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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Tailoring Crosslinks through Time─A Paradigm for Tough Hydrogels

The multidisciplinary applications of hydrogels have motivated a thorough exploration of the relationship between their structural and mechanical properties, i.e., spatial structure–function relationships, with particular regard to strength and toughness. While this approach has driven fundamental advancements in the design of robust hydrogel structures, further complementary perspectives are needed to enable holistic, rational design schemes that integrate considerations such as fabrication and advanced functions like response and adaptation. To these ends, this review focuses on the dynamics of temporal-function relationships and their fundamental bases in order to highlight how the dynamic regulation of polymer interactions programs: 1) polymer assembly and material structure; 2) response to deformation and fracture behavior; 3) dynamic modulation of properties and structural remodeling/self-healing. Here, by exploring this intersection of hydrogel formation, function, and remodeling, this review seeks to shed light on the fundamental relationship between molecular structure, material assembly, and performance in order to connect the emerging area of bioinspired materials processing with tough hydrogel design, and further provides a lasting inspiration and impetus for future hydrogel development that enables valuable scientific and technological advancements.

36 MATERIALS SCIENCE↗
DOE OSTI2014

UPC++

UPC++ is a Partitioned Global Address Space (PGAS) extension for C++, with three main objectives: 1) to provide an object-oriented PGAS programming model in the context of the popular C++ language; 2) to add useful parallel programming idioms unavailable in UPC, such as asynchronous remote function invocation and multidimensional arrays, to support complex scientific applications; 3) to offer an easy on-ramp to PGAS programming through interoperability with other existing parallel programming systems (e.g., MPI, OpenMP, CUDA). UPC++ includes two main features beyond UPC: 1) One of the major limitations of UPC in the context of DOE application is the relatively weak notion of multidimensional arrays, which it inherited from C. To remedy this problem in UPC++, we included a multidimensional domain and array library based on that of Titanium. Titanium's library is similar to Chapel's dense and strided domains, as both were inspired by the dense and strided regions and arrays in ZPL. 2) Another feature provided by UPC++ but not by UPC is remote function invocation, which is inspired by Phalanx, X10, Habanero-C, and C++11. The user may start an asynchronous remote function invocation with the following syntax: "async(place)(function, args...);". UPC++ provides two programming constructs for specifying dynamic dependencies among tasks: 1) event-driven execution as in Phalanx and Habanero-C; 2) finish-async as in X10. We implemented UPC++ with a "compiler-free" approach using C++ templates and runtime libraries. The UPC++ front-end consists of a set of C++ header files that enables the C++ compiler to "translate" UPC++ features in a user program to runtime library calls. In particular, we use templates and operator overloading to customize the behavior of UPC++ types. This software package has been replaced with UPCC++ V 1.0

Amir Kamil, YiliZheng↗
DOE OSTI2026

Adaptive nonlinear wavefront shaping in layered TMDs

Two-dimensional transition metal dichalcogenides are promising candidates for nonlinear photonics applications, offering strong nonlinear susceptibility and compatibility with integrated platforms. Although considerable effort has been devoted to manipulating second harmonic generation in these materials, the dynamic control of nonlinear wavefronts remains largely unexplored. Metasurfaces have enabled significant progress in nonlinear beam engineering, yet their practical implementation is limited by low conversion efficiencies and restricted design flexibility. In this work, we employ feedback-based wavefront shaping using spatial light modulators to enhance SHG from pyramid-like WS 2 multilayer structures by over three orders of magnitude in selected spatial regions. This approach allows us to program nonlinear holograms and dynamically shape the SHG signal through phase-only modulation, opening new possibilities for nonlinear imaging, optical information processing, and data communication.

Mavian, Alex [Rensselaer Polytechnic Inst., Troy, ↗
DOE OSTI2015

A Polyhedral Transformation Framework for Compiler Optimization (Final Project Report)

The project developed the polyhedral compiler transformation module PolyOpt/Fortran in the ROSE compiler framework. PolyOpt/Fortran performs automated transformation of affine loop nests within FORTRAN programs for enhanced data locality and parallel execution. A FORTAN version of the Polybench library was also developed by the project. A third development was a dynamic analysis approach to gauge vectorization potential within loops of programs; software (DDVec) for automated instrumentation and dynamic analysis of programs was developed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Application of Variance-Based Sensitivity Analysis to a Large System Dynamics Model

Variance-based sensitivity methods can provide insights into large computational models. We present a novel application of sensitivity analysis to the Biomass Scenario Model (BSM) a large and complex system dynamics model of the developing biofuels industry in the United States. We apply a two-stage sensitivity approach consisting of an initial sensitivity screening, followed by a variance decomposition approach. Identifying key system levers and quantifying their strength is not straightforward in complex system dynamics models that have numerous feedbacks and nonlinear results. Variance-based sensitivity analysis (VBSA) offers a systematic, global approach to assessing system dynamics models because it addresses nonlinear responses and interactive effects. Especially when a large model's size makes manual exploration of the input space difficult and time-consuming, the approach can help to provide a comprehensive understanding of interactions that drive model behaviors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Modeling and analysis of heat emissions from buildings to ambient air

Heat emissions from buildings is a significant source of anthropogenic heat influencing the urban microclimate; however, they are usually oversimplified in urban climate and microclimate modeling. This study developed a bottom-up physics-based approach to calculate heat emissions from buildings to the ambient air and implemented the approach in EnergyPlus. In this work, a simple result verification was conducted by comparing the EnergyPlus simulated results against the spreadsheet calculations. Simulations covering 16 commercial building types, four climates, and two energy efficiency levels were conducted to understand and evaluate the building heat emissions and their temporal patterns as well as three major components: (1) building envelope (convective heat transfer to ambient air), (2) zones (air exfiltration and exhaust air), and (3) HVAC systems (relief air and heat rejection from condensers or cooling towers). The main findings are: (1) heat emissions are usually higher than the site energy use (about 2.5 times), and their dynamics should be considered; (2) building characteristics and their energy systems lead to differences in heat emission contributions from the three components, and their dynamics, for example, in the warehouse models, the envelope component accounts for 90.4%, while it is 12.7% for the large office models; (3) for most building typologies, the climate has a strong impact on heat emissions, for example, buildings with dominant heat emissions from the zone exhaust air and/or the HVAC reject heat, a general decrease in heat emissions in hotter climates is observed, while envelope-dominated buildings show the opposite; and (4) building technologies that reduce energy use in buildings may perform differently in reducing heat emissions. The developed heat emissions calculation method can be adopted in EnergyPlus and most other building energy modeling programs. It can provide dynamic building heat emissions as an input to urban climate computational fluid dynamics (CFD) models at a higher spatial and temporal resolution than is currently available, to improve the simulation accuracy of the urban microclimate and capture the urban heat island effect and urban overheating.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

TH-AB-207A-07: Radiation Dose Simulation for a Newly Proposed Dynamic Bowtie Filters for CT Using Fast Monte Carlo Methods

Purpose: Dynamic bowtie filter is an innovative design capable of modulating the X-ray and balancing the flux in the detectors, and it introduces a new way of patient-specific CT scan optimizations. This study demonstrates the feasibility of performing fast Monte Carlo dose calculation for a type of dynamic bowtie filter for cone-beam CT (Liu et al. 2014 9(7) PloS one) using MIC coprocessors. Methods: The dynamic bowtie filter in question consists of a highly attenuating bowtie component (HB) and a weakly attenuating bowtie (WB). The HB is filled with CeCl3 solution and its surface is defined by a transcendental equation. The WB is an elliptical cylinder filled with air and immersed in the HB. As the scanner rotates, the orientation of WB remains the same with the static patient. In our Monte Carlo simulation, the HB was approximated by 576 boxes. The phantom was a voxelized elliptical cylinder composed of PMMA and surrounded by air (44cm×44cm×40cm, 1000×1000×1 voxels). The dose to the PMMA phantom was tallied with 0.15% statistical uncertainty under 100 kVp source. Two Monte Carlo codes ARCHER and MCNP-6.1 were compared. Both used double-precision. Compiler flags that may trade accuracy for speed were avoided. Results: The wall time of the simulation was 25.4 seconds by ARCHER on a 5110P MIC, 40 seconds on a X5650 CPU, and 523 seconds by the multithreaded MCNP on the same CPU. The high performance of ARCHER is attributed to the parameterized geometry and vectorization of the program hotspots. Conclusion: The dynamic bowtie filter modeled in this study is able to effectively reduce the dynamic range of the detected signals for the photon-counting detectors. With appropriate software optimization methods, the accelerator-based (MIC and GPU) Monte Carlo dose engines have shown good performance and can contribute to patient-specific CT scan optimizations.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Melting behaviour of gold-platinum nanoalloy clusters by molecular dynamics simulations

The melting behavior of bimetallic gold-platinum nanoclusters is studied by applying Brownian-type isothermal molecular dynamics (MD) simulation, a program modified from the cubic coupling scheme (CCS). The process begins with the ground-state structures obtained from global minimum search algorithm and proceeds with the investigation of the effect of temperature on the thermal properties of gold-platinum nanoalloy clusters. N-body Gupta potential has been employed in order to account for the interactions between gold and platinum atoms. The ground states of the nanoalloy clusters, which are core-shell segregated, are heated until they become thermally segregated. The detailed melting mechanism of the nanoalloy clusters is studied via this approach to provide insight into the thermal stability of the nanoalloy clusters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Covariant bit threads

We derive several new reformulations of the Hubeny-Rangamani-Takayanagi covariant holographic entanglement entropy formula. These include: (1) a minimax formula, which involves finding a maximal-area achronal surface on a timelike hypersurface homologous to D(A) (the boundary causal domain of the region A whose entropy we are calculating) and minimizing over the hypersurface; (2) a max V-flow formula, in which we maximize the flux through D(A) of a divergenceless bulk 1-form V subject to an upper bound on its norm that is non-local in time; and (3) a min U-flow formula, in which we minimize the flux over a bulk Cauchy slice of a divergenceless timelike 1-form U subject to a lower bound on its norm that is non-local in space. The two flow formulas define convex programs and are related to each other by Lagrange duality. For each program, the optimal configurations dynamically find the HRT surface and the entanglement wedges of A and its complement. The V-flow formula is the covariant version of the Freedman-Headrick bit thread reformulation of the Ryu-Takayanagi formula. We also introduce a measure-theoretic concept of a “thread distribution”, and explain how Riemannian flows, V-flows, and U-flows can be expressed in terms of thread distributions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Acido-basicity of lanthana/alumina catalysts and their activity in ethanol conversion

Lanthana on alumina samples (0.2, 0.8 and 4.7 theoretical monolayers) were prepared by incipient wetness impregnation using γ-Al 2 O 3 as support. Characterization has been performed by BET, XRD, skeletal FT-IR, DR-UVvis, XPS, HR-TEM, IR spectra of the surface OH, adsorbed pyridine and CO 2 , and isopropanol TPD. Here ethanol conversion was investigated both in temperature-programmed surface reaction (TPSR) dynamic conditions as well as in steady-state flow reactor tests. Lanthanum addition stabilizes alumina with respect to sintering and loss of surface area and La- containing phases are observed only for the high-La loaded catalyst. La-alumina catalysts are less active in ethanol dehydration than alumina but more selective to diethyl ether at partial conversion. 5%La 2 O 3 /Al 2 O 3 is also equally or more selective than alumina to ethylene at high conversion, producing less carbonaceous material during reaction. Thus, this catalytic system might be a good candidate for (bio)ethylene production through (bio)ethanol dehydration.

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

Intricate Genetic Programs Controlling Dormancy in Mycobacterium tuberculosis

Mycobacterium tuberculosis (MTB) displays the remarkable ability to transition in and out of dormancy, a hallmark of the pathogen’s capacity to evade the immune system and exploit susceptible individuals. Uncovering the gene regulatory programs that underlie the phenotypic shifts in MTB during disease latency and reactivation has posed a challenge. We develop an experimental system to precisely control dissolved oxygen levels in MTB cultures in order to capture the transcriptional events that unfold as MTB transitions into and out of hypoxia-induced dormancy. Using a comprehensive genome-wide transcription factor binding map and insights from network topology analysis, we identify regulatory circuits that deterministically drive sequential transitions across six transcriptionally and functionally distinct states encompassing more than three-fifths of the MTB genome. The architecture of the genetic programs explains the transcriptional dynamics underlying synchronous entry of cells into a dormant state that is primed to infect the host upon encountering favorable conditions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Finding a natural rhythm

Paul J. Dauenhauer describes the mathematical basis for designing dynamic catalysts that are programmed to change with time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Assessment of ion kinetic effects in shock-driven inertial confinement fusion implosions using fusion burn imaging

The significance and nature of ion kinetic effects in D{sup 3}He-filled, shock-driven inertial confinement fusion implosions are assessed through measurements of fusion burn profiles. Over this series of experiments, the ratio of ion-ion mean free path to minimum shell radius (the Knudsen number, N{sub K}) was varied from 0.3 to 9 in order to probe hydrodynamic-like to strongly kinetic plasma conditions; as the Knudsen number increased, hydrodynamic models increasingly failed to match measured yields, while an empirically-tuned, first-step model of ion kinetic effects better captured the observed yield trends [Rosenberg et al., Phys. Rev. Lett. 112, 185001 (2014)]. Here, spatially resolved measurements of the fusion burn are used to examine kinetic ion transport effects in greater detail, adding an additional dimension of understanding that goes beyond zero-dimensional integrated quantities to one-dimensional profiles. In agreement with the previous findings, a comparison of measured and simulated burn profiles shows that models including ion transport effects are able to better match the experimental results. In implosions characterized by large Knudsen numbers (N{sub K} ∼ 3), the fusion burn profiles predicted by hydrodynamics simulations that exclude ion mean free path effects are peaked far from the origin, in stark disagreement with the experimentally observed profiles, which are centrally peaked. In contrast, a hydrodynamics simulation that includes a model of ion diffusion is able to qualitatively match the measured profile shapes. Therefore, ion diffusion or diffusion-like processes are identified as a plausible explanation of the observed trends, though further refinement of the models is needed for a more complete and quantitative understanding of ion kinetic effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Tensor to scalar ratio and large scale power suppression from pre-slow roll initial conditions

We study the corrections to the power spectra of curvature and tensor perturbations and the tensor-to-scalar ratio r in single field slow roll inflation with standard kinetic term due to initial conditions imprinted by a ''fast-roll'' stage prior to slow roll. For a wide range of initial inflaton kinetic energy, this stage lasts only a few e-folds and merges smoothly with slow-roll thereby leading to non-Bunch-Davies initial conditions for modes that exit the Hubble radius during slow roll. We describe a program that yields the dynamics in the fast-roll stage while matching to the slow roll stage in a manner that is independent of the inflationary potentials. Corrections to the power spectra are encoded in a ''transfer function'' for initial conditions T{sub α}(k), P{sub α}(k) = P{sup BD}{sub α}(k)T{sub α}(k), implying a modification of the ''consistency condition'' for the tensor to scalar ratio at a pivot scale k{sub 0}: r(k{sub 0}) = −8n{sub T}(k{sub 0}) [T{sub T}(k{sub 0})/T{sub R}(k{sub 0})]. We obtain T{sub α}(k) to leading order in a Born approximation valid for modes of observational relevance today. A fit yields T{sub α}(k) = 1+A{sub α}k{sup −p}cos [2πωk/H{sub sr}+φ{sub α}], with 1.5∼<p∼<2, ω ≅ 1 and H{sub sr} the Hubble scale during slow roll inflation, where curvature and tensor perturbations feature the same p,ω for a wide range of initial conditions. These corrections lead to both a suppression of the quadrupole and oscillatory features in both P{sub R}(k) and r(k{sub 0}) with a period of the order of the Hubble scale during slow roll inflation. The results are quite general and independent of the specific inflationary potentials, depending solely on the ratio of kinetic to potential energy κ and the slow roll parameters ε{sub V}, η{sub V} to leading order in slow roll. For a wide range of κ and the values of ε{sub V}; η{sub V} corresponding to the upper bounds from Planck, we find that the low quadrupole is consistent with the results from Planck, and the oscillations in r(k{sub 0}) as a function of k{sub 0} could be observable if the modes corresponding to the quadrupole and the pivot scale crossed the Hubble radius very few (2–3) e-folds after the onset of slow roll. We comment on possible impact on the recent BICEP2 results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Modeling of advanced accelerator concepts

Computer modeling is essential to research on Advanced Accelerator Concepts (AAC), as well as to their design and operation. This paper summarizes the current status and future needs of AAC systems and reports on several key aspects of (i) high-performance computing (including performance, portability, scalability, advanced algorithms, scalable I/Os and In-Situ analysis), (ii) the benefits of ecosystems with integrated workflows based on standardized input and output and with integrated frameworks developed as a community, and (iii) sustainability and reliability (including code robustness and usability).

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

thevenin: An Equivalent Circuit Modeling Package [SWR-24-132]

This package is a wrapper for the well-known Thevenin equivalent circuit model for simulating battery behavior with a focus on ease of use. The model is comprised of a single series resistor followed by any number of parallel RC pairs. The package includes an intuitive "experiment" interface, which simplifies the programming of constant or dynamic current, voltage, and/or power-driven loads, making it ideal for a wide range of applications, from basic tests to complex simulations. It also supports state-of-charge (SOC) and temperature-dependent properties, allowing the model to be more easily calibrated against real cells.

Randall, Corey↗
DOE OSTI2016

Evaluation of Lower East Fork Poplar Creek Mercury Sources

This report summarizes a 3-year research project undertaken to better understand the nature and magnitude of mercury (Hg) fluxes in East Fork Poplar Creek (EFPC). This project addresses the requirements of Action Plan 1 in the 2011 Oak Ridge Reservation-wide Comprehensive Environmental Response, Compensation, and Liability Act Five Year Review (FYR). The Action Plan is designed to address a twofold 2011 FYR issue: (1) new information suggests mobilization of mercury from the upper and lower EFPC streambeds and stream banks is the primary source of mercury export during high-flow conditions, and (2) the current Record of Decision did not address the entire hydrologic system and creek bank or creek bed sediments. To obtain a more robust watershed-scale understanding of mercury sources and processes in lower EFPC (LEFPC), new field and laboratory studies were coupled with existing data from multiple US Department of Energy programs to develop a dynamic watershed and bioaccumulation model. LEFPC field studies for the project focused primarily on quantification of streambank erosion and an evaluation of mercury dynamics in shallow groundwater adjacent to LEFPC and potential connection to the surface water. The approach to the stream bank study was innovative in using imagery from kayak floats’ surveys from the headwaters to the mouth of EFPC to estimate erosion, coupled with detailed bank soil mercury analyses. The goal of new field assessments and modeling was to generate a more holistic and quantitative understanding of the watershed and the sources, flux, concentration, transformation, and bioaccumulation of inorganic mercury (IHg) and methylmercury (MeHg). Model development used a hybrid approach that dynamically linked a spreadsheet-based physical and chemical watershed model to a systems dynamics, mercury bioaccumulation model for key fish species. The watershed model tracks total Hg and MeHg fluxes and concentrations by examining upstream inputs, floodplain runoff, floodplain leaching, bank soil erosion, and periphyton matrix dynamics. The bioaccumulation model tracks the feeding, growth, and mercury assimilation of representative individual fish through their typical life span using key inputs of fish size, water temperature, and diet. The LEFPC watershed was divided into five modeling reaches, and fluxes and concentrations are assessed at this spatial scale. Following are the key findings of the field and laboratory studies and the watershed and bioaccumulation modeling: • The greatest flux of total mercury (HgT) in LEFPC is related to stormflow transport of Hg-contaminated solids entering the creek because of bank erosion in the upper reaches of the creek. • The second greatest flux originates from upper EFPC (Station 17 representing the exit stream sampling point near the boundary of the Y-12 Complex), and appears to control base flow fluxes. • The observed increase in MeHg concentration and flux from upstream to downstream is related primarily to instream methylation by periphyton and other biological activity. • A meaningful substantial reduction of the HgT flux in LEFPC would require addressing the flux of HgT originating from bank erosion and from Station 17. • Actions to reduce LEFPC floodplain leaching and runoff would not produce much of an impact on HgT or MeHg concentrations or fluxes unless other major sources are eliminated first. This project addresses the Action Plan goal to evaluate the role of LEFPC bank soil sources and to consider the entire EFPC hydrologic system. Model conclusions are dependent on the data available at the time of this assessment. However, a robust understanding and quantification for some mercury-related parameters and relationships is still lacking; there is a continued need for field data collection and modeling improvements. Model predictions should be viewed cautiously, with comparisons of the magnitude of predictions between scenarios being more valid than absolute predictions of concentrations or fluxes. With continued updates and refinement, the watershed-scale model can be a useful, valuable tool for future EFPC research prioritization, technology development, and remedial decision-making.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The Structural Evaluation Test Unit (SETU) Benchmark Test Results

A series of extensively instrumented tests was performed on the Structural Evaluation Test Unit in the early 1990s. The purpose of these tests was to determine the response of a minimally designed cask to impacts that were more severe than the design basis impact. This test series provides an excellent opportunity for benchmarking explicit dynamic finite element analysis programs for behaviors that may be experienced by casks during regulatory and extra-regulatory impact events. This report provides the results of the four tests that were conducted. It is meant to go along with a companion report that defines the benchmark problem and gives the locations for the instrumentation and inspection points.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗