core biochemistry of cell-free synthetic biology applied to metabolite production and critiques its advantages and disadvantages compared to whole cell and/or chemical production routes. Specifically, we review the advances in cell-free biosynthesis of ribosomal peptides, analyse the rapid prototyping of natural product biosynthetic enzymes and pathways, highlight advances in novel antimicrobial discovery, and discuss the rising use of cell-free technologies in industrial biotechnology and synthetic biology.

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

Evolution of the Data Quality Monitoring and Prompt Processing System in the proto DUNE-SP experiment

The DUNE Collaboration currently operates an experimental program based at CERN which includes a beam test and an extended cosmic ray run of two large-scale prototypes of the massive Liquid Argon Time Projection Chamber (LArTPC) for the DUNE Far Detector. The volume of data collected by the single-phase prototype (protoDUNE-SP) amounts to 3PB and the sustained rate of data sent to mass storage is O(100) MB/s. Data Quality Monitoring was implemented by directing a fraction of the data stream to the protoDUNE prompt processing system (p3s) which is optimized for continuous low-latency calculation of the vital detector metrics and various graphics including event displays. It served a crucial role throughout the life cycle of the experiment. We present our experience in leveraging the CERN computing environment and operating the system over an extended period of time, while adapting to evolving requirements and computing platform.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Mu2e DAQ and slow control systems

The Mu2e experiment at the Fermilab Muon Campus will search for the coherent neutrinoless conversion of a muon into an electron in the feld of an aluminum nucleus with a sensitivity improvement by a factor of 10,000 over existing limits. The Mu2e Trigger and Data Acquisition System (TDAQ) uses otsdaq as the online Data Acquisition System (DAQ) solution. Developed at Fermilab, otsdaq integrates both the artdaq DAQ and the art analysis frameworks for event transfer, fltering, and processing. otsdaq is an online DAQ software suite with a focus on fexibility and scalability and provides a multiuser, web-based, interface accessible through a web browser. The data stream from the detector subsystems is read by a software flter algorithm that selects events which are combined with the data fux coming from a Cosmic Ray Veto System. The Detector Control System (DCS) has been developed using the Experimental Physics and Industrial Control System (EPICS) open source platform for monitoring, controlling, alarming, and archiving. The DCS System has been integrated into otsdaq. A prototype of the TDAQ and the DCS systems has been built at Fermilab’s Feynman Computing Center. In this paper, we report on the progress of the integration of this prototype in the online otsdaq software.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Framework for custom event sample augmentations for ATLAS analysis data

For HEP event processing, data is typically stored in column-wise synchronized containers, such as most prominently ROOT’s TTree, which have been used for several decades to store by now over 1 exabyte. These containers can combine row-wise association capabilities needed by most HEP event processing frameworks (e.g. Athena for ATLAS) with column-wise storage, which typically results in better compression and more efficient support for many analysis use-cases. One disadvantage is that these containers, TTree in the HEP use-case, require to contain the same attributes for each entry/row (representing events), which can make extending the list of attributes very costly in storage, even if those are only required for a small subsample of events. Since the initial design, the ATLAS software framework features powerful navigational infrastructure to allow storing custom data extensions for subsamples of events in separate, but synchronized containers. This allows adding event augmentations to ATLAS standard data products (such as DAOD-PHYS or PHYSLITE) avoiding duplication of those core data products, while limiting their size increase. For this functionality, the framework does not rely on any associations made by the I/O technology (i.e. ROOT), however it supports TTree friends and builds the associated index to allow for analysis outside of the ATLAS framework. A prototype based on the Long-Lived Particle search is implemented and preliminary results with this prototype will be presented. At this point, augmented data are stored within the same file as the core data. Storing them in separate files will be investigated in future, as this could provide more flexibility, e.g. certain sites may only want a subset of several augmentations or augmentations can be archived to tape once their analysis is complete.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Celeritas: Accelerating Geant4 with GPUs

Celeritas [1] is a new Monte Carlo (MC) detector simulation code designed for computationally intensive applications (specifically, High Lumi- nosity Large Hadron Collider (HL-LHC) simulation) on high-performance heterogeneous architectures. In the past two years Celeritas has advanced from prototyping a GPU-based single physics model in infinite medium to implementing a full set of electromagnetic (EM) physics processes in complex geometries. The current release of Celeritas, version 0.3, has incorporated full device-based navigation, an event loop in the presence of magnetic fields, and detector hit scoring. New functionality incorporates a scheduler to offload electromagnetic physics to the GPU within a Geant4-driven simulation, enabling integration of Celeritas into high energy physics (HEP) experimental frameworks such as CMSSW. On the Summit supercomputer, Celeritas performs EM physics between 6 and 32 faster using the machine’s Nvidia GPUs compared to using only CPUs. When running a multithreaded Geant4 ATLAS test beam application with full hadronic physics, using Celeritas to accelerate the EM physics results in an overall simulation speedup of 1.8–2.3× on GPU and 1.2× on CPU.

Johnson, Seth R.↗
DOE OSTI2024

Conceptual Design of the Moderator Test Station at the Spallation Neutron Source

We describe the Moderator Test Station (MTS), under construction at the Spallation Neutron Source. We will leverage the Beam Test Facility (BTF) at the Spallation Neutron Source to provide a moderator neutronics test stand with which we will verify the anticipated performance gains expected and required from the innovative moderator concepts central to the SNS Second Target Station (STS) and the future of the First Target Station (FTS). These concepts include large-volume para-hydrogen moderators and high-brightness tube moderators. The MTS will add to the existing BTF a proton beam chopper similar to that already used in the SNS at the RFQ exit (the so-called MEBT chopper), various proton beam transport components, a neutron-producing target, a cryogenic moderator test stand, a reflector-shielding assembly, and a performance assessment neutron beamline. The MTS will provide the ability to test a wide variety of moderators in a prototypic configuration, simultaneously measuring the neutronic performance of the moderator concept central to the anticipated STS gains and developing the instrumentation necessary to provide that performance in a production environment. The presentation will describe the MTS, its progress, and the way we optimize the prototypic nature of the moderators we will test.

Iverson, Erik B↗
DOE OSTI2025

Excellent Timing Cherenkov Light Detection for Dual-readout High-granularity Calorimetry

We are developing a Cherenkov detector aiming for applications in the next-generation calorimetry. It is a calorimetry that combines dual-readout and high-granularity with excellent timing capability. This work is to prove the concept of the Cherenkov detector utilizing a resistive plate chamber (RPC) with Diamond-Like Carbon as resistive electrode. The first prototype was tested with β-rays and cosmic-rays. This paper discusses the behavior of the charge spectrum and the time resolution of the first prototype.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Impact of Numerical Hydrodynamics in Turbulent Mixing Transition Simulations

Underresolved simulations are unavoidable in high Reynolds (Re) and Mach (Ma) number turbulent flow applications at scale. Implicit large-Eddy simulation (ILES) often becomes the effective strategy to capture the dominating effects of convectively driven flow instabilities. We evaluate the impact of three distinct numerical strategies in simulations of transition and turbulence decay with ILES: the Harten–Lax–van Leer (HLL) Riemann solver applying Strang splitting and a Lagrange-plus-Remap formalism to solve the directional sweep—denoted split; the Harten–Lax–Van Leer-Contact (HLLC) Riemann solver using a directionally unsplit strategy and parabolic reconstruction—denoted unsplit; and the HLLC Riemann solver using unsplit and a low-Ma correction (LMC)—denoted unsplit*. Three case studies are considered: (1) a shock tube problem prototyping shock-driven turbulent mixing, (2) the Taylor–Green Vortex (TGV) prototyping transition to turbulence, and, (3) an homogeneous isotropic turbulence (HIT) case, focusing on the impact of discretization on transition and decay from fixed well-characterized initial conditions. Significantly more accurate predictions are provided by the unsplit schemes, in particular, when augmented with the LMC. For given resolution, only the unsplit schemes predict the turbulent mixing transition after reshock observed in the shock tube experiments. Relevant comparisons of ILES based on Euler and Navier–Stokes equations addressing potential occurrence of low-Re regimes in the applications are presented. Unsplit schemes are instrumental in allowing to capture the spatial development of the TGV flow and its validation at prescribed Re with significantly less resolution. HIT analysis confirms higher simulated turbulence Re and increased small-scale content associated with the unsplit discretizations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Describing adsorption of benzene, thiophene, and xenon on coinage metals by using the Zaremba–Kohn theory-based model

Semilocal (SL) density functional approximations (DFAs) are widely applied but have limitations due to their inability to incorporate long-range van der Waals (vdW) interaction. Non-local functionals (vdW-DF, VV10, and rVV10) or empirical methods (DFT+D, DFT+vdW, and DFT+MBD) are used with SL-DFAs to account for such missing interaction. The physisorption of a molecule on the surface of the coinage metals (Cu, Ag, and Au) is a typical example of systems where vdW interaction is significant. However, it is difficult to find a general method that reasonably describes both adsorption energy and geometry of even the simple prototypes of cyclic and heterocyclic aromatic molecules such as benzene (C 6 H 6 ) and thiophene (C 4 H 4 S), respectively, with reasonable accuracy. Here, we present an alternative scheme based on Zaremba–Kohn theory, called DFT+vdW-dZK. We show that unlike other popular methods, DFT+vdW-dZK and particularly SCAN+vdW-dZK give an accurate description of the physisorption of a rare-gas atom (xenon) and two small albeit diverse prototype organic molecules on the (111) surfaces of the coinage metals.

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

Development of the materials analysis and particle probe for Proto-MPEX

The Prototype Material Plasma Exposure eXperiment (Proto-MPEX) is a linear plasma device being used in plasma source research and development (R&D) for the proposed MPEX. Once the R&D is completed, this device can also be used to perform plasma–material interaction studies. To perform these studies, a new materials analysis and particle probe (MAPP) has been constructed. The MAPP’s components are a sample holder and manipulator and a custom vacuum chamber with ports to facilitate surface chemistry diagnostics. The MAPP’s overall design enables rapid sample turnaround and in vacuo surface characterization. The surface analysis vacuum chamber has ports for x-ray photoelectron spectroscopy, thermal desorption spectroscopy, back-scatter ion scattering spectroscopy, forward-scatter ion scattering spectroscopy, and direct recoil spectroscopy. The sample manipulator and holder is a Lesker/UHV Multi-Centre Analytical Stage, which is used to place the samples in the exposure region of the Proto-MPEX or the analysis position in the MAPP vacuum chamber. The sample holder has a heating capability of up to 1200 °C for heated exposure and for desorption studies. In this work, we present the MAPP’s design and the first tungsten sample exposure with ex situ analysis that shows a surface deposition layer on the exposed target, highlighting the need for additional in situ measurements on the Proto-MPEX.

Beers, C. J. (ORCID:0000000150985459)↗