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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

SAIGE-GPU: accelerating genome- and phenome-wide association studies using GPUs

Genome-wide association studies (GWAS) at biobank scale are computationally intensive, especially for admixed populations requiring robust statistical models. SAIGE is a widely used method for generalized linear mixed-model GWAS but is limited by its CPU-based implementation, making phenome-wide association studies impractical for many research groups. We developed SAIGE-GPU, a GPU-accelerated version of SAIGE that replaces CPU-intensive matrix operations with GPU-optimized kernels. The core innovation is distributing genetic relationship matrix calculations across GPUs and communication layers. Applied to 2068 phenotypes from 635 969 participants in the Million Veteran Program, including diverse and admixed populations, SAIGE-GPU achieved a 5-fold speedup in mixed model fitting on supercomputing infrastructure and cloud platforms. We further optimized the variant association testing step through multi-core and multi-trait parallelization. Deployed on Google Cloud Platform and Azure, the method provided substantial cost and time savings. Source code and binaries are available for download at https://github.com/saigegit/SAIGE/tree/SAIGE-GPU-1.3.3. A code snapshot is archived at Zenodo for reproducibility (DOI: [10.5281/zenodo.17642591]). SAIGE-GPU is available in a containerized format for use across HPC and cloud environments and is implemented in R/C++ and runs on Linux systems.

Rodriguez, Alex [Argonne National Laboratory (ANL)↗
DOE OSTI2021

Fast inversion, preconditioned quantum linear system solvers, fast Green's-function computation, and fast evaluation of matrix functions

Preconditioning is the most widely used and effective way for treating ill-conditioned linear systems in the context of classical iterative linear system solvers. We introduce a quantum primitive called fast inversion, which can be used as a preconditioner for solving quantum linear systems. The key idea of fast inversion is to directly block encode a matrix inverse through a quantum circuit implementing the inversion of eigenvalues via classical arithmetics. We demonstrate the application of preconditioned linear system solvers for computing single-particle Green's functions of quantum many-body systems, which are widely used in quantum physics, chemistry, and materials science. We analyze the complexities in three scenarios: the Hubbard model, the quantum many-body Hamiltonian in the plane-wave-dual basis, and the Schwinger model. We also provide a method for performing Green's function calculation in second quantization within a fixed-particle manifold and note that this approach may be valuable for simulation more broadly. Aside from solving linear systems, fast inversion also allows us to develop fast algorithms for computing matrix functions, such as the efficient preparation of Gibbs states. Furthermore, we introduce two efficient approaches for such a task, based on the contour-integral formulation and the inverse transform, respectively.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2011

Human Thermal Model Evaluation Using the JSC Human Thermal Database

The human thermal database developed at the Johnson Space Center (JSC) is used to evaluate a set of widely used human thermal models. This database will facilitate a more accurate evaluation of human thermoregulatory response using in a variety of situations, including those situations that might otherwise prove too dangerous for actual testing--such as extreme hot or cold splashdown conditions. This set includes the Wissler human thermal model, a model that has been widely used to predict the human thermoregulatory response to a variety of cold and hot environments. These models are statistically compared to the current database, which contains experiments of human subjects primarily in air from a literature survey ranging between 1953 and 2004 and from a suited experiment recently performed by the authors, for a quantitative study of relative strength and predictive quality of the models. Human thermal modeling has considerable long term utility to human space flight. Such models provide a tool to predict crew survivability in support of vehicle design and to evaluate crew response in untested environments. It is to the benefit of any such model not only to collect relevant experimental data to correlate it against, but also to maintain an experimental standard or benchmark for future development in a readily and rapidly searchable and software accessible format. The Human thermal database project is intended to do just so; to collect relevant data from literature and experimentation and to store the data in a database structure for immediate and future use as a benchmark to judge human thermal models against, in identifying model strengths and weakness, to support model development and improve correlation, and to statistically quantify a model s predictive quality.

Cognata, T.↗
DOE OSTI2021

A New Method for Aerosol Measurement Using Wide-field Photometry

We present a new method to measure the vertical aerosol optical depth (VAOD) during clear nights using a wide-field imager—a CCD camera with a photographic lens on an equatorial mount. A series of 30 s exposures taken at different altitudes above the horizon can be used to measure the VAOD with a precision better than 0.008 optical depths within a few minutes. Such a measurement does not produce any light and is thus suitable for use at sites where other astronomical instruments are located. The precision of the VAOD measurement depends on the laboratory calibration of spectral properties of the system and of the response of the camera electronics to varying illumination levels, as well as careful considerations of the details of stellar photometry and modeling of the dependence of the measured stellar flux, the star color, and the position within the field of view. The results obtained with robotic setups at the future sites of the Cerenkov Telescope Array show good internal consistency and agreement with simultaneous measurements from a Sun/Moon photometer located at the same sites.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

CORE: A Global Aggregation Service for Open Access Papers

This paper introduces CORE, a widely used scholarly service, which provides access to the world’s largest collection of open access research publications, acquired from a global network of repositories and journals. CORE was created with the goal of enabling text and data mining of scientific literature and thus supporting scientific discovery, but it is now used in a wide range of use cases within higher education, industry, not-for-profit organisations, as well as by the general public. Through the provided services, CORE powers innovative use cases, such as plagiarism detection, in market-leading third-party organisations. CORE has played a pivotal role in the global move towards universal open access by making scientific knowledge more easily and freely discoverable. In this paper, we describe CORE’s continuously growing dataset and the motivation behind its creation, present the challenges associated with systematically gathering research papers from thousands of data providers worldwide at scale, and introduce the novel solutions that were developed to overcome these challenges. The paper then provides an in-depth discussion of the services and tools built on top of the aggregated data and finally examines several use cases that have leveraged the CORE dataset and services.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2024

Alternative Pozzolans for Replacement of Fly Ash in Grout: Literature Review for Continuous Improvement of Cement Waste Forms

The Department of Energy (DOE) is currently responsible for treating radioactive and mixed waste, performing environmental restoration, and closing contaminated tanks and facilities resulting from nuclear weapons production during the Cold War. Cementitious reagents are the most widely used materials for (1) chemically stabilizing and encapsulating radionuclides and hazardous metals and (2) solidifying radioactive wastewater. Cementitious grouts and flowable concretes are also the most widely used materials for tank and facility closures and are used extensively for physical as well as chemical stabilization in environmental restoration projects. Ambient temperature radioactive waste cementation is a widely used technology for producing waste forms for final disposal. The current practice of designing and testing waste forms is based on a mid to late 20th century technology approach (i.e., materials, characterization, and test methods) for generating parameters for risk assessments. DOE technology development is needed to address both current, long-term, and emerging issues in this area as new waste streams come online and as regulations, performance knowledge, and risk assessment methodology continue to evolve. Consequently, the use of cementation as a means of treating chemically challenging radioactive liquid waste streams and reactive debris requires an enduring effort.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low-rank approximation of the dielectric matrix

We present an efficient preconditioning technique for accelerating the fixed-point iteration in real-space Kohn-Sham density functional theory (DFT) calculations. The preconditioner uses a low-rank approximation of the dielectric matrix (LRDM) based on Gâteaux derivatives of the residual of fixed-point iteration along appropriately chosen direction functions. We develop a computationally efficient method to evaluate these Gâteaux derivatives in conjunction with the Chebyshev filtered subspace iteration procedure, an approach widely used in large-scale Kohn-Sham DFT calculations. Further, we propose a variant of LRDM preconditioner based on adaptive accumulation of low-rank approximations from previous self-consistent field iterations, and also extend the LRDM preconditioner to spin-polarized Kohn-Sham DFT calculations. We demonstrate the robustness and efficiency of the LRDM preconditioner against other widely used preconditioners on a range of benchmark systems with sizes ranging from ~100 to 1100 atoms (~500–20,000 electrons). The benchmark systems include various combinations of metal-insulating-semiconducting heterogeneous material systems, nanoparticles with localized d orbitals near the Fermi energy, nanofilm with metal dopants, and magnetic systems. In all benchmark systems, the LRDM preconditioner converges robustly within 20–30 iterations. In contrast, other widely used preconditioners show slow convergence in many cases, as well as divergence of the fixed-point iteration in some cases. Lastly, we demonstrate the computational efficiency afforded by the LRDM method, with up to 3.4-fold reduction in computational cost for the total ground-state calculation compared to other preconditioners.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Computer-aided classification of suspicious pigmented lesions using wide-field images

Early identification of melanoma is conducted through whole-body visual examinations to detect suspicious pigmented lesions, a situation that fluctuates in accuracy depending on the experience and time of the examiner. Computer-aided diagnosis tools for skin lesions are typically trained using pre-selected single-lesion images, taken under controlled conditions, which limits their use in wide-field scenes. Here, we propose a computer-aided classifier system with such input conditions to aid in the rapid identification of suspicious pigmented lesions at the primary care level. 133 patients with a multitude of skin lesions were recruited for this study. All lesions were examined by a board-certified dermatologist and classified into “suspicious” and “non-suspicious”. A new clinical database was acquired and created by taking Wide-Field images of all major body parts with a consumer-grade camera under natural illumination condition and with a consistent source of image variability. 3–8 images were acquired per patient on different sites of the body, and a total of 1759 pigmented lesions were extracted. A machine learning classifier was optimized and build into a computer aided classification system to binary classify each lesion using a suspiciousness score. In a testing set, our computer-aided classification system achieved a sensitivity of 100% for suspicious pigmented lesions that were later confirmed by dermoscopy examination (“SPL_A”) and 83.2% for suspicious pigmented lesions that were not confirmed after examination (“SPL_B”). Sensitivity for non-suspicious lesions was 72.1%, and accuracy was 75.9%. With these results we defined a suspiciousness score that is aligned with common macro-screening (naked eye) practices. This work demonstrates that wide-field photography combined with computer-aided classification systems can distinguish suspicious from non-suspicious pigmented lesions, and might be effective to assess the severity of a suspicious pigmented lesions. We believe this approach could be useful to support skin screenings at a population-level.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Parton labeling without matching: unveiling emergent labelling capabilities in regression models

Parton labeling methods are widely used when reconstructing collider events with top quarks or other massive particles. State-of-the-art techniques are based on machine learning and require training data with events that have been matched using simulations with truth information. In nature, there is no unique matching between partons and final state objects due to the properties of the strong force and due to acceptance effects. We propose a new approach to parton labeling that circumvents these challenges by recycling regression models. The final state objects that are most relevant for a regression model to predict the properties of a particular top quark are assigned to said parent particle without having any parton-matched training data. This approach is demonstrated using simulated events with top quarks and outperforms the widely used $χ$ 2 method.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2013

Infrared Transmission Spectroscopy of the Exoplanets HD 209458b and XO-1b Using the Wide Field Camera-3 on the Hubble Space Telescope

Exoplanetary transmission spectroscopy in the near-infrared using the Hubble Space Telescope (HST) NICMOS (Near Infrared Camera and Multi-Object Spectrometer) is currently ambiguous because different observational groups claim different results from the same data, depending on their analysis methodologies. Spatial scanning with HST/WFC3 (Wide Field Camera-3) provides an opportunity to resolve this ambiguity.We here report WFC3 spectroscopy of the giant planets HD 209458b and XO-1b in transit, using spatial scanning mode for maximum photon-collecting efficiency. We introduce an analysis technique that derives the exoplanetary transmission spectrum without the necessity of explicitly decorrelating instrumental effects, and achieves nearly photon-limited precision even at the high flux levels collected in spatial scan mode. Our errors are within 6 percent (XO-1) and 26 percent (HD 209458b) of the photon-limit at a resolving power of lambda divided by delta times lambda approximating 70, and are better than 0.01 percent per spectral channel. Both planets exhibit water absorption of approximately 200 ppm at the water peak near 1.38 m. Our result for XO-1b contradicts the much larger absorption derived from NICMOS spectroscopy. The weak water absorption we measure for HD209458b is reminiscent of the weakness of sodium absorption in the first transmission spectroscopy of an exoplanet atmosphere by Charbonneau et al. Model atmospheres having uniformly distributed extra opacity of 0.012 square centimeters per gram account approximately for both our water measurement and the sodium absorption. Our results for HD 209458b support the picture advocated by Pont et al. in which weak molecular absorptions are superposed on a transmission spectrum that is dominated by continuous opacity due to haze and or dust. However,the extra opacity needed for HD 209458b is grayer than for HD 189733b, with a weaker Rayleigh component.

planetary systems↗
DOE OSTI2020

Assessment of CASL VERA for BWR analysis and application to accident tolerant SiC/SiC channel box

Application of the Virtual Environment for Reactor Applications (VERA) to BWR analysis is assessed in this paper by comparing results to those calculated using other widely-used modeling tools, namely the U.S. Nuclear Regulatory Commission’s PARCS/PATHS and the Serpent Monte Carlo particle transport code. Additionally, VERA is used to calculate 3-D temperature and fast neutron flux distributions in silicon carbide (SiC) fiber-reinforced, SiC matrix composite (SiC/SiC) BWR channel boxes, which are being studied as an Accident Tolerant Fuel core structural material concept. We found that the code-to-code comparisons were favorable, and the SiC/SiC channel box evaluation demonstrates the many advanced modeling features VERA provides while also highlighting the non-uniformity in fast neutron flux distributions that can play a role in potential SiC/SiC channel box deformation. Traditional BWR analysis tools do not have the calculation fidelity necessary for coupled assessment of flux and temperature gradients in a SiC/SiC channel box. VERA is a state-of-the-art modeling environment that was developed to increase the safety and economic competitiveness of nuclear power through improved modeling accuracy. While VERA has already been deployed in the nuclear industry for PWR applications, the current study is a vital initial step in the extensive development, validation, and verification that VERA must go through to be useful for BWR applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Chemical Upcycling of Polyolefin Plastics Using Structurally Well-defined Catalysts

Single-use polyolefins are widely used in our daily life and industrial production due to their light weight, low cost, superior stability, and durability. However, the rapid accumulation of plastic waste and low-profit recycling methods resulted in a global plastic crisis. Catalytic hydrogenolysis is regarded as a promising technique, which can effectively and selectively convert polyolefin plastic waste to value-added products. In this perspective, we focus on the design and synthesis of structurally well-defined hydrogenolysis catalysts across mesoscopic, nanoscopic, and atomic scales, accompanied by our insights into future directions in catalyst design for further enhancing catalytic performance. These design principles can also be applied to the depolymerization of other polymers and ultimately realize the chemical upcycling of waste plastics.

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

M06-SX screened-exchange density functional for chemistry and solid-state physics

Significance Density functionals with Hartree–Fock exchange have been widely used for a wide range of chemical applications, but the nonlocal character of exchange makes long-range exchange computationally expensive for solid-state calculations with periodic boundary conditions, and full exchange is nonphysical for condensed-phase systems. Here, we present a screened-exchange (SX) density functional, M06-SX, that is especially designed to have good accuracy for both solid-state physics and chemical applications with less computational cost than full Hartree–Fock exchange. The M06-SX functional gives accuracy comparable to functionals with full Hartree–Fock exchange for predicting chemical properties of molecules, while also being practical with good accuracy for plane wave calculations on band gaps and lattice constants of solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2006

Crew Restraint Design for the International Space Station

With permanent human presence onboard the International Space Station (ISS), crews will be living and working in microgravity, dealing with the challenges of a weightless environment. In addition, the confined nature of the spacecraft environment results in ergonomic challenges such as limited visibility and access to the activity areas, as well as prolonged periods of unnatural postures. Without optimum restraints, crewmembers may be handicapped for performing some of the on-orbit tasks. Currently, many of the tasks on ISS are performed with the crew restrained merely by hooking their arms or toes around handrails to steady themselves. This is adequate for some tasks, but not all. There have been some reports of discomfort/calluses on the top of the toes. In addition, this type of restraint is simply insufficient for tasks that require a large degree of stability. Glovebox design is a good example of a confined workstation concept requiring stability for successful use. They are widely used in industry, university, and government laboratories, as well as in the space environment, and are known to cause postural limitations and visual restrictions. Although there are numerous guidelines pertaining to ventilation, seals, and glove attachment, most of the data have been gathered in a 1-g environment, or are from studies that were conducted prior to the early 1980 s. Little is known about how best to restrain a crewmember using a glovebox in microgravity. Another ISS task that requires special consideration with respect to restraints is robotic teleoperation. The Robot Systems Technology Branch at the NASA Johnson Space Center is developing a humanoid robot astronaut, or Robonaut. It is being designed to perform extravehicular activities (EVAs) in the hazardous environment of space. An astronaut located inside the ISS will remotely operate Robonaut through a telepresence control system. Essentially, the robot mimics every move the operator makes. This requires the operator to be stable enough to prevent inadvertent movements, while allowing the flexibility to accomplish the controlled movements of the robot. Some type of special purpose restraint will be required to operate Robonaut and similar devices.

Norris, Lena↗
NASA NTRS2005

International Space Station Crew Restraint Design

With permanent human presence onboard the International Space Station (ISS), crews will be living and working in microgravity, dealing with the challenges of a weightless environment. In addition, the confined nature of the spacecraft environment results in ergonomic challenges such as limited visibility and access to the activity areas, as well as prolonged periods of unnatural postures. Without optimum restraints, crewmembers may be handicapped for performing some of the on-orbit tasks. Currently, many of the tasks on ISS are performed with the crew restrained merely by hooking their arms or toes around handrails to steady themselves. This is adequate for some tasks, but not all. There have been some reports of discomfort/calluses on the top of the toes. In addition, this type of restraint is simply insufficient for tasks that require a large degree of stability. Glovebox design is a good example of a confined workstation concept requiring stability for successful use. They are widely used in industry, university, and government laboratories, as well as in the space environment, and are known to cause postural limitations and visual restrictions. Although there are numerous guidelines pertaining to ventilation, seals, and glove attachment, most of the data have been gathered in a 1-g environment, or are from studies that were conducted prior to the early 1980 s. Little is known about how best to restrain a crewmember using a glovebox in microgravity. In 2004, The Usability Testing and Analysis Facility (UTAF) at the NASA Johnson Space Center completed development/evaluation of several design concepts for crew restraints to meet the various needs outlined above. Restraints were designed for general purpose use, for teleoperation (Robonaut) and for use with the Life Sciences Glovebox. All design efforts followed a human factors engineering design lifecycle, beginning with identification of requirements followed by an iterative prototype/test cycle. Anthropometric modeling was completed for the 5th percentile Asian female and the 95th percentile American male for all restraints. A series of three evaluations was performed onboard NASA's reduced gravity aircraft (KC-135). For all evaluations, participants performed representative tasks while being videotaped, and then completed a questionnaire following each flight day. The questionnaire included ratings scales and free format questions to assess topics such as comfort, stability provided, flexibility provided, etc. Results from the three flight evaluations are being used to develop the human factors design requirements for crew restraint concepts for 1) general purpose restraints, 2) teleoperation restraints and 3) glovebox restraints. The poster presentation will describe the detailed methodology used, results from each of the three evaluations, and the resulting human factors recommendations for the design of these restraints.

Whitmore, M.↗
NASA NTRS2017

Development of an Input Suite for an Orthotropic Composite Material Model

An orthotropic three-dimensional material model suitable for use in modeling impact tests has been developed that has three major components elastic and inelastic deformations, damage and failure. The material model has been implemented as MAT213 into a special version of LS-DYNA and uses tabulated data obtained from experiments. The prominent features of the constitutive model are illustrated using a widely-used aerospace composite the T800S3900-2B[P2352W-19] BMS8-276 Rev-H-Unitape fiber resin unidirectional composite. The input for the deformation model consists of experimental data from 12 distinct experiments at a known temperature and strain rate: tension and compression along all three principal directions, shear in all three principal planes, and off axis tension or compression tests in all three principal planes, along with other material constants. There are additional input associated with the damage and failure models. The steps in using this model are illustrated composite characterization tests, verification tests and a validation test. The results show that the developed and implemented model is stable and yields acceptably accurate results.

finite element method↗
DOE OSTI2020

Dynamic Model Reduction for Large-Scale Power Systems Using Wide-Area Measurements

To perform faster than the real-time dynamic simulation of large-scale power systems, it is necessary to reduce the simulated system size by using equivalents for surrounding areas of the study area, and existing dynamic model reduction approach could provide the needed structure of the reduced area. However, further parameter optimization is required to achieve the desired accuracy. In this paper, a particle swarm optimization (PSO) based approach is used to solve the above problem. Parameters for the individual dynamic elements in the reduced system are calibrated repeatedly until the wide-area measurements of the reduced model and the original model are very similar to each other with satisfactory accuracy. Results indicate that after optimization, the dynamic response of the reduced model matches better with that of the original one than using existing methods. Under both the generator-trip event and the bus-fault event, the reduced model has a higher frequency match and less power mismatch.

42 ENGINEERING↗