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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Active Site Engineering via Optimizing the Heterogeneous Support Structure for Single-Atom Catalysis

Supported single-atom catalysts show a large range of activities and selectivities that depend on the local environment of the catalytic sites. Here a theory-based optimization strategy is presented that is based on a density functional theory determination of the transition states and intermediates for a low-dimensional coordinate representation of the heterogeneity of the active sites. The approach is applied to a vanadium catalyst on an amorphous SiO 2 support that involves a large kinetic network described using a full chemistry model. Without assuming a priori scaling relations or mechanism reduction, the optimal state of heterogeneity is found to lie at atomic configurations where the activation energies for two distinct key chemical processes are equal. It is found a posteriori that the behavior of the system is consistent with linear free energy scaling relations in the randomness parameters. The energetic span theory proves quite useful in reducing the full chemistry model to a small number of key reactions. The use of a nonlinear optimization algorithm in combination with energetic span theory provides significant simplification in treating disordered systems.

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

Evaluating Energy Efficiency Opportunities from Connected and Automated Vehicle Deployments Coupled with Shared Mobility in California

Connected and Automated Vehicles (CAVs) can be considered to be a disruptive transportation technology, with the potential to significantly improve overall transportation system efficiency; however, CAVs may increase induce vehicle miles traveled (VMT) and bring on greater energy consumption. Further, shared mobility is another disruptive transportation event that is reshaping our travel patterns. The primary goal of this project was to extensively collect data from vehicles and associated infrastructure equipped with CAV technologies from both real-world experiments and simulation studies mainly deployed in California, and develop a comprehensive framework for evaluating energy efficiency opportunities from large-scale (e.g., statewide) introduction of CAVs and a wide deployment of shared mobility systems in a variety of scenarios. To quantify the combined impact of CAV and shared mobility on travel behavior, traffic performance, and energy efficiency, a unique mesoscopic simulation-based model was developed for mobility and energy efficiency evaluation considering these disruptive transportation technologies. As a complement to existing studies on nationwide evaluation of CAVs’ energy impacts, this project was focused on data collection efforts and CAV applications under congested traffic environments that are frequently experienced on a massive scale across the major metropolitan areas in California. Extensive real-world data collection supplemented with simulation studies were conducted to cover a variety of CAV and shared mobility scenarios, particularly on scenarios less-explored in the existing research. Another key component of this project was to consider the interaction between different CAV technologies and shared mobility models, and the compound effect on energy efficiency. A comprehensive modeling suite was developed to quantify the impact of new mobility technologies on travel behavior and traffic performance. The developed modeling framework includes an energy intensity module, mode choice module and activity generation module that are integrated into an agent-based BEAM simulation platform to perform impact analysis based on a variety of scenarios. In addition, the RouteE model has been upgraded to incorporate the impact of CAVs on traffic flow, VMT and energy intensity, using micro-simulation data collected from both freeways and urban arterials. A novel fundamental influencing factor (FIF) mode choice model was developed to link CAV and shared mobility components with travel behaviors, and adapted into the BEAM-centered model framework. A statewide energy inventory was constructed under various CAV technology deployment scenarios by incorporating datasets and models for predicting vehicle market share and vehicle usage, which are tightly associated with the penetration of shared mobility systems. Based applying this modeling suite to a calibrated network in Riverside California, it was found that cooperative automated driving in general will improve mobility, but automated vehicles, even when deployed in a shared autonomous fleet, will likely bring an increase of VMT (up to 36%) due to mode shifts and deadheading. Ride-hailing vehicles typically have better energy efficiency and a higher share of electric vehicles, which helps offset the negative impact from VMT increases when estimating the system-level energy consumption. In general, simulation results show a 6% increase in energy consumption for the scenarios with an increasing shift to ride-hailing modes. The statewide analysis based on the National Household Travel Survey (NHTS) sample data is consistent with the findings from the Riverside network and validate the developed clustering-prediction modeling methodology. The outcomes from this project will help close the knowledge gap on recognizing the potential performance and energy impacts of a broad deployment of CAV and shared mobility technologies across a wide range of roadway infrastructure with varying levels of congestion. Results from this project: 1) will support policymakers in steering CAV development and deployment towards an energy favorable direction; 2) reduce uncertainties in estimating energy saving opportunities from new mobility technologies and services; 3) increase the confidence of CAV technology investors both on the infrastructure side (i.e., transportation agencies) and on the vehicle side (i.e., OEMs); and 4) expedite the deployment of energy-efficient CAV and shared mobility applications.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

An automated and portable method for selecting an optimal GPU frequency

Power consumption poses a significant challenge in current and emerging graphics processing unit (GPU) enabled high-performance computing systems. In modern GPUs, dynamic voltage frequency scaling (DVFS) appears to be a reliable control to regulate power consumption and performance. However, the DVFS design space is large - hence, brute-force approaches are infeasible to select the optimal frequency. Furthermore, no single frequency can be universally optimal for applications with varying computational intensities. Thus, the application's complexity and the availability of a wide range of frequency settings are a challenge in selecting the optimal frequency configuration for a given GPU workload. To that end, this paper proposes a systematic approach that consists of three steps. The feature characterization study identifies the fine-grain GPU utilization metrics that influence the power consumption and execution time of a given workload. To understand the performance, power, and energy consumption behaviors of a workload across GPU's DVFS design space, we derived analytical power and performance models using the identified fine-grain features. Here, it is shown that the same set of GPU utilization metrics can estimate both the power consumption and execution time while being agnostic of changes to frequency and input sizes. Applying a power control with the single objective of reducing power may cause performance degradation, leading to more energy consumption. A multi-objective approach is proposed to select the optimal GPU DVFS configuration for a workload that reduces power consumption with negligible degradation in performance. The evaluation was conducted using SPEC ACCEL benchmarks and three real applications - NAMD LAMMPS, and LSTM on NVIDIA GV100, GA100, and AMD MI210 GPUs. On average, real applications showed 29.6% energy savings with a performance loss of 5.2% on GA100 and 22.6% energy savings with a performance loss of 4.7% on GV100. Moreover, the proposed models are portable to real applications, GPU architectures, and vendors, and require metric collection at only the default frequency rather than all supported DVFS configurations. Additionally, we conducted a comparison between our models and the GPU assembly instructions (PTX)-based static models. The results revealed a significant reduction in the average error rates, with a decrease from 19.7% to 3.1% for power models and from 29.4% to 5.2% for performance models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Benchmark Comparison of HyRAM and ALDEA Software for Hydrogen Release Behavior

There are several different calculation approaches and tools that can be used to evaluate the risk of hydrogen energy applications. A comparative study of Air Liquide’s ALDEA (Air Liquide Dispersion and Explosion Assessment) tools suite and Sandia’s HyRAM (Hydrogen Risk Assessment Models) toolkit has been conducted. The purpose of this study was to understand and evaluate the differences between the two calculation approaches, and identify areas for model improvements. There were several scenarios examined in this effort regarding hydrogen release dynamics. These scenarios include free jet release cases at varying pressures, vessel blowdown, and hydrogen build-up scenarios with and without ventilation. For each scenario, the input and output of the HyRAM calculations are documented, along with a comparison to the ALDEA results. Generally, the results from the two different tools were reasonably aligned. However, there were fundamental differences in evaluation methodology and functional limitations in HyRAM that caused discrepancies in some calculations.

08 HYDROGEN↗
DOE OSTI2026

Powered by dGen Webinar [Slides]

NLR's Powered By Webinar Series featuring NLR's dGen Modeling Tool. The Distributed Generation Market Demand (dGenTM) model simulates customer adoption of distributed energy resources for residential, commercial, and industrial entities in the United States or other countries through 2050. The model enables analysis at multiple geographic levels (national, state, and utility, or below) and offers sophistication in representation of decision-making regarding economic and behavioral considerations. Analysts have used dGen to answer questions about load forecasting and integrated resource planning, policy analysis, locational value of distributed energy resources, and more. dGen is open source, and various energy organizations - including independent system operators, regional transmission organizations, and the California Energy Commission - use the model internally.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS2009

A CFD Approach to Modeling Spacecraft Fuel Slosh

Energy dissipation and resonant coupling from sloshing fuel in spacecraft fuel tanks is a problem that occurs in the design of many spacecraft. In the case of a spin stabilized spacecraft, this energy dissipation can cause a growth in the spacecrafts' nutation (wobble) that may lead to disastrous consequences for the mission. Even in non-spinning spacecraft, coupling between the spacecraft or upper stage flight control system and an unanticipated slosh resonance can result in catastrophe. By using a Computational Fluid Dynamics (CFD) solver such as Fluent, a model for this fuel slosh can be created. The accuracy of the model must be tested by comparing its results to an experimental test case. Such a model will allow for the variation of many different parameters such as fluid viscosity and gravitational field, yielding a deeper understanding of spacecraft slosh dynamics. In order to gain a better understanding of the dynamics behind sloshing fluids, the Launch Services Program (LSP) at the NASA Kennedy Space Center (KSC) is interested in finding ways to better model this behavior. Thanks to past research, a state-of-the-art fuel slosh research facility was designed and fabricated at Embry Riddle Aeronautical University (ERAU). This test facility has produced interesting results and a fairly reliable parameter estimation process to predict the necessary values that accurately characterize a mechanical pendulum analog model. The current study at ERAU uses a different approach to model the free surface sloshing of liquid in a spherical tank using Computational Fluid Dynamics (CFD) methods. Using a software package called Fluent, a model was created to simulate the sloshing motion of the propellant. This finite volume program uses a technique called the Volume of Fluid (VOF) method to model the interaction between two fluids [4]. For the case of free surface slosh, the two fluids are the propellant and air. As the fuel sloshes around in the tank, it naturally displaces the air. Using the conservation of mass, momentum, and energy equations, as well as the VOF equations, one can predict the behavior of the sloshing fluid and calculate the forces, pressure gradients, and velocity field for the entire liquid as a function of time.

Marsell, Brandon↗
NASA NTRS1978

A case of elasto-plastic flow using a new special element

Using a new special element for elasto-plastic flow, a nearly square, center-cracked plate of simulated A533 steel is analyzed. Selected results are examined locally to the crack's tip. It is found that a sharp transition in the distribution of deformation and stress occurs after the initial elastic response, and that this state is followed by fairly stable behavior over a considerable portion of the load range. Distribution of strain energy density is noted, and implications for use of the parameter J and for additional work are discussed briefly.

Swedlow, J. L.↗
DOE OSTI2024

An in-situ view cell system for investigating swelling behavior of elastomers upon high-pressure hydrogen exposure

The transition to hydrogen as a clean and efficient energy carrier is impeded by challenges in the compatibility of hydrogen with materials used within hydrogen infrastructure. Elastomers, crucial in sealing components, often exhibit premature failures in high-pressure hydrogen environments due to excessive swelling. This study employs an innovative in-situ view cell system to assess the swelling behavior of hydrogenated nitrile butadiene rubber (HNBR) under various hydrogen conditions. The system, designed to withstand pressures up to 96.5 MPa, incorporates Digital Image Correlation (DIC) for strain measurements and volume estimation. Results reveal non-linear volume increases during depressurization, challenging conventional assumptions. Furthermore, investigations into peak hydrogen pressures and pressure-holding scenarios during decompression highlight complex swelling trends. The introduction of a novel computer vision (CV) method enhances precision in volume estimation, overcoming DIC limitations. The study provides insights into mitigating elastomer swelling, crucial for developing robust materials to support future hydrogen-driven energy systems.

Elastomer↗
DOE OSTI2023

Wetting Behavior of A -block- (B- random -C) Copolymers with Equal Block Surface Energies on Surfaces Functionalized with B- random -C Copolymers

To form nanopatterns with self-assembled block copolymers (BCPs), it is desirable to have through-film domains that are oriented perpendicular to the substrate. The domain orientation is determined by the interfacial interactions of the BCP domains with the substrate and with the free surface. Here, we use thin films of two different sets of BCPs with A-block-(B-random-C) architecture matched with a corresponding B-random-C copolymer nanocoating on the substrate to demonstrate two distinct wetting behaviors. The two sets of A-b-(B-r-C) BCPs are made by using thiol–epoxy click chemistry to functionalize polystyrene-block-poly(glycidyl methacrylate) with trifluoroethanethiol (TFET) and either 2-mercaptopyridine (2MP) or methyl thioglycolate (MTG). For each set of BCPs, the composition ratio of the two thiols in the BCP (φ 1 ) is found that results in the two blocks of the modified BCP having equal surface energies (Δγ air = 0). The corresponding B-r-C random copolymers were synthesized and used to modify the substrate, and the composition ratio (φ 2 ) values that resulted in the two blocks of the BCP having equal interfacial energy with the substrate (Δγ sub = 0) were determined with scanning electron microscopy. The correlation between each block’s γ sub value and the interaction parameter, χ, is employed to explain the different wetting behaviors of the two sets of BCPs. For the thiol pair 2MP and TFET, the values of φ 1 and φ 2 that lead to Δγ air = 0 and Δγ sub = 0, respectively, are significantly different. A similar difference was observed between the φ 1 and φ 2 values that lead to Δγ air = 0 and Δγ sub = 0 for the BCPs made with the thiol pair MTG and TFET. In the latter case, for Δγ sub = 0 two windows of φ 2 are identified, which can be explained by the thermodynamic interactions of the specific thiol pair and the A-b-(B-r-C) architecture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Failure behavior of generic metallic and composite aircraft structural components under crash loads

Failure behavior results are presented from crash dynamics research using concepts of aircraft elements and substructure not necessarily designed or optimized for energy absorption or crash loading considerations. To achieve desired new designs incorporating improved energy absorption capabilities often requires an understanding of how more conventional designs behave under crash loadings. Experimental and analytical data are presented which indicate some general trends in the failure behavior of a class of composite structures including individual fuselage frames, skeleton subfloors with stringers and floor beams without skin covering, and subfloors with skin added to the frame-stringer arrangement. Although the behavior is complex, a strong similarity in the static/dynamic failure behavior among these structures is illustrated through photographs of the experimental results and through analytical data of generic composite structural models.

Carden, Huey D.↗
NASA NTRS1997

On the Universality of the Kolmogorov Constant in Numerical Simulations of Turbulence

Motivated by a recent survey of experimental data, we examine data on the Kolmogorov spectrum constant in numerical simulations of isotropic turbulence, using results both from previous studies and from new direct numerical simulations over a range of Reynolds numbers (up to 240 on the Taylor scale) at grid resolutions up to 512(exp 3). It is noted that in addition to k(exp -5/3) scaling, identification of a true inertial range requires spectral isotropy in the same wavenumber range. We found that a plateau in the compensated three-dimensional energy spectrum at k(eta) approx. = 0.1 - -0.2, commonly used to infer the Kolmogorov constant from the compensated three-dimensional energy spectrum, actually does not represent proper inertial range behavior. Rather, a proper, if still approximate, inertial range emerges at k(eta) approx. = 0.02 - 0.05 when R(sub lambda) increases beyond 140. The new simulations indicate proportionality constants C(sub 1) and C in the one- and three-dimensional energy spectra respectively about 0.60 and 1.62. If the turbulence were perfectly isotropic then use of isotropy relations in wavenumber space (C(sub 1) = 18/55 C) would imply that C(sub 1) approx. = 0.53 for C = 1.62, in excellent agreement with experiments. However the one- and three-dimensional estimates are not fully consistent, because of departures (due to numerical and statistical limitations) from isotropy of the computed spectra at low wavenumbers. The inertial scaling of structure functions in physical space is briefly addressed. Since DNS is still restricted to moderate Reynolds numbers, an accurate evaluation of the Kolmogorov constant is very difficult. We focus on providing new insights on the interpretation of Kolmogorov 1941 similarity in the DNS literature and do not consider issues pertaining to the refined similarity hypotheses of Kolmogorov (K62).

Yeung, P. K.↗
NASA NTRS1990

Behavior of composite/metal aircraft structural elements and components under crash type loads: What are they telling us

Failure behavior results are presented from crash dynamics research using concepts of aircraft elements and substructure not necessarily designed or optimized for energy absorption or crash loading considerations. To achieve desired new designs which incorporate improved energy absorption capabilities often requires an understanding of how more conventional designs behave under crash loadings. Experimental and analytical data are presented which indicate some general trends in the failure behavior of a class of composite structures which include individual fuselage frames, skeleton subfloors with stringers and floor beams but without skin covering, and subfloors with skin added to the frame-stringer arrangement. Although the behavior is complex, a strong similarity in the static and dynamic failure behavior among these structures is illustrated through photographs of the experimental results and through analytical data of generic composite structural models. It is believed that the similarity in behavior is giving the designer and dynamists much information about what to expect in the crash behavior of these structures and can guide designs for improving the energy absorption and crash behavior of such structures.

Carden, Huey D.↗
NASA NTRS1990

Behavior of composite/metal aircraft structural elements and components under crash type loads - What are they telling us?

Failure behavior results are presented from crash dynamics research using concepts of aircraft elements and substructure not necessarily designed or optimized for energy absorption or crash loading considerations. To achieve desired new designs which incorporate improved energy absorption capabilities often requires an understanding of how more conventional designs behave under crash loadings. Experimental and analytical data are presented which indicate some general trends in the failure behavior of a class of composite structures which include individual fuselage frames, skeleton subfloors with stringers and floor beams but without skin covering, and subfloors with skin added to the frame-stringer arrangement. Although the behavior is complex, a strong similarity in the static and dynamic failure behavior among these structures is illustrated through photographs of the experimental results and through analytical data of generic composite structural models. It is believed that the similarity in behavior is giving the designer and dynamists much information about what to expect in the crash behavior of these structures and can guide designs for improving the energy absorption and crash behavior of such structures.

Carden, Huey D.↗
NASA NTRS1993

Behavior Of Aircraft Components Under Crash-Type Loads

Report presents overview of research involving use of concepts of aircraft elements and substructures not necessarily designed or optimized with respect to energy-absorption or crash-loading considerations. Experimental and analytical data presented in report indicate some general trends in failure behaviors of class of composite-material structures including individual fuselage frames, skeleton subfloors with stringers and floor beams but without skin covering, and subfloors with skin added to frame/stringer arrangement.

Carden, Huey D.↗
DOE OSTI2023

Exploiting the Marcus inverted region for first-row transition metal–based photoredox catalysis

Second- and third-row transition metal complexes are widely employed in photocatalysis, whereas earth-abundant first-row transition metals have found only limited use because of the prohibitively fast decay of their excited states. Here we report an unforeseen reactivity mode for productive photocatalysis that uses cobalt polypyridyl complexes as photocatalysts by exploiting Marcus inverted region behavior that couples increases in excited-state energies with increased excited-state lifetimes. These cobalt (III) complexes can engage in bimolecular reactivity by virtue of their strong redox potentials and sufficiently long excited-state lifetimes, catalyzing oxidative C(sp 2 )–N coupling of aryl amides with challenging sterically hindered aryl boronic acids. More generally, the results imply that chromophores can be designed to increase excited-state lifetimes while simultaneously increasing excited-state energies, providing a pathway for the use of relatively abundant metals as photoredox catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Accessing terapascal pressures on two-stage light-gas guns for high-energy-density research

We present pressure amplifiers that have been developed to enable the study of material behavior at terapascal (TPa) pressures using two-stage light-gas gun (2SLGG) facilities. When impacted by a hyper-velocity projectile, Mach reflections within the pressure amplifier eventually merge to form a Mach stem, generating a planar output shock that greatly exceeds the initial drive. Validation experiments demonstrated that peak pressures of 0.6 and 1.073 TPa were achieved in quartz samples for two different amplifier designs. These pressures represent an approximately fivefold increase over the sample pressures typically attainable at 2SLGG facilities. The temporal and spatial uniformity of the pressure drive is suitable for high-precision equation-of-state measurements of materials relative to a shock standard. This work greatly extends the capabilities of 2SLGG facilities and opens new avenues of study in high-energy-density physics using these drivers.

Gorman, Martin G. [First Light Fusion, Oxford (Uni↗
DOE OSTI2020

Insights from machine learning of carbon electrodes for electric double layer capacitors

Recent years have witnessed the broad use of carbon electrodes for electric double layer capacitors (EDLCs) because of large surface area, high porosity and low cost. Whereas experimental investigations are mostly focused on the device performance, computational studies have been rarely concerned with electrochemical properties at conditions remote from equilibrium, limiting their direct applications to materials design. Through a comprehensive analysis of extensive experimental data with various machine-learning methods, we report herein quantitative correlations between the structural features of carbon electrodes and the in-operando behavior of EDLCs including energy and power density. Machine learning allows us to identify important characteristics of activated carbons useful to optimize their efficiency in energy storage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

On Wave Processes in the Solar Atmosphere

This grant was awarded by NASA/MSFC to The University of Alabama in Huntsville (UAH) to investigate the physical processes responsible for heating and wind acceleration in the solar atmosphere, and to construct theoretical, self-consistent and time-dependent solar wind models based on the momentum deposition by finite amplitude and nonlinear Alfven waves. In summary, there are three main goals of the proposed research: (1) Calculate the wave energy spectra and wave energy fluxes carried by magnetic non- magnetic waves. (2) Find out which mechanism dominates in supplying the wave energy to different parts of the solar atmosphere. (3) Use the results obtained in (1) and (2) to construct theoretical, self-consistent and time- dependent models of the solar wind. We have completed the first goal by calculating the amount of non-radiative energy generated in the solar convection zone as acoustic waves and as magnetic tube waves. To calculate the amount of wave energy carried by acoustic waves, we have used the Lighthill-Stein theory for sound generation modified by Musielak, Rosner, Stein & Ulmschneider (1994). The acoustic wave energy fluxes for stars located in different regions of the Hertzsprung-Russell (H-R) diagram have also been computed. The wave energy fluxes carried by longitudinal and transverse waves along magnetic flux tubes have been calculated by using both analytical and numerical methods. Our analytical approach is based a theory developed by Musielak, Rosner & Ulmschnelder and Musielak, Rosner, Gall & Ulmschneider, which allows computing the wave energy fluxes for linear tube waves. A numerical approach has been developed by Huang, Musielak & Ulmschneider and Ulmschneider & Musielak to compute the energy fluxes for nonlinear tube waves. Both methods have been used to calculate the wave energy fluxes for stars located in different regions of the HR diagram (Musielak, Rosner & Ulmschneider 1998; Ulmschneider, Musielak & Fawzy 1998). Having obtained the wave energy fluxes for acoustic and magnetic tube waves, we have investigated the behavior of these waves in the solar and stellar atmospheres. The results of our extensive studies have been published in many papers and presented at numerous scientific meetings. In these studies we have investigated different aspects of propagation of acoustic and magnetic waves, the efficiency of energy transfer along magnetic structures in the solar atmosphere, and behavior of Alfven waves in stgeady and expanding solar and stellar atmospheres. Recently, we have used some of these results to construct first purely theoretical, two component and time-dependent models of solar and stellar chromospheres. Finally, to address the third goal, we have constructed first fully theoretical, self-consistent and time dependent wind models based on the momentum deposition by non-linear Alfven waves. The full set of single-fluid MHD equations with the background flow has been solved by using a modified version of the ZEUS MHD code. The constructed wind models are radially symmetric with the magnetic field decreasing radially and the initial outflow is described by the standard Parker wind solution. In contrast to previous studies, no assumptions regarding wave linearity, wave damping, and wave-flow interaction are made; the models thus naturally account for the backreaction of the wind on the waves as well as for the nonlinear interaction between different types of MHD waves. The models have been used to explain the origin of fast speed streams in solar coronal holes. The obtained results clearly demonstrate that the momentum deposition by Alfven waves in the solar wind can be sufficient to explain the origin of fast stream components of the solar wind. The range of wave amplitudes required to obtain the desired results seems to be in good agreement with recent observations.

Musielak, Z. E.↗