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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Experiments and CFD simulation of mass transfer and hydrodynamics in a cylindrical bubble column

Flow visualization, Particle Image Velocimetry (PIV) and dissolved oxygen charging experiments are carried out in a small-scale cylindrical air-water bubble column at different superficial gas velocities. Void fraction profile, total gas holdup, liquid phase velocity field and volumetric mass transfer coefficient are obtained. Details of each experiment are given, with a new procedure for obtaining a 2D void fraction profile from flow visualization by image processing and time averaging which could provide useful information for CFD model validation. The experimental results are analyzed and compared with simulations where good agreement is found for both local and global flow patterns. The averaged governing equations and constitutive relations used in the simulation are discussed briefly, with emphasis on the proper comparison between simulations and experiments based on the derivation of the two-fluid model. Finally, by conducting three sets of experiments related to phase distribution, velocity field and mass transfer in the same apparatus, a validated CFD model for multiphase mass transfer is established and can be used in the future design of a multi-phase reactor.

42 ENGINEERING↗
DOE OSTI2016

Visual Data-Analytics of Large-Scale Parallel Discrete-Event Simulations

Parallel discrete-event simulation (PDES) is an important tool in the codesign of extreme-scale systems because PDES provides a cost-effective way to evaluate designs of highperformance computing systems. Optimistic synchronization algorithms for PDES, such as Time Warp, allow events to be processed without global synchronization among the processing elements. A rollback mechanism is provided when events are processed out of timestamp order. Although optimistic synchronization protocols enable the scalability of large-scale PDES, the performance of the simulations must be tuned to reduce the number of rollbacks and provide an improved simulation runtime. To enable efficient large-scale optimistic simulations, one has to gain insight into the factors that affect the rollback behavior and simulation performance. We developed a tool for ROSS model developers that gives them detailed metrics on the performance of their large-scale optimistic simulations at varying levels of simulation granularity. Model developers can use this information for parameter tuning of optimistic simulations in order to achieve better runtime and fewer rollbacks. In this work, we instrument the ROSS optimistic PDES framework to gather detailed statistics about the simulation engine. We have also developed an interactive visualization interface that uses the data collected by the ROSS instrumentation to understand the underlying behavior of the simulation engine. The interface connects real time to virtual time in the simulation and provides the ability to view simulation data at different granularities. We demonstrate the usefulness of our framework by performing a visual analysis of the dragonfly network topology model provided by the CODES simulation framework built on top of ROSS. The instrumentation needs to minimize overhead in order to accurately collect data about the simulation performance. To ensure that the instrumentation does not introduce unnecessary overhead, we perform a scaling study that compares instrumented ROSS simulations with their noninstrumented counterparts in order to determine the amount of perturbation when running at different simulation scales.

Ross, Caitlin↗
DOE OSTI2025

Neutron diffraction reveals protonation states in pyridoxal‐5′‐phosphate‐free and glycine external aldimine‐bound serine hydroxymethyltransferase

Serine hydroxymethyltransferase (SHMT) is a critical enzyme in the one-carbon (1C) metabolism pathway catalyzing the reversible conversion of L-Ser into Gly and concurrent transfer of 1C unit to tetrahydrofolate (THF) to give 5,10-methylene-THF (5,10-MTHF), which is used in the downstream syntheses of biomolecules critical for cell proliferation. The cellular 1C metabolism is hijacked by many cancer types to support cancer cell proliferation, making SHMT a promising target for the design and development of novel small-molecule antimetabolite chemotherapies. To advance structure-assisted drug design, knowledge of SHMT catalysis is crucial, but can only be fully realized when the atomic details of each reaction step governed by the acid–base catalysis are elucidated by visualizing active site hydrogen atoms. Here, we used room-temperature neutron crystallography to directly determine protonation states in Thermus thermophilus SHMT (TthSHMT), capturing protomer A in the apo form lacking the coenzyme pyridoxal 5′-phosphate (PLP), and protomer B as a ternary complex with PLP–Gly-external aldimine and (6S)-5-methyltetrahydrofolate (5MTHF). We observed protonation of the Schiff base nitrogen in PLP–Gly and neutrality of the catalytic Lys226 side chain in the ternary complex, whereas Lys226 is protonated and positively charged in the apo-active site. Furthermore, we obtained an X-ray structure of TthSHMT in complex with the substrate THF, which binds identically as 5MTHF at the peripheral binding site. In conclusion, the unique structural and functional information provided by neutron crystallography, in combination with X-ray structures, can be employed in the rational design of SHMT inhibitors.

X-ray crystallography↗
DOE OSTI2019

Mapping Multivariate Influence of Alloying Elements on Creep Behavior for Design of New Martensitic Steels

Here, heritage data for the class of 9 to 12 wt pct Cr steels are studied using data science to quantify the statistically significant relationships among multiple processing/microstructure and performance variables. The effort is undertaken to find new martensitic steels for creep life of 10 5 hours or greater at 650 °C and 100 MPa using machine learning. Linear regression and lasso regression were utilized to identify alloying elements that contribute towards better creep strength. Visualization techniques such as t-distributed stochastic neighbor embedding and pair-wire element specific comparisons were utilized to explore information gaps that exist within the data and are in conflict with existing domain knowledge. Lastly, cfombining all results suggest that the next alloy design to be explored should be 9 wt pct Cr with high W (2 to 3 wt pct) and high Co (2 to 3 wt pct) for creep life of 10 5 hours or greater at 650 °C, 100 MPa.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Catching the Killer: Dynamic Disorder Design Rules for Small–Molecule Organic Semiconductors

Small-molecule organic semiconductors are promising materials for applications ranging from solar cells to medical sensors. Their nearly infinite design space means that, in theory, it is possible to tailor the material to the exact specifications of a particular application. In reality; however, design rules to improve mobility (μ) remain elusive because of the complex calculations required to understand its limiters. Transient localization theory posits that charge carriers are slowed down by the collective phonon motions, called dynamic disorder, which localize charge carriers temporarily. Traditionally, a mode-by-mode analysis is performed to try and identify “killer” modes. Herein, the flaws are demonstrated with this analysis and present a streamlined simulation workflow that simplifies simulation of dynamic disorder and enables engineering of new molecular structures based on phonon dynamics. This workflow is combined with a novel visualization technique that enables per-atom insights into how μ is limited. Furthermore, this workflow is applied and analyzed to a series of -acenes and a series of BTBT-based molecules. Then design rules are identified in each series that identify possible ways to improve the μ beyond current experimental limits using phonon engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Ethylene Carbonate–Free Electrolytes for High–Nickel Layered Oxide Cathodes in Lithium–Ion Batteries

Layered lithium nickel oxide (LiNiO 2 ) can provide very high energy density among intercalation cathode materials for lithium-ion batteries, but suffers from poor cycle life and thermal-abuse tolerance with large lithium utilization. In addition to stabilization of the active cathode material, a concurrent development of electrolyte systems of better compatibility is critical to overcome these limitations for practical applications. Here, with nonaqueous electrolytes based on exclusively aprotic acyclic carbonates free of ethylene carbonate (EC), superior electrochemical and thermal characteristics are obtained with an ultrahigh-nickel cathode (LiNi 0.94 Co 0.06 O 2 ), capable of reaching a 235 mA h g –1 specific capacity. Pouch-type graphite | LiNi 0.94 Co 0.06 O 2 cells in EC-free electrolytes withstand several hundred charge–discharge cycles with minor degradation at both ambient and elevated temperatures. In thermal-abuse tests, the cathode at full charge, while reacting aggressively with EC-based electrolytes below 200 °C, shows suppressed self-heating without EC. Through 3D chemical and structural analyses, the intriguing impact of EC is visualized in aggravating unwanted surface parasitic reactions and irreversible bulk structural degradation of the cathode at high voltages. Finally, these results provide important insights in designing high-energy electrodes for long-lasting and reliable lithium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Dynamic CCS-EJ-SJ Database and Web Application - What's New

At the 2024 FECM/NETL Carbon Management Research Project Review Meeting, within the Carbon Transport and Storage Breakout Session 3, the presentation "Dynamic CCS-EJ-SJ Database and Web Application - What's New" highlights the critical tool designed to integrate environmental and social justice considerations into Carbon Capture and Storage (CCS) projects. Key features include an interactive dashboard for data access and visualization, which supports stakeholders in making informed decisions regarding CCS implementation, and updated data layers. The latest version enhances data integration and usability, providing a comprehensive resource for assessing the social and environmental impacts of CCS projects. There are 7 categories in the CCS EJSJ v2 database (released 03/31/2024): environmental justice, energy justice, economic justice, social justice, ecosystem assets, clean energy, and infrastructure. Most of the layers within each category have been updated in this version. As compared to the old database, there are 3 new categories in the v2 database: ecosystem assets, clean energy, and infrastructure.

Sharma, Maneesh↗
DOE OSTI2016

Fleet DNA

Available online at www.nrel.gov/fleetdna, the Fleet DNA clearinghouse of commercial fleet vehicle operating data helps manufacturers and developers optimize vehicle designs and helps fleet managers choose advanced technologies for their fleets. Sponsored by the U.S. Department of Energy, this online tool provides data summaries and visualizations similar to real-world genetics for medium- and heavy-duty commercial fleet vehicles operating in a variety of vocations. If you use Fleet DNA data in a publication, please notify NREL at fleetdna@nrel.gov and include a citation consistent with the following format: “Fleet DNA Project Data.” ([YEAR]). National Renewable Energy Laboratory. Accessed [DATE]: www.nrel.gov/fleetdna.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

MFIX-Exa: Performance prediction of multiphase energy conversion devices

MFIX-Exa targets the high-fidelity CFD-DEM model in which particles are unresolved by the fluid grid (typically using a fluid mesh approximately twice the particle diameter) but discrete particle dynamics including collisions are resolved with a simple linear-spring dashpot model. The fluid field is solved with a modern low Mach number formation of a cell-centered, nodal-pressure approximate projection method using a Godunov scheme . Physics capabilities include: complex geometries via embedded boundaries (EBs), open and closed system ideal gas equations of state, species transport and heterogeneous chemi- cal reactions. MFIX-Exa is built on the AMReX software framework, the ECP Block-Structured Adaptive Mesh Refinement (AMR) Co-Design Center, which allows the code to be portable and performant.Further integration into the ECP ecosystem includes HYPRE linear solvers and Ascent for in situ visualization. Current project efforts focus on scaling up realistic simulations to the KPP of the challenge problem: NETs 50kW chemical looping reactor, shakedown and scaling on JSLE and OLCF TDS systems and reaching for any remaining performance improvements.

Musser, Jordan↗
DOE OSTI2026

Neutrino Flavor Classification in ICARUS Experiment Using Convolutional Visual Networks

In this work, I adapt the Convolutional Visual Network (CVN) approach to the ICARUS detector by incorporating TPC stitching methods inspired by NuGraph. The stitching technique used here is unique to ICARUS, designed specifically to handle its distinct detector segmentation s. I then retrain the network using ICARUS-specific data. This study underscores the flexibility of deep learning models in high-energy physics and the importance of accounting for detector-specific features when transferring machine learning techniques between experiments. This dissertation presents the methods, classification performance, and insights gained from applying CVN to ICARUS data.

Wieler, Felipe Andre [Parana Tech. Fed. U., Toledo↗
DOE OSTI2020

Experimental studies on the effects of sheet resistance and wettability of catalyst layer on electro-catalytic activities for oxygen evolution reaction in proton exchange membrane electrolysis cells

As the most important part of electrochemical reaction in proton exchange membrane electrolysis cells (PEMECs) for water splitting, oxygen evolution reaction (OER) occurs at the anode catalyst layer (CL). The distribution of the OER site is affected by many factors, such as properties of CL, operation parameters, procedures, etc. To study the effects of properties of CLs on the distribution of OER site on the CL, and consequently affect the performance of PEMECs, CLs with different sheet resistances are tested under different operation conditions. Furthermore, the phenomena of OER on CLs are captured by a high-speed and micro-scale visualization system in-situ and analysed coupled with electrochemical results. The results in this work show that both sheet resistance and wettability of CLs have significant impact on the distribution of the OER site, which can help optimize the design of membrane electrode assembly and improve the operating parameters for electrochemical devices.

08 HYDROGEN↗
DOE OSTI2015

A near infra-red video system as a protective diagnostic for electron cyclotron resonance heating operation in the Wendelstein 7-X stellarator

The Wendelstein 7-X stellarator is a large nuclear fusion device based at Max-Planck-Institut für Plasmaphysik in Greifswald in Germany. The main plasma heating system for steady state operation in W7-X is electron cyclotron resonance heating (ECRH). During operation, part of plama facing components will be directly heated by the non-absorbed power of 1 MW rf beams of ECRH. In order to avoid damages of such components made of graphite tiles during the first operational phase, a near infra-red video system has been developed as a protective diagnostic for safe and secure ECRH operation. Both the mechanical design housing the camera and the optical system are very flexible and respect the requirements of steady state operation. The full system including data acquisition and control system has been successfully tested in the vacuum vessel, including on-line visualization and data storage of the four cameras equipping the ECRH equatorial launchers of W7-X.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Managing Low-Level Waste at Dounreay - 16269

Dounreay Site Restoration Limited (DSRL) is the site licence company responsible for the clean-up and demolition of Britain's former centre of fast reactor research and development. The Dounreay site requires facilities to dispose of up to 175,000 cubic metres of low level waste (LLW) that has been and will continue to be generated during the decommissioning and restoration of the site. In May 2014, construction of two new vaults for the disposal of LLW at Dounreay was completed, including the necessary roads, infrastructures and services, followed by an encapsulation plant in September 2014. The vaults are located immediately to the northeast of the Dounreay licensed site, on NDA-owned land. The facilities are for disposal of the solid LLW generated at Dounreay and the adjacent Vulcan site only. In 2004, following consultation with stakeholders and members of the public, Dounreay issued the 'Best Practicable Environmental Option (BPEO) Report' on the management of Dounreay LLW. This report assessed potential management options for LLW against a range of criteria, including technical, environmental, cost, health and safety issues. The study was conducted in line with best practice and involved consultation with a range of people, including the local community and organisations with an interest in radioactive waste management. The recommendations and conclusions from the study provided the basis for the 'Dounreay Solid LLW Overall Strategy', which was published in March 2005. A fundamental component of this strategy was the development of new below-ground disposal vaults for LLW at Dounreay. Siting the vaults on land at Dounreay avoids any need to transport the LLW away from Dounreay on public roads. Disposal at Dounreay therefore satisfies the proximity principle of managing the waste at source. Disposal at Dounreay is also consistent with UK Government Policy on LLW management, the Scottish Government's Radioactive Waste Management Policy and the Nuclear Decommissioning Authority's (NDA's) strategy on management of LLW from the UK nuclear industry. A planning application was initially lodged with the Highland Council in June 2006. The period for the determination of this application was extended to allow the Scottish Environment Protection Agency (SEPA) sufficient time to assess fully the supporting Environmental Safety Case (ESC). The planning application was re-activated in May 2008, and planning permission was granted by Highland Council in April 2009. The planning permission included 26 conditions on DSRL, covering a wide range of environmental issues such as construction noise/dust, traffic, visual impact and also a condition to develop a community fund aimed at socio-economic development of the area around the Dounreay site. After undertaking the necessary detailed design work, construction of the phase one vaults commenced in November 2011 by principal contractor, Graham Construction. Work was undertaken on both vaults simultaneously, excavating around 243,000 m{sup 3} of rock. When excavation was complete, steel reinforcement was placed and concrete poured to construct the floor slabs. This was followed by the construction of the reinforced walls and then the installation of the steel support structure and materials that form the roof. Mechanical and electrical installation then followed, in parallel with the construction of the vault apron, ramps and access roads. A pumping system and control building was also constructed to remove groundwater from around the vaults to allow the vaults to be kept dry while they are being filled with waste. A layer of excavated material, approximately 3 m thick, was placed across the existing ground surface between the vaults and the coast, to ensure the water table lies well below the new ground surface after closure of the vaults, and that any future trace contaminated groundwater flows out to the sea rather than to the soil zone. This layer is referred to in project documents as the 'enhanced geosphere'. After disposals are completed and the vaults are closed, this layer will be joined to the capping over the vaults so that the ensemble merges visually with the surrounding landscape. The original vegetation and soil mix will be returned as far as is practicable. An encapsulation plant has been constructed to fill the LLW containers with grout prior to disposal in the vault, similar to the process used at the national Low-Level Waste Repository facility (LLWR), near Drigg in Cumbria. The plant has the capacity to grout up to four containers per day. The grout fills voids in the container and helps provide chemical conditions in the vault that limit the release of radionuclides in the far future, after the vault has been penetrated by groundwater. On April 24 2015, active commissioning began at the Encapsulation Plant and LLW Vaults. Half-height ISO containers packed with low level waste are currently being filled with grout and disposed of in the LLW Vault. Also packaged Demolition Low Level Waste (DLLW) is being processed and disposed of in the Demolition Low Level Waste Vault. To date over 2500 packages of DLLW and 70 containers LLW have been disposed of. Completion of construction and the start of operating the Phase One vaults and encapsulation plant are fundamental to the successful and efficient decommissioning of the Dounreay site, upon which many millions of pounds of investment and hundreds of jobs rely.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

In Operando Visualization of the Electrochemical Formation of Liquid Polybromide Microdroplets

Zinc–bromine flow batteries are promising for stationary energy storage, and bromine-complexing agents have been used to form phase-separated liquid polybromide products. However, an understanding of the dynamics of polybromide nucleation is limited due to the beam sensitivity and complexity of polybromides. Here we report an in operando platform composed of dark-field light microscopy and a transparent electrochemical cell to reveal the dynamics of polybromide formation in their native environment. Using our platform, we confirm and reveal the liquid nature, chemical composition, pinning effect (strong interaction with Pt), residual effect (residual charge products on the surface), self-discharging, and over-oxidation of the polybromide products. Overall, the results provide insights into the role of complexing agents and guide the future design of zinc–bromine flow batteries. Furthermore, our in operando platform can potentially be used to study sensitive species and phases in other electrochemical reactions.

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

Using operando techniques to understand and design high performance and stable alkaline membrane fuel cells

There is a need to understand the water dynamics of alkaline membrane fuel cells under various operating conditions to create electrodes that enable high performance and stable, long-term operation. Here we show, via operando neutron imaging and operando micro X-ray computed tomography, visualizations of the spatial and temporal distribution of liquid water in operating cells. We provide direct evidence for liquid water accumulation at the anode, which causes severe ionomer swelling and performance loss, as well as cell dryout from undesirably low water content in the cathode. We observe that the operating conditions leading to the highest power density during polarization are not generally the conditions that allow for long-term stable operation. This observation leads to new catalyst layer designs and gas diffusion layers. This study reports alkaline membrane fuel cells that can be operated continuously for over 1000 h at 600 mA cm -2 with voltage decay rate of only 32-μV h -1 – the best-reported durability to date.

25 ENERGY STORAGE↗
DOE OSTI2017

Comparing Submillimeter Polarized Emission with Near-infrared Polarization of Background Stars for the Vela C Molecular Cloud

We present a large-scale combination of near-infrared (near-IR) interstellar polarization data from background starlight with polarized emission data at submillimeter wavelengths for the Vela C molecular cloud. The near-IR data consist of more than 6700 detections probing a range of visual extinctions between 2 and 20 mag in and around the cloud. The submillimeter data were collected in Antarctica by the Balloon-borne Large Aperture Submillimeter Telescope for Polarimetry. This is the first direct combination of near-IR and submillimeter polarization data for a molecular cloud aimed at measuring the “polarization efficiency ratio” (R{sub eff}), a quantity that is expected to depend only on grain-intrinsic physical properties. It is defined as p{sub 500}/(p{sub I}/τ{sub V}), where p {sub 500} and p {sub I} are polarization fractions at 500 μm and the I band, respectively, and τ{sub V} is the optical depth. To ensure that the same column density of material is producing both polarization from emission and from extinction, we conducted a careful selection of near-background stars using 2MASS, Herschel, and Planck data. This selection excludes objects contaminated by the Galactic diffuse background material as well as objects located in the foreground. Accounting for statistical and systematic uncertainties, we estimate an average R{sub eff} value of 2.4 ± 0.8, which can be used to test the predictions of dust grain models designed for molecular clouds when such predictions become available. The ratio R{sub eff} appears to be relatively flat as a function of the cloud depth for the range of visual extinctions probed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Speeding-up fuzzing through directional seeds

Abstract Fuzzing is an automated process for discovering inputs in a program that may trigger unexpected behavior. Today, fuzzing has become a standard practice for the discovery of bugs and security vulnerabilities. However, the main issue with such practices is that the exploration of the input space of programs can often be prohibitively expensive. Therefore, several alternative fuzzing strategies have been introduced during the last few years. Some fuzzing techniques rely on human expertise to provide a plausible set of initial input examples, namely, seeds. However, the process of handcrafting seeds for fuzzing purposes often becomes strenuous for humans as it requires a deeper understanding of the Program-Under-Test (PUT). Also, the use of known inputs to programs often does not trigger vulnerable program behavior or may not reach potentially vulnerable code locations. To address those issues, we propose a seed generation framework that enables Human-In-The-Loop (HITL) directed fuzzing where the human assumes a more active role in the creation of seeds that can penetrate and assess desired locations of the PUT. Our proposed framework uses Symbolic Execution (SE) to generate seeds that exercise paths to target program locations. Moreover, our framework enables the visualization of the explored execution paths in the binary of the PUT for the generated seeds. We evaluated our approach on a set of 12 carefully designed C programs with diverse characteristics that mimic real-world programs. The experimental results show the effectiveness of the proposed approach in improving the performance of standard fuzzing tools such as the American Fuzzy Lop ("Image missing" <#comment/> ). Specifically, our solution can generate seeds that substantially enhance the performance of the fuzzer, achieving speedups ranging from $$1.46\times $$ 1.46 × to $$68.53\times $$ 68.53 × for branch conditions, $$1.39\times $$ 1.39 × to $$254.62\times $$ 254.62 × for branch depths, $$14,879.59\times $$ 14 , 879.59 × to $$30,295.88\times $$ 30 , 295.88 × for branch widths over traditional seeds. Additionally, the speedup increases with the number of target function ranging from $$12,260\times $$ 12 , 260 × to $$22,856.07\times $$ 22 , 856.07 × over traditional seeds while only requiring less than 15 seconds on average for the seed generation step.

97 MATHEMATICS AND COMPUTING↗