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Results for “optimal computational campaign”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Optimal decision-making in high-throughput virtual screening pipelines

Screening large pools of molecular candidates to identify those with specific design criteria or targeted properties is demanding in various science and engineering domains. While a high-throughput virtual screening (HTVS) pipeline can provide efficient means to achieving this goal, its design and operation often rely on experts' intuition, potentially resulting in suboptimal performance. In this paper, we fill this critical gap by presenting a systematic framework that can maximize the return on computational investment (ROCI) of such HTVS campaigns. Based on various scenarios, we empirically validate the proposed framework and demonstrate its potential to accelerate scientific discoveries through optimal computational campaigns, especially in the context of virtual screening.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Li-ion battery design through microstructural optimization using generative AI

Lithium-ion batteries are used across various applications, necessitating tailored cell designs to enhance performance. Optimizing electrode manufacturing parameters is a key route to achieving this, as these parameters directly influence the microstructure and performance of the cells. However, linking process parameters to performance is complex, and experimental or modeling campaigns are often slow and expensive. This study introduces a fast computational optimization framework for electrode manufacturing parameters. A generative model, trained on a small dataset of microstructural images associated with different manufacturing parameters, efficiently generates representative microstructures for new parameters. This model is integrated into a Bayesian optimization loop that includes microstructure generation, characterization, and simulation, aiming to find optimal manufacturing parameters for a particular application. Significant improvement in the energy density of a 4680 cell is achieved through bespoke cell design, highlighting the importance of cell-scale normalization. The framework’s modularity allows its application to various advanced materials manufacturing scenarios.

batteries↗
DOE OSTI2024

Practical and Optimal Sequential Bayesian Experimental Design for Complex Systems Incorporating Human Experimenter Preferences (Final Scientific/Technical Report)

Experiments are indispensable for developing models of complex systems. Carefully designed experiments can provide substantial savings for these expensive data-acquisition opportunities. However, designs based on heuristics are often suboptimal for systems with multiphysics, nonlinear dynamics, and uncertain and noisy environments. Optimal experimental design, while leveraging predictive models, seeks to systematically quantify and maximize the value of experiments. In this project, we focused on the design of multiple experiments, where current approaches are largely suboptimal: batch-design does not adapt to new data acquired during the experiment campaign (no feedback), and greedy/myopic design ignores future dynamics and consequences (no lookahead). We developed the mathematical framework and computational methods for sequential optimal experimental design (sOED) for complex systems. We enabled tractable model-based sOED in a rigorous manner through novel algorithms based on reinforcement learning, and investigated the effects of human experimenters on the design process. Our methods are fully Bayesian, able to quantify and update uncertainty in a principled manner. The traits aimed by our approach—mathematical rigor and optimality, human effects and uncertainty quantification, computational practicality—are crucial for elevating the standards of artificial intelligence (AI) to support decision-making in scientific domains, and contribute toward trust and realistic adoption of AI in experimental design practice.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

PRIMO - The P&A Project Optimizer

In support of the Methane Emissions Reduction Program (MERP) and under the National Methane Emissions Reduction Initiative (NEMRI), the National Energy Technology Laboratory (NETL) and NETL site support contractors are developing and releasing an open-source decision-support tool (“PRIMO”) to help organizations determine which marginal conventional wells (MCWs) or other low-producing wells make the best candidates for plugging utilizing MERP funds, while also optimizing subsequent plugging and abandonment (P&A) campaigns for both program impact and efficiency. The framework—which is fully customizable—provides three main capabilities: 1. Ranking candidate wells (based on user preferences) 2. Identifying high-impact, high-efficiency P&A project candidates (with transparently computed scores for relevant metrics) 3. Comparing competing P&A projects quantitatively (through transparently computed project impact and efficiency scores) As such, PRIMO is a versatile, fully customizable tool that is meant to support organizations in making data-based, transparent, and defensible well selection and P&A project design decisions. For questions, comments or feedback, please contact primo@netl.doe.gov.

MERP↗
DOE OSTI2026

Blueprint for DOE Quantum Supercomputing: Ensuring U.S. Leadership in the Quantum Decade

Quantum computing stands at the threshold of a transformative decade, where the field will evolve from small-scale demonstrations toward practical scientific computing at scale. This Blueprint identifies fault-tolerant quantum computers (FTQCs) as a viable, scalable, and broadly applicable path to achieving “quantum scientific utility,” defined as solving scientifically valuable problems beyond the reach of conventional, classical computers. This capability is expected to show scientific demonstrations in the late 2020s and to mature in the early-to-mid 2030s. This Blueprint outlines a strategy to prepare the U.S. Department of Energy (DOE) for FTQCs and their integration into the U.S. national scientific computing infrastructure. Its purpose is to identify the steps, milestones, and research directions necessary for DOE to enable initial deployment of FTQCs in 2028 as a scientific tool for the nation and mature this capability into the 2030s. DOE has a long history of supporting quantum information science and technology, contributing significantly to research advancements, training a quantum-ready workforce, and providing access to early small-scale quantum hardware. Given recent demonstrations of logical operations on error-corrected logical qubits and the advancement of commercial hardware roadmaps, DOE should begin preparations for large-scale, fault-tolerant quantum computing deployment for DOE science missions. This Blueprint proposes that DOE focus on (1) deploying first-generation scientifically relevant quantum computers with at least 100 logical qubits and performing at least 10,000 to 100,000 hard logical operations in scientifically relevant calculations; (2) developing essential FTQC programming competencies, system software, and facility readiness; and (3) investing in cutting edge focused R&D that fosters breakthroughs in scientific applications, algorithms, and logical architectures needed to accelerate the advent of scientific utility. This effort will position DOE to transition to larger systems: production-scale quantum computers that comprise 1,000 to 10,000 logical qubits, perform 1 to 10 billion hard logical operations, and execute scientifically useful computations at scale. Achieving these goals will require DOE facilities to evolve with urgency to support scientific campaigns that integrate quantum and classical computing resources into efficient workflows, novel software and firmware environments for compiling and routing quantum programs on FTQC machines, and suitable infrastructure for quantum hardware. It will also require further development and optimization of scientific applications from the fields of materials science, quantum chemistry, and high-energy and nuclear physics. The Blueprint calls for transformative R&D and collective action to accelerate the advent of scientific quantum utility and bring it within reach by 2028.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Discovery of hydrogen storage molecules using large language models and machine learning

Accelerating the discovery of new molecules with targeted properties is a central challenge in molecular design. In this contribution, we present an AI-driven molecular discovery framework that integrates Large Language Models (LLMs) for generative molecular design with Machine Learning (ML)-based screening to identify novel Liquid Organic Hydrogen Carrier (LOHC) candidates. Using the developed framework, LOHC molecules were systematically generated, evaluated, and refined iteratively, combining LLM-guided molecular generation and ML-predicted hydrogenation enthalpies (Δ H ), under physicochemical property constraints such as optimal melting points (MP), desired hydrogen storage capacity (wt% H 2 ), and synthetic accessibility (SA) scores. This approach enabled the discovery of 42 new LOHC candidates in two distinct campaigns, one seeded with experimentally known and another with previously computationally identified LOHCs, respectively. Although we began with different numbers of starting molecules (31 vs . 7 seed molecules), both runs yielded a comparable number of viable candidates, suggesting an influence of chemically intuitive seed molecule selection for success. Selected LOHC molecules, such as 3-methyl pyridine, 1-ethylnapthalene, 1,1-diphenylethane, and benzofuran, were experimentally tested and compared with benchmark LOHCs (toluene and 9-ethylcarbazole) for hydrogenation using a series of commercial supported metal catalysts. The order of conversion into fully hydrogenated products at 200 °C was 3-methyl pyridine (100%) > 9-ethyl carbazole (86.4%) > 2,3-benzofuran (74%) > 1,1-diphenylethane (66.9%) > 1-ethylnapthalene (66.7%) > toluene (57%), further validating the AI-guided molecular design. This study demonstrates promise of LLM-driven molecular design in conjunction with ML-based screening for accelerated discovery and design of molecules.

Harb, Hassan [Argonne National Laboratory (ANL), A↗
DOE OSTI2024

Augmenting a Simulation Campaign for Hybrid Computer Model and Field Data Experiments

The Kennedy and O’Hagan (KOH) calibration framework uses coupled Gaussian processes (GPs) to meta-model an expensive simulator (first GP), tune its “knobs” (calibration inputs) to best match observations from a real physical/field experiment and correct for any modeling bias (second GP) when predicting under new field conditions (design inputs). There are well-established methods for placement of design inputs for data-efficient planning of a simulation campaign in isolation, that is, without field data: space-filling, or via criterion like minimum integrated mean-squared prediction error (IMSPE). Analogues within the coupled GP KOH framework are mostly absent from the literature. Here, in this study, we derive a closed form IMSPE criterion for sequentially acquiring new simulator data for KOH. We illustrate how acquisitions space-fill in design space, but concentrate in calibration space. Closed form IMSPE precipitates a closed-form gradient for efficient numerical optimization. We demonstrate that our KOH-IMSPE strategy leads to a more efficient simulation campaign on benchmark problems, and conclude with a showcase on an application to equilibrium concentrations of rare earth elements for a liquid–liquid extraction reaction.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

OVERFLOW Analysis of Supersonic Retropropulsion Testing on a Blunt Mars Entry Vehicle Concept

Supersonic Retropropulsion (SRP) flow over a Hypersonic Inflatable Aerodynamic Decelerator (HIAD) blunt-body vehicle was simulated using the OVERFLOW Computational Fluid Dynamics (CFD) solver. Two nozzle configurations were tested (1E and 1F) as a subset of the seven total configurations in the Descent Systems Study (DSS) testing campaign. A generalized, Adaptive Mesh Refinement (AMR) shock capturing and plume refinement technique was developed and calibrated for producing automatic and optimized grid systems unique to any given testing condition. Simulations were subjected to successive levels of grid refinement in order to determine solution independence from grid resolution. OVERFLOW Reynolds Averaged Navier-Stokes (RANS) solutions produced realistic SRP flow phenomena, including Mach disk normal shocks contained in high-thrust plumes and bow shock triple-points. Solutions for the 1E nozzle configuration were steady. Conversely, a subset of the 1F test conditions were unsteady and exhibited periodic, non-sinsoidal expansions and contractions of the streamwise-oriented plume, resulting in unsteady aerodynamic loads on the vehicle.

Supersonic Retropropulsion↗
NASA NTRSDate not supplied

OVERFLOW Analysis of Supersonic Retropropulsion Testing on a Blunt Mars Entry Vehicle Concept

Supersonic retropropulsion (SRP) flow over a Hypersonic Inflatable Aerodynamic Decelerator (HIAD) blunt-body vehicle was simulated using the Overflow Computational Fluid Dynamics (CFD) solver. Two nozzle configurations were tested (1E and 1F) as a subset of the seven total configurations in the Descent System Study (DSS) testing campaign. A generalized, Adaptive Mesh Refinement (AMR) shock capturing and plume refinement technique was developed and calibrated for producing automatic and unique grid systems optimized for any given testing condition. Solution independence from grid resolution was determined by successively increasing grid refinement until asymptotic convergence of the mean aerodynamic loads was observed. Overflow Reynolds-averaged Navier-Stokes (RANS) solutions produced realistic SRP flow phenomena, including Mach disk normal shocks contained in high-thrust plumes and bow shock triple-points. Solutions for the 1E nozzle configuration were steady. Conversely, a subset of the 1F test conditions were unsteady and exhibited periodic, non-sinusoidal expansions and contractions of the streamwise-oriented plume, resulting in unsteady aerodynamic loads on the vehicle. Initial investigations into the effect of turbulence modeling fidelity demonstrated significant differences between the aerodynamic loads simulated with RANS and Detached Eddy Simulation (DES). Multiple flow mechanisms were identified as root causes of these differences, including bow shock shape augmentation and reduced entrainment due to reduced turbulence in the DES simulations. Initial comparisons of pitching moment control authority and aerodynamic drag performance between the tested nozzle configurations demonstrated that the 1E configuration may be more advantageous for the Mars Entry, Descent, and Landing (EDL) task.

Supersonic Retropropulsion↗
NASA NTRSDate not supplied

OVERFLOW Analysis of Supersonic Retropropulsion Testing on a Blunt Mars Entry Vehicle Concept

Supersonic retropropulsion (SRP) flow over a Hypersonic Inflatable Aerodynamic Decelerator (HIAD) blunt-body vehicle was simulated using the Overflow Computational Fluid Dynamics (CFD) solver. Two nozzle configurations were tested (1E and 1F) as a subset of the seven total configurations in the Descent System Study (DSS) testing campaign. A generalized, Adaptive Mesh Refinement (AMR) shock capturing and plume refinement technique was developed and calibrated for producing automatic and unique grid systems optimized for any given testing condition. Solution independence from grid resolution was determined by successively increasing grid refinement until asymptotic convergence of the mean aerodynamic loads was observed. Overflow Reynolds-averaged Navier-Stokes (RANS) solutions produced realistic SRP flow phenomena, including Mach disk normal shocks contained in high-thrust plumes and bow shock triple-points. Solutions for the 1E nozzle configuration were steady. Conversely, a subset of the 1F test conditions were unsteady and exhibited periodic, non-sinusoidal expansions and contractions of the streamwise-oriented plume, resulting in unsteady aerodynamic loads on the vehicle. Initial investigations into the effect of turbulence modeling fidelity demonstrated significant differences between the aerodynamic loads simulated with RANS and Detached Eddy Simulation (DES). Multiple flow mechanisms were identified as root causes of these differences, including bow shock shape augmentation and reduced entrainment due to reduced turbulence in the DES simulations. Initial comparisons of pitching moment control authority and aerodynamic drag performance between the tested nozzle configurations demonstrated that the 1E configuration may be more advantageous for the Mars Entry, Descent, and Landing (EDL) task.

Supersonic Retropropulsion↗
DOE OSTI2024

Effect of Si Content in Electrode and SiO2 Additions to the Slag during Electroslag Remelting

Evolution of Si concentration in 316 stainless steel electrodes was observed during a melting campaign consisting of recycling electroslag remelted (ESR) ingots to make new electrodes using vacuum induction melting (VIM). This campaign consisted of iterations of VIM + ESR operations to optimize melting parameters. The effect of Si content on the melt parameters and ingot quality was further evaluated and additions of SiO2 to the slag chemistry were studied using research-scale experiments, x-ray diffraction (XRF), combustion analysis, visual inspections, and computational tools. The Si concentration was found to decrease by approximately 600 ppm following ESR of 150 lb. research-scale electrodes. Eventually, this led to failure of the slag skin and direct ingot/crucible contact. Additions of SiO2 to the slag at levels matching the original calculated Si concentration in the electrode did not eliminate the slag skin failure and the current during steady state increased to maintain a constant melt rate. In this investigation, we propose a mechanism of slag skin failure consisting of local concentration of current density due to absence, or breakage, of the SiO2 layer around the molten metal drop during ESR. This theory was reinforced by additional experiments in which Nb was added to the electrode to change the structure of the oxide layer around the drops.

Jablonski, Paul↗
NASA NTRS2017

GTOC9: Methods and Results from the Jet Propulsion Laboratory Team

The removal of 123 pieces of debris from the Sunsynchronous LEO environment is accomplished by a 10-spacecraft campaign wherein the spacecraft, flying in succession over an 8-yr period, rendezvous with a series of the debris objects, delivering a de-orbit package at each one before moving on to the next object by means of impulsive manoeuvres. This was the GTOC9 problem, as posed by the European Space Agency. The methods used by the Jet Propulsion Laboratory team are described, along with the winning solution found by the team. Methods include branch-and-bound searches that exploit the natural nodal drift to compute long chains of rendezvous with debris objects, beam searches for synthesising campaigns, ant colony optimisation, and a genetic algorithm. Databases of transfers between all bodies on a fine time grid are made, containing an easyto- compute yet accurate estimate of the transfer V . Lastly, a final non-linear programming optimisation is performed to ensure the trajectories meet all the constraints and are locally optimal in initial mass.

Sims, Jon↗
DOE OSTI2026

Managing autonomous materials labs with multi-agent AI and its implications for the science of science

Self-driving lab systems (aka, autonomous experimentation) accelerate research - letting scientists learn faster, spend less resources, and fail smarter in well defined, narrow studies. The next-generation materials lab combines self-driving systems to tackle broader challenges - orchestrating complex research campaigns while optimizing lab resources. We propose that agent-based and agentic artificial intelligence will be an integral part of next-generation lab management and discuss potential implementation scenarios. Additionally, digital and physical sandboxes will allow scientists to evaluate diverse and dynamic research and lab management strategies. Beyond the immediate benefit to lab optimization, such sandboxes will enable realistic computational studies of the philosophy of science (i.e., science of science) to achieve higher level scientific efficiencies.

Computer science↗
DOE OSTI2023

Coupling multi-fidelity xRAGE with machine learning for graded inner shell design optimization in double shell capsules

Bayesian optimization has shown promise for the design optimization of inertial confinement fusion targets. Specifically, in Vazirani et al. [Phys. Plasmas 28 , 122709 (2021)], optimal designs for double shell capsules with graded inner shells were identified using one-dimensional xRAGE simulation yield calculations. While the machine learning models were able to accurately learn and predict one-dimensional simulation target performance, using simulations with higher fidelity would improve design optimization and better match with the expected experimental performance. However, higher fidelity physics modeling, i.e., two-dimensional xRAGE simulations, requires significantly larger computational time/cost, usually at least an order of magnitude, in comparison with one-dimensional simulations. This study presents a multi-fidelity Bayesian optimization, in which the machine learning model leverages low-fidelity (one-dimensional xRAGE) and high-fidelity (two-dimensional xRAGE) simulations to more accurately predict “pre-shot” target performance with respect to the expected experimental performance. By building a multi-fidelity Bayesian optimization framework coupled with xRAGE, the low-fidelity and high-fidelity simulations are able to inform one another, such that we have: (1) improved physics modeling in comparison with using low-fidelity simulations alone, (2) reduced computational time/cost in comparison with using high-fidelity simulations alone, and (3) more confidence in the expected performance of optimized targets during real-world experiments. In the future, we plan to use this robust multi-fidelity Bayesian optimization methodology to expedite the design of graded inner shells further and eventually full capsules as a part of the current double shell campaign at the National Ignition Facility.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRSDate not supplied

Comparison of Artemis 2 and Artemis 5 Model Outcomes Using the Impact Probabilistic Risk Assessment Tool

BACKGROUND The Artemis campaign is a Moon exploration program with a series of six planned missions, five of which will be crewed. These five crewed missions will contain a single mission segment (space flight), or multiple mission segments involving space flight (Orion), lunar landing (LTV) and/or space habitat (Gateway). Each crewed segment faces the risk of unique medical conditions, necessitating medical sets/kits tailored to those specificities. To support and enable a data-driven and evidence-based decision-making process through out a mission’s life cycle, a software tool called IMPACT was developed. Using probabilistic risk assessment (PRA) methodologies, IMPACT (Informing Mission Planning via Analysis of Complex Tradespaces) is a novel tool built for analyzing the possibility of encountering complex medical risks during space flight, and for identifying the medical resources and capabilities needed to treat those potential at-risk medical conditions. This presentation will seek to compare IMPACT’s computational results upon potential complex space medical conditions (e.g., sprain/strain back or sleep disturbance) using IMPACT’s risk metrics and the associated optimized medical sets/kits between two Artemis missions: single segment Artemis 2 and multi-segmented Artemis 5. OVERVIEW By identifying potential medical conditions in space using input criteria such as crew quantity and composition, certain crew physical characteristics, mission duration and mission activities, IMPACT can produce analyses on the type of medical resources and capabilities needed to produce an optimized medical set/kit to address those medical conditions. IMPACT achieves this by performing hundreds of thousands of Monte Carlo simulations of missions to build aggregate pictures of medical risk. IMPACT’s risk metrics include loss of crew life (LOCL) – a measure of crew mortality due to medical conditions in space, return to definitive care (RTDC) – the need to perform crew evacuation, and task time lost (TTL) – a measure of the inability to perform activities due to crew disability. These risk metrics are applied to every medical condition identified by IMPACT’s computation analyses for every segment of the mission. Medical sets/kits are optimized to address these medical conditions but must fit within the stated Artemis Design Reference Mission (DRM) request for mass and volume physical size constraints. ANTICIPATED ANALYSIS AND CONCLUSION Using two Artemis missions, Artemis 2 and Artemis 5, IMPACT will provide the analyses for comparison of medical set/kit contents based upon mass and/or volume requirements and identify the at-risk medical conditions within both missions. This paper serves as an initial exploration of probabilistic risk assessment (PRA) medical risk calculations between two crewed Artemis missions and is not intended to be deemed the official medical response for the Artemis campaign.

probabilistic risk assessment↗
NASA NTRS2016

Phase-Retrieval Uncertainty Estimation and Algorithm Comparison for the JWST-ISIM Test Campaign

Phase retrieval, the process of determining the exitpupil wavefront of an optical instrument from image-plane intensity measurements, is the baseline methodology for characterizing the wavefront for the suite of science instruments (SIs) in the Integrated Science Instrument Module (ISIM) for the James Webb Space Telescope (JWST). JWST is a large, infrared space telescope with a 6.5-meter diameter primary mirror. JWST is currently NASA's flagship mission and will be the premier space observatory of the next decade. ISIM contains four optical benches with nine unique instruments, including redundancies. ISIM was characterized at the Goddard Space Flight Center (GSFC) in Greenbelt, MD in a series of cryogenic vacuum tests using a telescope simulator. During these tests, phase-retrieval algorithms were used to characterize the instruments. The objective of this paper is to describe the Monte-Carlo simulations that were used to establish uncertainties (i.e., error bars) for the wavefronts of the various instruments in ISIM. Multiple retrieval algorithms were used in the analysis of ISIM phase-retrieval focus-sweep data, including an iterativetransform algorithm and a nonlinear optimization algorithm. These algorithms emphasize the recovery of numerous optical parameters, including low-order wavefront composition described by Zernike polynomial terms and high-order wavefront described by a point-by-point map, location of instrument best focus, focal ratio, exit-pupil amplitude, the morphology of any extended object, and optical jitter. The secondary objective of this paper is to report on the relative accuracies of these algorithms for the ISIM instrument tests, and a comparison of their computational complexity and their performance on central and graphical processing unit clusters. From a phase-retrieval perspective, the ISIM test campaign includes a variety of source illumination bandwidths, various image-plane sampling criteria above and below the Nyquist- Shannon critical sampling value, various extended object sizes, and several other impactful effects.

Design Analysis↗