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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Investigating Porous Media for Relief Printing Using Micro-Architected Materials

Advances in printed electronics are predicated on the integration of sophisticated printing technologies with functional materials. Although scalable manufacturing methods, such as letterpress and flexographic printing, have significant history in graphic arts printing, functional applications require sophisticated control and understanding of nanoscale transfer of fluid inks. In this paper, a versatile platform is introduced to study and engineer printing forms, exploiting a microscale additive manufacturing process to design micro-architected materials with controllable porosity and deformation. Building on this technology, controlled ink transfer for submicron functional films is demonstrated. The design freedom and high-resolution 3D control afforded by this method provide a rich framework for studying mechanics of fluid transfer for advanced manufacturing processes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

In Silico Discovery of Multistep Chemistry Initiated by a Conical Intersection: The Challenging Case of Donor–Acceptor Stenhouse Adducts

Detailed mechanistic understanding of multistep chemical reactions triggered by internal conversion via a conical intersection is a challenging task that emphasizes limitations in theoretical and experimental techniques. We present a discovery-based, hypothesis-free computational approach based on first-principles molecular dynamics to discover and refine the switching mechanism of donor–acceptor Stenhouse adducts (DASAs). We simulate the photochemical experiment in silico, following the “hot” ground state dynamics for 10 ps after photoexcitation. Using state-of-the-art graphical processing units-enabled electronic structure calculations we performed in total ~2 ns of nonadiabatic ab initio molecular dynamics discovering (a) critical intermediates that are involved in the open-to-closed transformation, (b) several competing pathways which lower the overall switching yield, and (c) key elements for future design strategies. Finally, our dynamics describe the natural evolution of both the nuclear and electronic degrees of freedom that govern the interconversion between DASA ground-state intermediates, exposing significant elements for future design strategies of molecular switches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Advancing Awareness of Clean Energy Technologies and Careers through an Educational Contest

Advancing Awareness of Clean Energy Technologies and Careers through Educational Challenges Abstract - In spring 2016, the U.S. Department of Energy (DOE) Geothermal Technologies Office, in partnership with the Center for Advanced Energy Studies (CAES) and Idaho National Laboratory (INL), launched a competition for high school and university students to design an infographic illustrating the value and potential of geothermal energy. Visualizing science-based information in a way that is appealing and easy to understand is challenging; however, more than 100 teams from across the United States did just that - creating captivating infographics to tell the story of the future of geothermal energy. Teams required diverse skill sets including engineering, economics, graphics design and scientific communication, which facilitated team-based learning and drove innovation from the diverse members' backgrounds. Throughout the contest, teams were provided expert mentors in graphics arts, geothermal and environmental science, and scientific communication. Vetted by a committee of engineers, energy experts, and creative professionals, the infographics drew great interest from the geothermal and educational communities. This presentation will provide details about the 2016 Geothermal Design Challenge, diverse demographics of the participants, outreach methodologies and metrics, and the quantified impact the contest had on driving awareness of clean energy technologies and potential careers among the participants, the geothermal community, educational community and the general public.

15 GEOTHERMAL ENERGY↗
DOE OSTI2015

Future Directions in Computer Graphics and Visualization: From CG&A's Editorial Board

With many new members joining the CG&A editorial board over the past year, and with a renewed commitment to not only document the state of the art in computer graphics research and applications but to anticipate and where possible foster future areas of scientific discourse and industrial practice, we asked editorial and advisory council members about where they see their fields of expertise going. The answers compiled here aren’t meant to be all encompassing or deterministic when it comes to the opportunities computer graphics and interactive visualization hold for the future. Instead, we aim to accomplish two things: give a more in-depth introduction of members of the editorial board to the CG&A readership and encourage cross-disciplinary discourse toward approaching, complementing, or disputing the visions laid out in this compilation.

Applications, State of Field↗
DOE OSTI2020

ART Front End v1

Enhances accessibility of the Automated Recommendation Tool (ART), by adding on a graphical user interface, user authentication, and by exposing a REST API. Enables authenticated remote users and applications to interface with ART and to leverage remote computing resources to perform runs.

Forrer, Mark↗
DOE OSTI2020

Test your Trinity knowledge, print a 75th anniversary poster

To commemorate the 75th anniversary of the Trinity test, award-winning artist and graphic designer Paul Ziomek (Communication Arts and Services, CPA-CAS), illustrated an original poster. This one-of-a-kind work of art features Los Alamos Physicist Enrico Fermi witnessing the world’s first detonation of a nuclear device, the Gadget, on July, 16, 1945. This moment marked one of the greatest scientific achievements of all time and the dawn of the nuclear age. The work of those Los Alamos scientists – documented in their notebooks, photos, films, engineering drawings, and memos to each other – is part of the collections in the National Security Research Center, the Lab’s classified library located in the National Security Sciences Building.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2017

An accurate and efficient algorithm for detection of radio bursts with an unknown dispersion measure, for single-dish telescopes and interferometers

Astronomical radio signals are subjected to phase dispersion while traveling through the interstellar medium. To optimally detect a short-duration signal within a frequency band, we have to precisely compensate for the unknown pulse dispersion, which is a computationally demanding task. We present the “fast dispersion measure transform” algorithm for optimal detection of such signals. Our algorithm has a low theoretical complexity of 2N{sub f}N{sub t}+N{sub t}N{sub Δ}log{sub 2}(N{sub f}), where N{sub f}, N{sub t}, and N{sub Δ} are the numbers of frequency bins, time bins, and dispersion measure bins, respectively. Unlike previously suggested fast algorithms, our algorithm conserves the sensitivity of brute-force dedispersion. Our tests indicate that this algorithm, running on a standard desktop computer and implemented in a high-level programming language, is already faster than the state-of-the-art dedispersion codes running on graphical processing units (GPUs). We also present a variant of the algorithm that can be efficiently implemented on GPUs. The latter algorithm’s computation and data-transport requirements are similar to those of a two-dimensional fast Fourier transform, indicating that incoherent dedispersion can now be considered a nonissue while planning future surveys. We further present a fast algorithm for sensitive detection of pulses shorter than the dispersive smearing limits of incoherent dedispersion. In typical cases, this algorithm is orders of magnitude faster than enumerating dispersion measures and coherently dedispersing by convolution. We analyze the computational complexity of pulsed signal searches by radio interferometers. We conclude that, using our suggested algorithms, maximally sensitive blind searches for dispersed pulses are feasible using existing facilities. We provide an implementation of these algorithms in Python and MATLAB.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

EcoPLOT: dynamic analysis of biogeochemical data

Motivation: We have created EcoPLOT (parameterized linkage of omics-driven technologies), a web-app for the dynamic, interactive analysis of biogeochemical datasets that combines state-of-the-art analysis tools to statistically and graphically explore environmental, geochemical and microbiome datasets. Using the iterative random forest, a machine learning algorithm, EcoPLOT allows for the de novo discovery of drivers which exhibit significant impact on plant, microbial or soil dynamics. Availability and implementation: EcoPLOT is built entirely within the R language. It can be accessed through any system where R is installed, including Windows, Mac and most Linux systems. EcoPLOT is free to use and can be accessed at https://github.com/cdsanchez18/EcoPLOT.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units

Despite its importance, state-of-the-art algorithms for performing complete active space self-consistent field (CASSCF) computations have lagged far behind those for single reference methods. We develop an algorithm for the CASSCF orbital optimization that uses sparsity in the atomic orbital (AO) basis set to increase the applicability of CASSCF. Our implementation of this algorithm uses graphical processing units (GPUs) and has allowed us to perform CASSCF computations on molecular systems containing more than one thousand atoms. Additionally, we have implemented analytic gradients of the CASSCF energy; the gradients also benefit from GPU acceleration as well as sparsity in the AO basis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Efficient Sorting on the Tilera Manycore Architecture

e present an efficient implementation of the radix sort algo- rithm for the Tilera TILEPro64 processor. The TILEPro64 is one of the first successful commercial manycore processors. It is com- posed of 64 tiles interconnected through multiple fast Networks- on-chip and features a fully coherent, shared distributed cache. The architecture has a large degree of flexibility, and allows various optimization strategies. We describe how we mapped the algorithm to this architecture. We present an in-depth analysis of the optimizations for each phase of the algorithm with respect to the processor’s sustained performance. We discuss the overall throughput reached by our radix sort implementation (up to 132 MK/s) and show that it provides comparable or better performance-per-watt with respect to state-of-the art implemen- tations on x86 processors and graphic processing units.

manycore↗
DOE OSTI2024

Microstructure development during rapid alloy solidification

Abstract Solidification processing of structural alloys can take place over an extremely wide range of solid–liquid interface velocities spanning six orders of magnitude, from the low-velocity constitutional supercooling limit of microns/s to the high-velocity absolute stability limit of m/s. In between these two limits, the solid–liquid interface is morphologically unstable and typically forms cellular-dendritic microstructures, but also other microstructures that remain elusive. Rapid developments in additive manufacturing have renewed the interest in modeling the high-velocity range, where approximate analytical theories provide limited predictions. In this article, we discuss recent advances in phase-field modeling of rapid solidification of metallic alloys, including a brief description of state-of-the-art experiments used for model validation. We describe how phase-field models can cope with the dual challenge of carrying out simulations on experimentally relevant length- and time scales and incorporating nonequilibrium effects at the solid–liquid interface that become dominant at rapid rates. We present selected results, illustrating how phase-field simulations have yielded unprecedented insights into high-velocity interface dynamics, shedding new light on both the absolute stability limit and the formation of banded microstructures that are a hallmark of rapid alloy solidification near this limit. We also discuss state-of-the-art experiments used to validate those insights. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2013

Recovery Act: Advanced Interaction, Computation, and Visualization Tools for Sustainable Building Design

Current building energy simulation technology requires excessive labor, time and expertise to create building energy models, excessive computational time for accurate simulations and difficulties with the interpretation of the results. These deficiencies can be ameliorated using modern graphical user interfaces and algorithms which take advantage of modern computer architectures and display capabilities. To prove this hypothesis, we developed an experimental test bed for building energy simulation. This novel test bed environment offers an easy-to-use interactive graphical interface, provides access to innovative simulation modules that run at accelerated computational speeds, and presents new graphics visualization methods to interpret simulation results. Our system offers the promise of dramatic ease of use in comparison with currently available building energy simulation tools. Its modular structure makes it suitable for early stage building design, as a research platform for the investigation of new simulation methods, and as a tool for teaching concepts of sustainable design. Improvements in the accuracy and execution speed of many of the simulation modules are based on the modification of advanced computer graphics rendering algorithms. Significant performance improvements are demonstrated in several computationally expensive energy simulation modules. The incorporation of these modern graphical techniques should advance the state of the art in the domain of whole building energy analysis and building performance simulation, particularly at the conceptual design stage when decisions have the greatest impact. More importantly, these better simulation tools will enable the transition from prescriptive to performative energy codes, resulting in better, more efficient designs for our future built environment.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2013

Sustain

Current building energy simulation technology requires excessive labor, time and expertise to create building energy models, excessive computational time for accurate simulations and difficulties with the interpretation of the results. These deficiencies can be ameliorated using modern graphical user interfaces and algorithms which take advantage of modern computer architectures and display capabilities. To prove this hypothesis, we developed an experimental test bed for building energy simulation. This novel test bed environment offers an easy-to-use interactive graphical interface, provides access to innovative simulation modules that run at accelerated computational speeds, and presents new graphics visualization methods to interpret simulation results. Our system offers the promise of dramatic ease of use in comparison with currently available building energy simulation tools. Its modular structure makes it suitable for early stage building design, as a research platform for the investigation of new simulation methods, and as a tool for teaching concepts of sustainable design. Improvements in the accuracy and execution speed of many of the simulation modules are based on the modification of advanced computer graphics rendering algorithms. Significant performance improvements are demonstrated in several computationally expensive energy simulation modules. The incorporation of these modern graphical techniques should advance the state of the art in the domain of whole building energy analysis and building performance simulation, particularly at the conceptual design stage when decisions have the greatest impact. More importantly, these better simulation tools will enable the transition from prescriptive to performative energy codes, resulting in better, more efficient designs for our future built environment.

Source record↗
DOE OSTI2026

Full event interpretation with machine-learning-based particle-flow reconstruction in the CMS detector

The particle-flow (PF) algorithm constructs a global description of each particle collision by producing a comprehensive list of final-state particles, and is central to event reconstruction in the CMS experiment at the CERN LHC. The existing PF implementation relies on physics-motivated heuristics and assumptions that can be replaced by machine-learning (ML) models trained directly on simulated data and naturally suited to modern graphics processing units (GPUs). A state-of-the-art ML-based PF (MLPF) reconstruction algorithm, implemented within the CMS software framework, is presented. The MLPF algorithm performs a learnable full-event reconstruction on GPUs, generalizes across detector conditions and collision energies, and replaces multiple modular reconstruction steps with a single unified model. Physics performance comparable to standard PF reconstruction is achieved in both simulation and data, with improved jet energy resolution and inference time. In simulated top quark-antiquark events under LHC Run-3 (2023-2024) conditions, the jet energy resolution improves by 10-20% for jets with transverse momentum between 30-100 GeV. Inference time is evaluated using simulated multijet events, with a median of $20\,\hbox {ms}$ per event on an Nvidia L4 GPU, compared to approximately $110\,\hbox {ms}$ for the standard CMS PF reconstruction.

Hayrapetyan, Aram [Yerevan Phys. Inst.]↗
DOE OSTI2012

Thermoelectric properties and nonstoichiometry of GaGeTe

Polycrystalline samples of composition Ga{sub 1+x}Ge{sub 1-x}Te (x=-0.03 Division-Sign 0.07) and GaGeTe{sub 1-y} (y=-0.02 Division-Sign 0.02) were synthesized from elements of 5 N purity using a solid state reaction. The products of synthesis were identified by X-ray diffraction; phase purity and microstructure were examined by EDX/SEM. Samples for measurement of transport properties were prepared using hot-pressing. They were characterized by measurement of electrical conductivity, the Hall coefficient, and the Seebeck coefficient over a temperature range 80-480 K and of thermal conductivity over a temperature range 300-580 K. All samples show p-type conductivity. We discuss the influence of stoichiometry on the phase purity of the samples and on free carrier concentration. The investigation of thermoelectric properties shows that the power factor of these samples is low compared to state-of-the-art materials at room temperature but increases distinctly with temperature. - Graphical abstract: Structure and preparation of GaGeTe. Electrical conductivity {sigma}, the Hall coefficient R{sub H}, the Seebeck coefficient S and thermal conductivity {kappa} as a function of temperature for the Ga{sub 1.01}Ge{sub 0.99}Te{sub 0.99} sample. Highlights: Black-Right-Pointing-Pointer We explore thermoelectric and transport properties of Ga{sub 1+x}Ge{sub 1-x}Te and GaGeTe{sub 1-y}. Black-Right-Pointing-Pointer GaGeTe is p-type degenerate semiconductor; the hole concentration increase with x and y. Black-Right-Pointing-Pointer Maximum power factor {sigma}S{sup 2}=3.6 Multiplication-Sign 10{sup -4} Wm{sup -1} K{sup -2} at 475 K.

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

CRiSPPy: An advanced hydropower scheduling tool for the Colorado River Storage Project

The Western Area Power Administration (WAPA) plays a vital role in delivering reliable and cost-effective hydroelectric power to millions of customers across the western United States. The Colorado River Storage Project (CRSP) carries out WAPA’s mission in Arizona, Utah, Colorado, New Mexico, Nevada, Wyoming and Texas. Achieving this mission requires effective management of the Colorado River system, and depends on the use of advanced analytical tools and modeling methodologies. For many years, CRSP has relied on the Generation and Transmission Maximization Superlite (GTMax SL) model for its mid-term and long-term hydroscheduling needs. However, the evolving energy market, power system operations, environmental rules, and hydrology conditions, coupled with advancements in computational capabilities, have necessitated the development of a more modern and robust solution. This report introduces the Colorado River Storage Project Python-based (CRiSPPy) model, a new, advanced hydropower scheduling tool developed to address CRSP ever-evolving challenges. CRiSPPy represents a significant leap forward in our ability to model and optimize the operation of the Colorado River system. It incorporates state-of-the-art optimization algorithms, enhanced data management capabilities, and an advanced graphical user interface, providing WAPA CRSP personnel with unprecedented insights and decision-making support. This document details the development, capabilities, and implementation of CRiSPPy. It is intended to serve as a comprehensive resource for WAPA staff, stakeholders, and anyone interested in the future of hydropower scheduling in the Colorado River Basin. We are confident that CRiSPPy will enhance WAPA's mission while adapting to the challenges of a dynamic and increasingly complex environment. The version of CRiSPPy described in this report is the version 2.3. New versions of CRiSPPy will be developed as the tool keeps evolving to address CRSP challenges.

13 HYDRO ENERGY↗
DOE OSTI2015

Nitrogen-modified nano-titania: True phase composition, microstructure and visible-light induced photocatalytic NO{sub x} abatement

Titanium dioxide (TiO{sub 2}) is a popular photocatalyst used for many environmental and anti-pollution applications, but it normally operates under UV light, exploiting ∼5% of the solar spectrum. Nitrification of titania to form N-doped TiO{sub 2} has been explored as a way to increase its photocatalytic activity under visible light, and anionic doping is a promising method to enable TiO{sub 2} to harvest visible-light by changing its photo-absorption properties. In this paper, we explore the insertion of nitrogen into the TiO{sub 2} lattice using our green sol–gel nanosynthesis method, used to create 10 nm TiO{sub 2} NPs. Two parallel routes were studied to produce nitrogen-modified TiO{sub 2} nanoparticles (NPs), using HNO{sub 3}+NH{sub 3} (acid-precipitated base-peptised) and NH{sub 4}OH (totally base catalysed) as nitrogen sources. These NPs were thermally treated between 450 and 800 °C. Their true phase composition (crystalline and amorphous phases), as well as their micro-/nanostructure (crystalline domain shape, size and size distribution, edge and screw dislocation density) was fully characterised through advanced X-ray methods (Rietveld-reference intensity ratio, RIR, and whole powder pattern modelling, WPPM). As pollutants, nitrogen oxides (NO{sub x}) are of particular concern for human health, so the photocatalytic activity of the NPs was assessed by monitoring NO{sub x} abatement, using both solar and white-light (indoor artificial lighting), simulating outdoor and indoor environments, respectively. Results showed that the onset of the anatase-to-rutile phase transformation (ART) occurred at temperatures above 450 °C, and NPs heated to 450 °C possessed excellent photocatalytic activity (PCA) under visible white-light (indoor artificial lighting), with a PCA double than that of the standard P25 TiO{sub 2} NPs. However, higher thermal treatment temperatures were found to be detrimental for visible-light photocatalytic activity, due to the effects of four simultaneous occurrences: (i) loss of OH groups and water adsorbed on the photocatalyst surface; (ii) growth of crystalline domain sizes with decrease in specific surface area; (iii) onset and progress of the ART; (iv) the increasing instability of the nitrogen in the titania lattice. - Graphical abstract: Nitrogen modified TiO{sub 2} synthesised via a green aqueous sol–gel method showed to degrade nitrogen oxides (NO{sub x}) under visible white-light (indoor artificial lighting), with a photocatalytic activity double than that of the standard P25 TiO{sub 2} NPs. - Highlights: • N–TiO{sub 2} synthesised via a green aqueous sol–gel method. • Advanced X-ray methods used to detect both crystalline and amorphous contents. • Microstructure fully addressed via XRPD and whole powder pattern modelling. • Photocatalytic NO{sub x} removal assessed using both solar and visible-light lamps.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of image resolution on automated classification of chest X-rays

Deep learning (DL) models have received much attention lately for their ability to achieve expert-level performance on the accurate automated analysis of chest X-rays (CXRs). Recently available public CXR datasets include high resolution images, but state-of-the-art models are trained on reduced size images due to limitations on graphics processing unit memory and training time. As computing hardware continues to advance, it has become feasible to train deep convolutional neural networks on high-resolution images without sacrificing detail by downscaling. This study examines the effect of increased resolution on CXR classification performance. We used the publicly available MIMIC-CXR-JPG dataset, comprising 377,110 high resolution CXR images for this study. We applied image downscaling from native resolution to 2048 × 2048 pixels, 1024 × 1024 pixels, 512 × 512 pixels, and 256 × 256 pixels and then we used the DenseNet121 and EfficientNet-B4 DL models to evaluate clinical task performance using these four downscaled image resolutions. We find that while some clinical findings are more reliably labeled using high resolutions, many other findings are actually labeled better using downscaled inputs. We qualitatively verify that tasks requiring a large receptive field are better suited to downscaled low resolution input images, by inspecting effective receptive fields and class activation maps of trained models. Lastly, we show that stacking an ensemble across resolutions outperforms each individual learner at all input resolutions while providing interpretable scale weights, indicating that diverse information is extracted across resolutions.

47 OTHER INSTRUMENTATION↗