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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Adaptive learning-driven high-throughput synthesis of oxygen reduction reaction Fe–N–C electrocatalysts

Reducing human reliance on inefficient energy systems and fossil fuels has become more urgent due to the consequences of global climate change. However, traditional trial-and-error approaches have hampered our ability to accelerate the discovery and implementation of functional materials for efficient energy conversion devices, such as polymer electrolyte fuel cells (PEFCs). To address this, we develop an adaptive learning framework that integrates machine learning and state-of-the-art capabilities in high-throughput synthesis to achieve expedited optimization of iron-nitrogen-carbon PEFC oxygen reduction reaction (ORR) electrocatalysts. We use statistical inference, uncertainty quantification, and global optimization to build a computational design-of-experiment tool that identifies the optimum compositions to be investigated next to reduce the demands placed on experimental materials discovery. We benchmark the ability of the proposed strategy to discover optimum catalyst synthesis conditions in a six-dimensional search space when starting with a thirty-six-sample database. By following the adaptive learning strategy, we synthesize fourteen new catalysts from approximately ten billion unique compositions and discover four catalysts that outperform all original samples. The best machine learning-optimized catalyst is 33% more active than the highest-performing one in the initial database, showing an ORR activity seven times larger than those typically reported for the same class of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Toward digital design at the exascale: An overview of project ICECap

High performance computing has entered the Exascale Age. Capable of performing over 1018 floating point operations per second, exascale computers, such as El Capitan, the National Nuclear Security Administration's first, have the potential to revolutionize the detailed in-depth study of highly complex science and engineering systems. However, in addition to these kind of whole machine “hero” simulations, exascale systems could also enable new paradigms in digital design by making petascale hero runs routine. Currently, untenable problems in complex system design, optimization, model exploration, and scientific discovery could all become possible. Motivated by the challenge of uncovering the next generation of robust high-yield inertial confinement fusion (ICF) designs, project ICECap (Inertial Confinement on El Capitan) attempts to integrate multiple advances in machine learning (ML), scientific workflows, high performance computing, GPU-acceleration, and numerical optimization to prototype such a future. Built on a general framework, ICECap is exploring how these technologies could broadly accelerate scientific discovery on El Capitan. In addition to our requirements, system-level design, and challenges, we describe some of the key technologies in ICECap, including ML replacements for multiphysics packages, tools for human-machine teaming, and algorithms for multifidelity design optimization under uncertainty. As a test of our prototype pre-El Capitan system, we advance the state-of-the art for ICF hohlraum design by demonstrating the optimization of a 17-parameter National Ignition Facility experiment and show that our ML-assisted workflow makes design choices that are consistent with physics intuition, but in an automated, efficient, and mathematically rigorous fashion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Inverse Methods - Users Manual 5.6

The inverse methods team provides a set of tools for solving inverse problems in structural dynamics and thermal physics, and also sensor placement optimization via Optimal Experimental Design (OED). These methods are used for designing experiments, model calibration, and verfication/validation analysis of weapons systems. This document provides a user's guide to the input for the three apps that are supported for these methods. Details of input specifications, output options, and optimization parameters are included.

42 ENGINEERING↗
DOE OSTI2022

Inverse Methods - Users Manual 5.8

The inverse methods team provides a set of tools for solving inverse problems in structural dynamics and thermal physics, and also sensor placement optimization via Optimal Experimental Design (OED). These methods are used for designing experiments, model calibration, and verification/validation analysis of weapons systems. This document provides a user’s guide to the input for the three apps that are supported for these methods. Details of input specifications, output options, and optimization parameters are included.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Creation of a High-Yield AAV Vector Production Platform in Suspension Cells Using a Design-of-Experiment Approach

Recombinant adeno-associated virus (rAAV) vectors are a leading gene delivery platform, but vector manufacturing remains a challenge. New methods are needed to increase rAAV yields and reduce costs. Past efforts to improve rAAV production have focused on optimizing a single variable at a time, but this approach does not account for the interactions of multiple factors that contribute to vector generation. Here, we utilized a design-of-experiment (DOE) methodology to optimize rAAV production in a HEK293T suspension cell system. We simultaneously varied the transgene, packaging, and helper plasmid ratios, the total DNA concentration, and the cell density to systematically evaluate the impact of each variable across 52 conditions. The results revealed a unique set of parameters with a lower concentration of transgene plasmid, a higher concentration of packaging plasmid, and a higher cell density than previously described protocols. Using this DOE-optimized protocol, we achieved unpurified yields approaching 3 × 10 14 viral genomes (VGs)/L of cell culture. Additionally, we incorporated polyethylene glycol (PEG)-based virus precipitation, pH-mediated protein removal, and affinity chromatography to our downstream processing, enabling average purified yields of >1 × 10 14 VGs/L for rAAV-EGFPs across 13 serotypes and capsid variants.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Numerical Optimization of Spray-Guided Spark Assistance for Cold Idle Operation in a Heavy-Duty Gasoline Compression Ignition Engine

This article describes the results of a response surface model (RSM)-based numerical optimization campaign for spray-guided spark assistance at cold operations in a heavy-duty gasoline compression ignition (GCI) engine. On the basis of an earlier work on spark-assisted GCI cold combustion, a space-filling design of experiments (DoE) method was first undertaken to investigate a multitude of hardware design variables and engine operating parameters. The main design variables included the number of injector nozzles, fuel split quantities and injection timings, and spark timing. The objective variables were engine combustion efficiency (ŋ c ), maximum pressure rise rate (MPRR), and engine-out nitrogen oxide (NO x ) emissions. A total of 150 design candidates were automatically generated using the Sobol sequence method provided by the commercial software package, CAESES. Then, closed-cycle computational fluid dynamic (CFD) spark-assisted GCI simulations under cold idling operations were performed. The outcomes from the CFD-DoE design campaign were utilized to construct high-fidelity RSMs that allowed for further design optimization of the spark plug- and fuel injector-related design variables, along with fuel injection strategy parameters. A merit function with respect to objective variables was formulated with an appropriate weight assignment on each objective variable. Finally, the best design candidate was identified from the RSM-based optimization process and further validated in the CFD analysis. The best design candidate showed the potential to significantly improve combustion efficiency (ŋ c > 90%) over the baseline at cold idle while satisfying MPRR and NOx emissions constraints (MPRR < 5 bar/CAD and NO x < 4.5 g/kWh).

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2026

Bent Crystal Channeling for Optimized Beam Shadowing and Proton Extraction at Mu2e

The Mu2e experiment is designed to investigate the CLFV through the observation of a neutrinoless muon-to-electron conversion in the field of an Al nucleus. The observation of such a process would be clear evidence of physics beyond the standard model. Due to the rarity of this process, a cutting-edge, intense muon beam is required to achieve an improvement of the current single-event sensitivity by 4 orders of magnitude. To achieve this goal, a primary proton beam with 8 GeV is extracted from the Fermilab Delivery Ring using the slow resonant extraction technique. Mu2e requires ~3.6x10$^{20}$ protons-on-target to meet its goal; hence, it is crucial to minimize the extraction losses. An important source of such losses are the particles impacting on the electrostatic septum blade. A very promising solution to the problem lies in the beam shadowing scheme tested at CERN SPS. In this approach, a bent crystal is strategically placed upstream of the septum, deflecting particles from the blade at a precise angle via the phenomenon of channeling. As a result, a zone with reduced particle flux is created downstream of the crystal, safeguarding the septum anode by minimizing interactions with the beam. This work explores the optimization of beam shadowing design and the process in the manufacturing and characterization of the bent crystal sample. It emphasizes the promising role of channeling in bent crystals, and it underscores the significant potential of channeling in bent crystals to assist the Mu2e experiment.

Fedeli, Pierluigi [Ferrara U.; INFN, Ferrara] (ORC↗
DOE OSTI2024

Bayesian batch optimization for molybdenum versus tungsten inertial confinement fusion double shell target design

Access to reliable, clean energy sources is a major concern for national security. Much research is focused on the “grand challenge” of producing energy via controlled fusion reactions in a laboratory setting. For fusion experiments, specifically inertial confinement fusion (ICF), to produce sufficient energy, the fusion reactions in the ICF fuel need to become self-sustaining and burn deuterium-tritium (DT) fuel efficiently. The recent record-breaking NIF ignition shot was able to achieve this goal as well as produce more energy than used to drive the experiment. This achievement brings self-sustaining fusion-based power systems closer than ever before, capable of providing humans with access to secure, renewable energy. In order to further progress toward the actualization of such power systems, more ICF experiments need to be conducted at large laser facilities such as the United States's National Ignition Facility (NIF) or France's Laser Mega-Joule. The high cost per shot and limited number of shots that are possible per year make it prohibitive to perform large numbers of experiments. As such, experimental design relies heavily on complex predictive physics simulations for high-fidelity “preshot” analysis. These multidimensional, multi-physics, high-fidelity simulations have to account for a variety of input parameters as well as modeling the extreme conditions (pressures and densities) present at ignition. Such simulations (especially in 3D) can become computationally prohibitive to turn around for each ICF experiment. In this work, we explore using Bayesian optimization with Gaussian processes (GPs) to find optimal designs for ICF double shell targets, while keeping computational costs to manageable levels. These double shell targets have an inner shell that grades from beryllium on the outer surface to the higher Z material molybdenum, as opposed to the nominally used tungsten, on the inside in order to trade off between the high performance associated with high density inner shells and capsule stability. We describe our results for “capsule-only” xRAGE simulations to study the physics between different capsule designs, inner shell materials, and potential for future experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

5G Enabled Energy Innovation: Advanced Wireless Networks for Science (Workshop Report)

Rapidly expanding, new telecommunications infrastructure based on 5G technologies will disrupt and transform how we design, build, operate, and optimize scientific infrastructure and the experiments and services enabled by that infrastructure, from continental-scale sensor networks to centralized scientific user facilities, from intelligent Internet of Things devices to supercomputers. Concurrently, 5G will introduce, or exacerbate, challenges related to protecting infrastructure and associated scientific data as well as to fully leveraging opportunities related to expanded infrastructure scale and complexity. The U.S. Department of Energy (DOE) Office of Science operates scientific infrastructure, supporting some of the nation’s most advanced intellectual discoveries, spanning the country and including 30 world-class user facilities from supercomputers to accelerators. Along with field experiments and remote observatories, every aspect of DOE’s scientific enterprise will be affected by 5G, which amounts to a complete renovation of the underpinnings of the nation’s information infrastructure. In this report we explore the scientific opportunities and new research challenges associated with 5G, ranging from scalability to heterogeneity to cybersecurity. The rapid commercial deployment of 5G opens the opportunity to rethink and reinvent DOE’s scientific infrastructure and experimentation, from intelligent sensor networks at unprecedented scales to a digital continuum of cyberinfrastructure spanning low-power sensors, high-performance computing embedded within and at the edge of the network, and DOE’s large-scale user instrument and computing facilities. New programming paradigms, workflow and data frameworks, and AI-based system design, operation, and autonomous adaptation and optimization will be necessary in order to exploit these new opportunities. Field deployments and centralized scientific instruments can also be revolutionized, moving (without traditional performance penalties) from wired to wireless connectivity for data and control systems, improving flexibility, and opening new sensing modalities, including the use of the 5G electromagnetic spectrum itself as an environmental probe. For DOE science, in contrast to commercial 5G applications and settings, devices will be deployed in extreme environments such as cryogenically cooled instrument control systems and in remote settings with harsh conditions, requiring the design of new materials for RF communication and edge processing to operate in these regimes. Concurrently, 5G infrastructure comprises both hardware and sophisticated software systems - currently closed and proprietary. The cybersecurity challenges to 5G-empowered reinvention mirror the complexity and variety of new 5G features, from virtualization to private network slices to ubiquitous access. Research is also needed in order to accelerate the development of secure and open 5G software infrastructure, reducing reliance on hardware and software produced outside the United States and providing the transparency and rigorous evaluation and testing afforded through open software. Twelve broad research thrusts are laid out in four chapters, with a companion fifth chapter (and three additional research thrusts) underscoring the needs and opportunities for an aggressive testbed program co-designed by networking experts and scientists involved in the 15 research thrusts. The urgency of undertaking this research is fueled by a global, accelerating deployment of new telecommunications infrastructure that is designed for entertainment and commercial applications - barely scratching the surface of what 5G can do to extend U.S. leadership in scientific discovery.

42 ENGINEERING↗
DOE OSTI2022

Design of detectors at the electron ion collider with artificial intelligence

Abstract Artificial Intelligence (AI) for design is a relatively new but active area of research across many disciplines. Surprisingly when it comes to designing detectors with AI this is an area at its infancy. The electron ion collider is the ultimate machine to study the strong force. The EIC is a large-scale experiment with an integrated detector that extends for about ±35 meters to include the central, far-forward, and far-backward regions. The design of the central detector is made by multiple sub-detectors, each in principle characterized by a multidimensional design space and multiple design criteria also called objectives. Simulations with Geant4 are typically compute intensive, and the optimization of the detector design may include non-differentiable terms as well as noisy objectives. In this context, AI can offer state of the art solutions to solve complex combinatorial problems in an efficient way. In particular, one of the proto-collaborations, ECCE, has explored during the detector proposal the possibility of using multi-objective optimization to design the tracking system of the EIC detector. This document provides an overview of these techniques and recent progress made during the EIC detector proposal. Future high energy nuclear physics experiments can leverage AI-based strategies to design more efficient detectors by optimizing their performance driven by physics criteria and minimizing costs for their realization.

Instruments & Instrumentation↗
DOE OSTI2023

Design Space Exploration for Novel Reduced-Vortex Turbine Rotors Using Free Vortex Wake Methods

In this work, we explore the use of mid-fidelity free vortex wake (FVW) tools, namely NREL's cOnvecting LAgrangian Filaments (OLAF) tool, to design and analyze wind turbine rotor blades. The goal of the exercise is to determine whether designs exist that out-perform traditional blade designs, which are optimized using the Blade-Element Momentum (BEM) method. We find that using design of experiments to generate simple modifications of the blade tip, OLAF predicts higher performance in terms of power coefficient for redesigned blades that are non-optimal according to BEM. We then use optimization methods with OLAF in the loop to attempt to automatically find OLAF-optimal designs. We analyze the results of these optimizations, demonstrating that some roadblocks exist before OLAF and FVW tools can be used to automatically find FVW-optimal blade designs that might exceed the performance of BEM-optimal blade designs.

blade design↗
DOE OSTI2021

Ion temperature measurements from tomographic reconstruction of Doppler spectra in the presence of multi-component flow in two dimensions

A new ion Doppler diagnostic has been constructed to measure ion temperature profiles in the presence of multi-component flow during magnetic reconnection experiments. The inversion technique and diagnostic setup are applicable to axisymmetric plasmas with two-component flow across the measurement cross section, which occurs during magnetic reconnection. The particular design discussed here is optimized for operation on the Magnetic Reconnection eXperiment (MRX) at Princeton Plasma Physics Laboratory. To prove the viability of this diagnostic for MRX and the future Facility for Laboratory Reconnection Experiments, measurements have been taken and ion temperature and perpendicular flow profiles have been obtained. The radial velocity on MRX does not contribute to the Doppler shift of the measured spectra but does contribute to the broadening of the spectra, while toroidal flow contributes to both. It is shown that neglecting the radial velocity for vR = 20 km/s leads to an error in the ion temperature inversion of 20%. Results from MRX discharges are shown, and the impact of radial velocity on ion temperature inversions is discussed.

Goodman, A. (ORCID:0000000336396572)↗
DOE OSTI2024

Measure this, not that: Optimizing the cost and model-based information content of measurements

Model-based design of experiments (MBDoE) is a powerful framework for selecting and calibrating science-based mathematical models from data. Here, this work extends popular MBDoE workflows by proposing a convex mixed integer (non)linear programming (MINLP) to optimize the selection of measurements. The solver MindtPy is modified to support calculating the D-optimality objective and its gradient via an external package, scipy, using the grey-box module in Pyomo. The new approach is demonstrated in two case studies: estimating highly correlated kinetics from a batch reactor and estimating transport parameters in a large-scale rotary packed bed for CO 2 capture. Both case studies show how examining the Pareto optimal trade-offs between information content measured by A- and D-optimality versus measurement budget offers practical guidance for selecting measurements for scientific experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Materials Design using an Active Subspace-based Batch Bayesian Optimization Approach

Integrated computational materials engineering (ICME) calls for integrating simulation tools and/or experiments to develop new materials and materials systems. However, implementation of ICME approaches is challenging mainly due to the considerable computational expense of such frameworks and large dimensionality of the design space. Addressing these challenges is thus critical to the success of ICME initiatives. We present here a specific Bayesian optimization framework designed to address these two challenges. In particular, we propose an active subspace batch Bayesian optimization framework. The framework makes use of dimension reduction via the active subspace method and makes use of the ability to query in parallel via the batch Bayesian optimization approach. Here, the integration of these techniques leads to significant efficiency improvements while maintaining accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Heat Exchanger Design Optimization for Mitigation of Diesel Engine Exhaust Fouling

Abstract The design optimization of a diesel exhaust-coupled heat and mass exchanger that drives a 2.71 kW cooling capacity absorption heat pump is presented in this study. Fouling layer thermal resistance and pressure drops from single-tube experiments are used to develop a thermodynamic, heat transfer, and pressure drop model for the exhaust-coupled desorber. A parametric study is performed to select a desorber design that meets system performance while minimizing footprint. Experimental heat duties and pressure drops are within 10% and 3%, respectively, of the model predictions. Thus, large data sets from single-tube experiments with representative geometries are successful in accounting for fouling effects at the component level. Desorber design optimization based on this approach ensures continued heat pump performance after fouling. This study, along with the single-tube experiments, presents a systematic approach to design exhaust-coupled heat exchangers while considering the effects of fouling. These results are applicable for a wide range of waste-heat recovery applications, and this method can be extended to different geometries and operating conditions.

Energy & Fuels↗
DOE OSTI2022

Spaced Orthocyclic Winding Pattern for Improved Die Compressed Coils

Winding fill, coil fill, or packing factor, is critical to the performance of many types of electromagnetic devices from electric machines to actuators, transformers, inductors, etc. One technique to increase the packing of conductors in the winding area is to compress round magnet wire conductors in a die, so that they deform and air voids between coil turns are removed. The winding layout of the coil turns on a bobbin before compression has a direct impact on the achievable coil fill and the damage to the coil insulation or conductors after compression. It is thought that winding the turns in an orthocyclic pattern on the bobbin before compression would minimize damage to the turns. This however causes turns to displace during the winding compression process. A new pre-compression winding pattern is proposed, a spaced orthocyclic winding, to minimize turn displacement and damage. A design of experiments study has been carried out to optimize this winding method and to compare it to the traditional orthocyclic winding.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Thermopile Energy Harvesting for Subsurface Wellbore Sensors (Final Report)

Robust in situ power harvesting underlies all efforts to enable downhole autonomous sensors for real-time and long-term monitoring of CO 2 plume movement and permeance, wellbore health, and induced seismicity. This project evaluated the potential use of downhole thermopile arrays, known as thermoelectric generators (TEGs), as power sources to charge sensors for in situ real-time, long-term data capture and transmission. Real-time downhole monitoring will enable “Big Data” techniques and machine learning, using massive amounts of continuous data from embedded sensors, to quantify short- and long-term stability and safety of enhanced oil recovery and/or commercial-scale geologic CO 2 storage. This project evaluated possible placement of the TEGs at two different wellbore locations: on the outside of the casing; or on the production tubing. TEGs convert heat flux to electrical power, and in the borehole environment, would convert heat flux into or out of the borehole into power for downhole sensors. Such heat flux would be driven by pumping of cold or hot fluids into the borehole—for instance, injecting supercritical CO 2 —creating a thermal pulse that could power the downhole sensors. Hence, wireless power generation could be accomplished with in situ TEG energy harvesting. This final report summarizes the project’s efforts that accomplished the creation of a fully operational thermopile field unit, including selection of materials, laboratory benchtop experiments and thermal-hydrologic modeling for design and optimization of the field-scale power generation test unit. Finally, the report describes the field unit that has been built and presents results of performance and survivability testing. The performance and survivability testing evaluated the following: 1) downhole power generation in response to a thermal gradient produced by pumping a heated fluid down a borehole and through the field unit; and 2) component survivability and operation at elevated temperature and pressure conditions representative of field conditions. The performance and survivability testing show that TEG arrays are viable for generating ample energy to power downhole sensors, although it is important to note that developing or connecting to sensors was beyond the scope of this project. This project’s accomplishments thus traversed from a low Technical Readiness Level (TRL) on fundamental concepts of the application and modeling to TRL-5 via testing of the fully integrated field unit for power generation in relevant environments. A fully issued United States Patent covers the wellbore power harvesting technology and applications developed by this project.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Synthesizing, Compounding, and Characterizing a Heat Labile Polyurethane Foam

ABSTRACT A need exists for a packaging foam material that can be converted from solid to gaseous degradation products at reasonably low energy levels or temperatures, such as 100O C. This paper will primarily discuss the approaches currently being used to synthesize and characterize such a material. These approaches include the incorporation of novel polyols such as azo containing diols, polycarbonate diols, and polypropylene carbonate polyols into polyurethane foams. Characterization methods include NMR, FTIR, TGA, finite element analysis, impact strength, and others. This project will be funded for a duration of three years. Year 1 focused on developing the proposed test methods and producing an initial rigid polyurethane foam. Year 2 focuses on refining the materials and test methods. If appropriate, design of experiment (doe) techniques will be used to optimize components, component levels, density and other variables to attain required final material properties (TGA weight loss, impact strength, etc.). Year 3 focuses on scaling up to larger engineering quantities. The application for this material is in load securement for transportation of low level radioactive waste materials within the US Department of Energy (DOE) complex. Foam in place process equipment and operators will be shielded using this novel method over current practice. Current practice can involve time consuming methods of load securement in low level radiation environments. This new technique would eliminate exposure time securing the load and greatly improve the As Low As Reasonably Attainable (ALARA) conditions. The objective is to progress to higher Technical Readiness Levels (TRL) and larger pilot scale quantities. This paper discusses methodologies and presents current results to date.

Kranjc, Mark D.↗