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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Determining and Unlocking Untapped Demand-Side Management Potential in South Africa: Demand Response at the Grid Edge

The National Renewable Energy Laboratory (NREL), funded through the Climate Technology and Change Network (CTCN), has provided technical assistance to key energy sector entities in South Africa to examine untapped demand-side management potential. NREL partnered with the Council for Scientific and Industrial Research (CSIR) and included key South Africa stakeholders: Eskom, the South African National Energy Development Institute (SANEDI), and the Department of Mineral and Resources and Energy (DMRE), including the CTCN National Designated Entity (NDE), the Department of Science and Innovation (DSI). South Africa is currently experiencing an energy crisis with extensive load shedding. While the load shedding crisis in South Africa is a supply side problem, demand-side management provides opportunities to achieve energy efficiency and to reduce peak demand. DSM also has huge potential to help alleviate load shedding, which is a last resort form of DSM.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Cytochrome Nanowire XRD

Microbial metabolism plays an important role in the global cycling of carbon, nutrients, and metals. Recent discovery of microorganisms sharing energy using direct electrical connections might represent a prominent strategy by which anaerobic microorganisms interact with the diversity of environments. The purpose of the proposed research is to apply these newly developed principles of electron exchange in microbial communities to the study of biogeochemical cycling in climate and subsurface systems. Previous studies revealed that soil bacteria Geobacter sulfurreducens produce conductive pili nanofilaments that facilitate long-range electron transport to extracellular electron acceptors and other cells. This discovery has already transformed our understanding of the function of microbial communities in diverse environments, making basic contributions to microbial ecology and helping to improve practical applications such as increasing current output of microbial fuel cells and enhancing the conversion of organic waste to methane. Microbial electron exchange via pili may also contribute to methane production in terrestrial environments that are major sources of atmospheric methane. However, the mechanism of electron transport through pili is not well understood. Initial studies have suggested that pili exhibit metallic-like conductivity similar to conducting polymer polyaniline. However, these studies were limited to electrical measurements. X-ray diffraction studies have suggested that aromatic amino acids tyrosine and phenylalanine are closely packed in pili. But these studies used homology modeling to predict the pilus assembly and information about the number of monomers in each pilus assembly unit and their organization are still lacking. The central hypothesis of this proposal is aromatics in pili enable intermolecular electron delocalization due to pi-stacking that can give rise to metallic-like conductivity. By analyzing pili structure using infrared scattering-scanning near field optical microscope (IR s-SNOM) and combining with solution NMR, Focused Ion Beam (FIB and computational capabilities, this work will provide comprehensive understanding of the conduction mechanism from a structure-function perspective. The specific aims are: 1) With infrared scattering scanning near field optical microscope (IR s-SNOM), image the organization and density of pilin monomers and pH-induced conformational changes in a pilus filament. 2) With solution NMR, resolve pH-induced structural changes in the pilin monomer. 3) Using Focused Ion Beam (FIB), draw electrodes on single pili to measure their conductivity. 4) With computational modeling using the NWChem, simulate the effect of environment on the electronic properties of pili as a function of pH. The proposed work will gain the nanoscale insight into the structure of the pili, as the basis for understanding interspecies electrical communications. The improved understanding will be harnessed to accelerate bioenergy production and bioremediation using pili as well as for predictive modeling of carbon cycling in diverse environments to reach the central goals of DOE-BER to develop sustainable energy sources, regulate the contaminants in the subsurface and understand the effects of greenhouse gas emissions on biosphere. The proposed studies will provide design principles for engineering of electrical interactions among these communities by manipulating the amino acid composition of pili. Moreover, these studies will identify the forces that maintain the function of these communities in the face of environmental perturbation. Therefore, these studies will help to address the need "to incorporate process understanding of biogeochemical cycling into a scalable hierarchy of predictive capabilities" specified in EMSL's Science Themes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Expanded Coverage of Phytocompounds by Mass Spectrometry Imaging Using On-Tissue Chemical Derivatization by 4-APEBA

Probing the entirety of any species metabolome is an analytical grand challenge, especially at a cellular scale. Where spatial metabolomics, completed primarily by matrix-assisted laser desorption/ionization (MALDI), has limited molecular coverage for several reasons. To expand the scope of spatial metabolomics, we developed an on-tissue chemical derivatization (OTCD) workflow using 4-APEBA for confident identification of several dozen elusive phytocompounds, including several phytohormones, which have various roles within stress responses and cellular communication. Superiority of 4-APEBA is established in comparison to other derivatization agents with (1) broad specificity towards carbonyls, (2) low background, and (3) introduction of bromine isotopes, where the latter two facilitate confident bioinformatics. In conclusion, the outlined workflow trailblazes a path towards spatial hormonomics within plant samples, enhancing detection of carboxylates, aldehydes, ketones, and plausibly phenols.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Millikelvin measurements of permittivity and loss tangent of lithium niobate

Lithium niobate is an electro-optic material with many applications in microwave and optical signal processing, communication, quantum sensing, and quantum computing. In this Letter, we present findings on evaluating the complex electromagnetic permittivity of lithium niobate at millikelvin temperatures. Measurements are carried out using a resonant-type method with a superconducting radio-frequency cavity operating at 7 GHz and designed to characterize anisotropic dielectrics. The relative permittivity tensor and loss tangent are measured at 50 mK with unprecedented accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Neck Muscle Coactivation Response to Varied Levels of Mental Workload During Simulated Flight Tasks

Objective To evaluate neck muscle coactivation across different levels of mental workload during simulated flight tasks. Background Neck pain (NP) is highly prevalent among military aviators. Given the complex nature within the flight environment, mental workload may be a risk factor for NP. This may induce higher levels of neck muscle coactivity, which over time may accelerate fatigue, increase neck discomfort, and affect flight task performance. Method Three counterbalanced mental workload conditions represented by simulated flight tasks modulated by interstimulus frequency and complexity were investigated using the Modifiable Multitasking Environment (ModME). The primary measure was a neck coactivation index to describe the neuromuscular effort of the neck muscles as a system. Additional measures included perceived workload (NASA TLX), subjective discomfort, and task performance. Participants ( n = 60; 30M, 30F) performed three test conditions over 1 hr each while seated in a simulated seating environment. Results Neck coactivation indices (CoA) and subjective neck discomfort corresponded with increasing level of mental workload. Average CoAs for low, medium, and high workloads were: .0278(SD = .0232), .0286(SD = .0231), and .0295(SD = .0228), respectively. NASA TLX mental, temporal, effort, and overall scores also increased with the level of mental workload assigned. For ModME task performance, the overall performance score, monitoring accuracy, and resource management accuracy decreased while reaction times increased with the increasing level of mental workload. Communication accuracy was lowest with the low mental workload but had higher reaction times relative to increasing workload. Conclusion Mental workload affects neck muscle coactivation during combinations of simulated flight tasks within a simulated helicopter seating environment. Application The results of this study provide insights into the physical response to mental workload. With increasing multisensory modalities within the work environment, these insights may assist the consideration of physical effects from cognitive factors.

Behavioral Sciences↗
DOE OSTI2020

Energy-Efficient Self-Organization and Swarm Behavior in Active Matter

Living systems have the unique ability to form hierarchical assemblies, in which individual constituents can perform tasks cooperatively and emergently. Harnessing such properties is a long-standing challenge for the rational design of dynamic materials, that can respond to their environment, communicate with one another, and undergo a rapid, reversible, assembly through the transduction of energy. Recent developments in the design of smart and active colloidal building blocks have led to tremendous breakthroughs, with, for instance, the onset of synthetic photoactivated active assemblies. In this project, we develop a combined experimental, computational, theoretical and Machine Learning framework to shed light on the physical underpinnings of such assembly processes and program the assembly of smart active materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

PETSc/TAO Users Manual (Rev. 3.19)

This manual describes the use of the Portable, Extensible Toolkit for Scientific Computation (PETSc) and the Toolkit for Advanced Optimization (TAO) for the numerical solution of partial differential equations and related problems on high-performance computers. PETSc/TAO is a suite of data structures and routines that provide the building blocks for the implementation of large-scale application codes on parallel (and serial) computers. PETSc uses the MPI standard for all distributed memory communication. PETSc/TAO includes a large suite of parallel linear solvers, nonlinear solvers, time integrators, and opti mization that may be used in application codes written in Fortran, C, C++, and Python (via petsc4py; see Getting Started). PETSc provides many of the mechanisms needed within parallel application codes, such as parallel matrix and vector assembly routines. The library is organized hierarchically, enabling users to employ the level of abstraction that is most appropriate for a particular problem. By using techniques of object-oriented programming, PETSc provides enormous flexibility for users. PETSc is a sophisticated set of software tools; as such, for some users it initially has a much steeper learning curve than packages such as MATLAB or a simple subroutine library. In particular, for individuals without some computer science background, experience programming in C, C++, python, or Fortran and experience using a debugger such as gdb or lldb, it may require a significant amount of time to take full advantage of the features that enable efficient software use. However, the power of the PETSc design and the algorithms it incorporates may make the efficient implementation of many application codes simpler than “rolling them” yourself. For many tasks a package such as MATLAB is often the best tool; PETSc is not intended for the classes of problems for which effective MATLAB code can be written. There are several packages, built on PETSc, that may satisfy your needs without requiring directly using PETSc. We recommend reviewing these packages functionality before starting to code directly with PETSc. PETSc can be used to provide a “MPI parallel linear solver” in an otherwise sequential, or OpenMP parallel code. This approach cannot provide extremely large improvements in the application time by utilizing large numbers of MPI processes but can still improve the performance. Certainly all parts of a previously sequential code need not be parallelized but the matrix generation portion must be parallelized to expect true scalability to large numbers of MPI processes. See PCMPI for details on how to utilize the PETSc MPI linear solver server. Since PETSc is under continued development, small changes in usage and calling sequences of routines will occur. PETSc has been supported for twenty-five years; see mailing list information on our website for information on contacting support.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Randomized Projection for Rank-Revealing Matrix Factorizations and Low-Rank Approximations

Rank-revealing matrix decompositions provide an essential tool in spectral analysis of matrices, including the Singular Value Decomposition (SVD) and related low-rank approximation techniques. QR with Column Pivoting (QRCP) is usually suitable for these purposes, but it can be much slower than the unpivoted QR algorithm. For large matrices, the difference in performance is due to increased communication between the processor and slow memory, which QRCP needs in order to choose pivots during decomposition. Our main algorithm, Randomized QR with Column Pivoting (RQRCP), uses randomized projection to make pivot decisions from a much smaller sample matrix, which we can construct to reside in a faster level of memory than the original matrix. This technique may be understood as trading vastly reduced communication for a controlled increase in uncertainty during the decision process. Furthermore, for rank-revealing purposes, the selection mechanism in RQRCP produces results that are the same quality as the standard algorithm, but with performance near that of unpivoted QR (often an order of magnitude faster for large matrices). Additionally, we also propose two formulas that facilitate further performance improvements. The first efficiently updates sample matrices to avoid computing new randomized projections. The second avoids large trailing updates during the decomposition in truncated low-rank approximations. Our truncated version of RQRCP also provides a key initial step in our truncated SVD approximation, TUXV. These advances open up a new performance domain for large matrix factorizations that will support efficient problem-solving techniques for challenging applications in science, engineering, and data analysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Thermal Model Heat Rate Predictions of the AGR-5/6/7 Experiment

Several fuel and material irradiation experiments have been planned for the U.S. Department of Energy Advanced Gas Reactor Fuel Development and Qualification Program, which supports the development and qualification of tristructural isotropic (TRISO) coated particle fuel for use in high-temperature gas-cooled reactors. The goals of these experiments are to provide irradiation performance data to support fuel process development, qualify fuel for normal operating conditions, support development of fuel performance models and codes, and provide irradiated fuel and materials for post-irradiation examination and safety testing. Originally planned and named as separate fuel experiments, but subsequently combined into a single test train. AGR-5/6/7 will test low-enriched uranium oxycarbide (UCO – a heterogeneous mixture of uranium oxide and uranium carbide) TRISO fuel. The AGR-5/6 portion of the experiment will provide data to support qualification of the selected reference fuel design, while the AGR-7 portion will serve as a margin test, irradiating the fuel beyond normal operating conditions. During irradiation, the temperature in each capsule is controlled by varying the helium / neon gas mixture flowing through the capsule until the desired thermocouple temperature is reached. Further adjustments can be made by changing the lobe power and the neutron filter. Three neutron filters are available to use as the experiment burns up the fissionable fuel. A thermal finite element model has been created for the five capsules comprising the AGR-5/6/7 experiment. Heat rates from a physics analysis are imported into the model along with fast neutron fluence. Graphite shrinkage due to the fast neutron fluence is incorporated into the model. Gas gaps change as a function of fast neutron fluence. Radiation heat transfer is a major contributor in this model. This is a large model with more than 1 million finite element brick elements. More than 150 different parts are modeled in the finite element model and communicate with each other from a heat transfer sense. More than 50 thermocouples are used in the experiment and are compared to actual measurements. The experiment is composed of five separate stainless steel capsules all welded together. This paper presents a method used to predict the gas mixture in the event that all of the thermocouples fail in a particular capsule. Curve fitting of heat rates from previous cycles and projecting them into the future is the basis of the method.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Environmental Share: Damage to a Cultural Site from Off-Road Driving [Slides]

Cultural resources, including archaeological sites and historic buildings, at Los Alamos National Laboratory are protected under the National Historic Preservation Act. Disclosure of archaeological site locations is prohibited by law, which can make it difficult to communicate issues or identify where these sites occur. The Laboratory Cultural Resources Management Plan describes how we work to manage and protect these resources: https://permalink.lanl.gov/object/tr?what=info:lanlrepo/lareport/LA-UR-19-21590. Recently, our cultural resources staff identified vehicle damage to a site . There were no active projects occurring in this area, but evidence that vehicles had been driving over the site was visible. It is not possible to mark the locations of all cultural resources as there are about 2000 on Laboratory property.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Questionnaire for Radioisotope Identification and Estimation from Gamma Spectra using PyRIID v2

Accurate targeting of radioisotope classifiers and estimators requires an understanding of the target problem space. In order to facilitate clear communication on expected model behavior and performance between practitioners and stakeholders on their problems, this questionnaire was created. Stakeholder responses form the basis of a trained model as well as the start of usage requirements for the model as it is integrated with analysis processes or detection systems. This questionnaire may also be useful to machine learning practitioners and gamma spectroscopists developing new algorithms as a starting point for characterizing their problem space, especially if they are using PyRIID.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Characterization of Plasma Protein Alterations in Pregnant and Postpartum Individuals Living With HIV to Support Physiologically-Based Pharmacokinetic Model Development

Alterations in plasma protein concentrations in pregnant and postpartum individuals can influence antiretroviral (ARV) pharmacokinetics. Physiologically-based pharmacokinetic (PBPK) models can serve to inform drug dosing decisions in understudied populations. However, development of such models requires quantitative physiological information (e.g., changes in plasma protein concentration) from the population of interest. Objective: To quantitatively describe the time-course of albumin and α1-acid glycoprotein (AAG) concentrations in pregnant and postpartum women living with HIV. Serum and plasma protein concentrations procured from the International Maternal Pediatric Adolescent AIDS Clinical Trial Protocol 1026s (P1026s) were analyzed using a generalized additive modeling approach. Separate non-parametric smoothing splines were fit to albumin and AAG concentrations as functions of gestational age or postpartum duration. The analysis included 871 and 757 serum albumin concentrations collected from 380 pregnant (~20 to 42 wks gestation) and 354 postpartum (0 to 46 wks postpartum) women, respectively. Thirty-six and 32 plasma AAG concentrations from 31 pregnant (~24 to 38 wks gestation) and 30 postpartum women (~2–13 wks postpartum), respectively, were available for analysis. Estimated mean albumin concentrations remained stable from 20 wks gestation to term (33.4 to 34.3 g/L); whereas, concentrations rapidly increased postpartum until stabilizing at ~42.3 g/L 15 wk after delivery. Estimated AAG concentrations slightly decreased from 24 wks gestation to term (53.6 and 44.9 mg/dL) while postpartum levels were elevated at two wks after delivery (126.1 mg/dL) and subsequently declined thereafter. Computational functions were developed to quantitatively communicate study results in a form that can be readily utilized for PBPK model development. By characterizing the trajectory of plasma protein concentrations in pregnant and postpartum women living with HIV, our analysis can increase confidence in PBPK model predictions for HIV antiretrovirals and better inform drug dosing decisions in this understudied population.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Open hardware solutions in quantum technology

Quantum technologies, such as communication, computing, and sensing, offer vast opportunities for advanced research and development. While an open-source ethos currently exists within some quantum technologies, especially in quantum computer programming, we argue that there are additional advantages in developing open quantum hardware (OQH). Open quantum hardware encompasses open-source software for the control of quantum devices in labs, blueprints, and open-source toolkits for chip design and other hardware components, as well as openly accessible testbeds and facilities that allow cloud-access to a wider scientific community. We provide an overview of current projects in the OQH ecosystem, identify gaps, and make recommendations on how to close them at present. More open quantum hardware would accelerate technology transfer to and growth of the quantum industry and increase accessibility in science.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Structural basis of transcription: RNA polymerase II substrate binding and metal coordination using a free-electron laser

Catalysis and translocation of multisubunit DNA-directed RNA polymerases underlie all cellular mRNA synthesis. RNA polymerase II (Pol II) synthesizes eukaryotic pre-mRNAs from a DNA template strand buried in its active site. Structural details of catalysis at near-atomic resolution and precise arrangement of key active site components have been elusive. Here, we present the free-electron laser (FEL) structures of a matched ATP-bound Pol II and the hyperactive Rpb1 T834P bridge helix (BH) mutant at the highest resolution to date. The radiation-damage-free FEL structures reveal the full active site interaction network, including the trigger loop (TL) in the closed conformation, bonafide occupancy of both site A and B Mg 2+ , and, more importantly, a putative third (site C) Mg 2+ analogous to that described for some DNA polymerases but not observed previously for cellular RNA polymerases. Molecular dynamics (MD) simulations of the structures indicate that the third Mg 2+ is coordinated and stabilized at its observed position. TL residues provide half of the substrate binding pocket while multiple TL/BH interactions induce conformational changes that could allow translocation upon substrate hydrolysis. Consistent with TL/BH communication, a FEL structure and MD simulations of the T834P mutant reveal rearrangement of some active site interactions supporting potential plasticity in active site function and long-distance effects on both the width of the central channel and TL conformation, likely underlying its increased elongation rate at the expense of fidelity.

Science & Technology - Other Topics↗
DOE OSTI2020

Syncytia in Fungi

Filamentous fungi typically grow as interconnected multinucleate syncytia that can be microscopic to many hectares in size. Mechanistic details and rules that govern the formation and function of these multinucleate syncytia are largely unexplored, including details on syncytial morphology and the regulatory controls of cellular and molecular processes. Recent discoveries have revealed various adaptations that enable fungal syncytia to accomplish coordinated behaviors, including cell growth, nuclear division, secretion, communication, and adaptation of the hyphal network for mixing nuclear and cytoplasmic organelles. In this review, we highlight recent studies using advanced technologies to define rules that govern organizing principles of hyphal and colony differentiation, including various aspects of nuclear and mitochondrial cooperation versus competition. We place these findings into context with previous foundational literature and present still unanswered questions on mechanistic aspects, function, and morphological diversity of fungal syncytia across the fungal kingdom.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Transport Properties of Magnetized High-Energy Density Plasma (Final Project Report)

This report summarizes results of project DE-SC0016159 "Transport Properties of Magnetized High-Energy-Density Plasma,'' which ran from 7/15/2016 - 7/14/2021. The primary objectives of the work, as stated in the original proposal, were to develop a theory that describes transport coefficients in magnetized high energy density plasmas and to test the theory with molecular dynamics (MD) simulations. The science challenge is that strong ion coupling, strong magnetization of electrons, and partial degeneracy of electrons, cause the system to be in a regime that is not well described by current theory. The particular processes that were to be investigated include: ion stopping power, diffusion, electron-ion temperature relaxation, thermal conduction and viscosity. All of the primary research objectives were accomplished during the course of this work. In addition, some unexpected results were discovered along the way that led to new and productive research directions. This work resulted in 17 publications in well-respected peer-reviewed journals (primarily Physics of Plasmas and Physical Review E), and 2 more are being prepared for publication. A few of these were selected as Editor's Picks and one was published as a Rapid Communication. Highlights of the research results include: Transport phase space: The first identification of the parameter space that defines fundamental transport regimes in terms of the Coulomb coupling and magnetization parameters. Mean force kinetic theory: Systematic derivation of a kinetic theory for strongly coupled plasmas based on a new expansion parameter of the BBGKY hierarchy. This provided the derivation of a theory that we had previously posed phenomenologically, and also revealed a new term that captures the equation of state properties at all coupling strengths. Transverse friction force: Discovery that the friction force on a test charge in a strongly magnetized plasma includes a component that is perpendicular to the motion of the test charge in the plane defined by the velocity and magnetic field vectors. Gyrofriction force: Discovery that the friction force on a test charge in a plasma that is both strongly magnetized and strongly coupled includes a component of the force in the direction of the Lorentz force. Kinetic theory for warm dense matter: Extension of the mean force kinetic theory to include partial electron degeneracy, so that it applies to warm dense matter.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Energy efficient integrated photonic systems based on inverse design

The energy footprint of modern information processing and communications systems is immense and utilizes a significant fraction of total global energy usage. Data centers alone consume over 70 billion kilowatt-hours per year. Much of this energy usage is intrinsic to the use of electronic wiring, making optical-based technologies a necessary and promising route to mitigating energy consumption in short- to medium-distance communication links. In this project, we developed and implemented a framework for the design of optical components, based on machine learning, which enables optical components relevant to optical information processing to be realized at their physical performance limits.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗