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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 289 records · Page 16

Optimization of R290 variable geometry heat exchangers

Air-to-refrigerant heat exchangers (HX) are vital components in Heating, Ventilating and Air Conditioning and Refrigeration (HVAC&R) equipment. Recent literature has proposed utilizing shape-optimized, non-round tubes to reduce component size and refrigerant charge, thus enabling the adoption of low-GWP natural refrigerants like R290. However, most designs are restricted to fixed tube configurations, limiting the overall performance potential. In this work, multi-objective optimization is used in a staged approach to develop variable geometry multi-pass air-to-R290 HXs with minimal volume and airside pressure drop. Non-round tubes are used throughout the domain and each pass may have different tube arrangements to maximize HX performance. Compared to conventional fin-tube HXs, the optimized designs demonstrate more than 60% reductions in envelope volume, 30% reductions in face area, and up to 24% reduction in airside pressure drop. Additionally, the refrigerant charge reduction was up to 64%, thus enabling safe use of flammable and mildly-flammable refrigerants.

42 ENGINEERING↗

Advanced Method Optimization with Categorical and Constrained Continuous Parameters

Traditional approaches to analytical method optimization (e.g., univariate and “guess-and-check”) can be time-consuming, costly, and often fail to identify true optima within the parameter space. Previous work defined and implemented a generalized technique for method optimization for continuous method parameters, but a knowledge gap remains for the incorporation of categorical variables into these advanced method optimization schemes. This work presents and validates a generalized optimization approach that incorporates both continuous and categorical variables while also utilizing a multivariate, multiobjective optimization scheme with Karush–Kuhn–Tucker conditions to bound the optimization space to solutions within the physical limitations of the parameter space. Method optimization from a case study using GC–MS for the analysis of 11 analytical standards with objectives to minimize peak width and maximize peak height resulted in a 3 orders of magnitude improvement in the average peak height and a 2 orders of magnitude improvement in the average peak width compared to the least optimal (but reasonable) instrumental parameters utilized in this study. This approach to optimization allows for a customizable method optimization in which users can include both continuous and categorical variables to achieve objectives specific to their analytical goals. This approach significantly reduces the labor and cost associated with traditional method development approaches and can be applied in a variety of scientific fields across a range of laboratory techniques (e.g., instrument method development, sample preparation, and extraction techniques).

Amorphous materials↗

Machine learning models for PDE constrained optimization

Partial differential equation (PDE)-constrained optimization problems arise in a variety of scientific and engineering applications, such as topology optimization, electrodynamics, fluid dynamics, and structural dynamics. However, these problems are often challenging and computationally expensive to solve, due to the need to solve the PDEs within the optimization loop. One approach to reducing the computational cost of these methods while providing convergence guarantees is through inexact trust region methods; this method uses lower fidelity solutions of the PDE at early stages of the optimization and adjusts the required accuracy of inexact PDE solvers as the optimization progresses. In this work, we explore the use of machine learning based surrogate models with these inexact trust region methods. We first demonstrate the potential of this approach by using Gaussian processes as the surrogate model and test this on a simple PDE-constrained optimization problem. We then document explorations into improving the computational costs of evolutional deep neural network / neural Galerkin methods, with the eventual goal of using these methods with the inexact trust region algorithms. We are able to speed up these approaches, albeit at the cost of lower accuracy.

97 MATHEMATICS AND COMPUTING↗

Oxy-Combustion System Process Optimization

The overall objective of this work is to develop a new chemical absorbent-based, high pressure, CO 2 purification system to remove the residual oxygen that currently contaminates the recovered CO 2 , and to optimize the Pressurized Oxy-Combustion (POxC) process to minimize the Cost of Electricity (COE) generated in this advanced combustion process. TDA developed and validated the performance of the oxygen removal system for CO 2 purification. In collaboration with the Advanced Power & Energy Program (APEP) of University of California, Irvine (UCI), we optimized the POxC process, including thermal management, heat integration, and power cycle optimization using process design and modeling supported with Aspen Plus® process simulations. The techno-economic analysis results indicate that the pressurized oxycombustion coal power plant with Ion-transport membrane (ITM) air separation unit (ASU) (Case 2 – 30.55%) does not show an advantage over a cryogenic ASU (Case 1 – 31.24%) while TDA’s sorption-based ASU (Case 4 - 32.61%) shows a significant advantage over the cryogenic ASU (Case 1 – 331.24%). The specific plant costs show a wide range with a low of $2544/kW for Case 11C (TDA ASU, co-sequestering the SO x , and ultra-supercritical steam cycle) to a high of $2975/kW for Case 12A (cryogenic ASU and sCO 2 cycle). In general, the ITM ASU based cases have lower specific plant costs than the corresponding cryogenic ASU based cases while the TDA ASU based cases show the lowest specific plant costs. The main reason for lowering these costs is the higher overall plant thermal efficiency which decreases the plant cost on a $ per kW basis. Next comparing the cases with different power cycle working fluid conditions in terms of temperature and pressure while all utilizing steam, similar trends as the plant costs may be observed. However, with the supercritical CO 2 (sCO 2 ) cycle, the increase in thermal efficiency of the sCO 2 cycle was not able to offset its increase in plant cost making the plant costs higher than those of the corresponding steam cycle cases. The Cost of Electricity (COE) again shows similar trends as the specific plant costs. The COE for Case 11C at $110.1/MWh is also the lowest, but among all cases that do not co-sequester the SO x , Case 12C (TDA ASU and sCO 2 cycle) has the lowest COE at $\$$117.5/MWh while the highest is for Case 8A (cryogenic ASU and supercritical steam cycle) at $130.4/MWh.

20 FOSSIL-FUELED POWER PLANTS↗

Optimizing inference of segmentation on high-resolution images in MLExchange

MLExchange is a machine learning (ML) operations platform providing web user-interfaces (UIs) for data visualization and analysis pipelines at synchrotron facilities. Among these UIs is the segmentation app which helps synchrotron users utilize ML algorithms to automatically segment high-resolution scientific images with minimal manual annotation effort. In this work, we share code optimizations that significantly speed up the segmentation inference workflow of large data in short time. By optimizing the sequence of CPU-GPU data transfers and introducing CPU parallelization to key operations, we improve the per-device, per-image frame computational efficiency and observe close to 3×$$\times$$ speedup over the original segmentation inference workflow run time when utilizing a single GPU. Further adaptations enabling multi-GPU inference yield more than 40×$$\times$$ speedup with 100 GPUs compared to the optimized single GPU inference workflow. This acceleration of the segmentation inference workflow will provide MLExchange users with easy access to segmentation results with little wait time.

Lu, Shizhao↗

Optimized recursion relation for the computation of partition functions in the superconfiguration approach

Partition functions of a canonical ensemble of non-interacting bound electrons are a key ingredient of the super-transition-array approach to the computation of radiative opacity. A few years ago, we published a robust and stable recursion relation for the calculation of such partition functions. In this work, we propose an optimization of the latter method and explain how to implement it in practice. The formalism relies on the evaluation of elementary symmetric polynomials, which opens the way to further improvements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

BROOD: Bilevel and Robust Optimization and Outlier Detection for Efficient Tuning of High-Energy Physics Event Generators

The parameters in Monte Carlo (MC) event generators are tuned on experimental measurements by evaluating the goodness of fit between the data and the MC predictions. The relative importance of each measurement is adjusted manually in an often time-consuming, iterative process to meet different experimental needs. In this work, we introduce several optimization formulations and algorithms with new decision criteria for streamlining and automating this process. These algorithms are designed for two formulations: bilevel optimization and robust optimization. Both formulations are applied to the datasets used in the ATLAS A14 tune and to the dedicated hadronization datasets generated by the SHERPA generator, respectively. The corresponding tuned generator parameters are compared using three metrics. We compare the quality of our automatic tunes to the published ATLAS A14 tune. Moreover, we analyze the impact of a pre-processing step that excludes data that cannot be described by the physics models used in the MC event generators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Economic NMPC for a Reversible Solid Oxide Cell

Reversible solid oxide fuel cells (rSOCs) offer the flexibility to operate in tandem with the electric grid by switching between fuel cell and electrolysis modes based on real-time electricity prices. However, their complex, tightly coupled dynamic behavior poses significant challenges in determining optimal operating strategies. In this work, we present an economic nonlinear model predictive control (E-NMPC) framework to optimize the operation of rSOCs. The proposed E-NMPC is applied to a detailed rSOC flowsheet model that includes a utility scale rSOC module as well as balance-of-plant equipment necessary for thermal management. Our results demonstrate that in fuel cell mode, the E-NMPC strategy reduces hydrogen consumption compared to conventional set-point tracking NMPC, while maintaining the same level of electricity output. Also, in electrolysis mode, the E-NMPC yields a marginal improvement in hydrogen production. In addition, we explore the integration of a battery with the rSOC system to enhance flexibility in meeting electricity production and consumption targets.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Scalable Pattern Matching in Metadata Graphs via Constraint Checking

Pattern matching is a fundamental tool for answering complex graph queries. Unfortunately, existing solutions have limited capabilities: They do not scale to process large graphs and/or support only a restricted set of search templates or usage scenarios. Moreover, the algorithms at the core of the existing techniques are not suitable for today’s graph processing infrastructures relying on horizontal scalability and shared-nothing clusters, as most of these algorithms are inherently sequential and difficult to parallelize. In this article we present an algorithmic pipeline that bases pattern matching on constraint checking. The key intuition is that each vertex and edge participating in a match has to meet a set of constraints implicitly specified by the search template. These constraints can be verified independently and typically are less expensive to compute than searching the full template. The pipeline we propose generates these constraints and iterates over them to eliminate all the vertices and edges that do not participate in any match, thus reducing the background graph to a subgraph that is the union of all template matches—the complete set of all vertices and edges that participate in at least one match. Additional analysis can be performed on this annotated, reduced graph, such as full match enumeration, match counting, or computing vertex/edge centrality. Furthermore, a vertex-centric formulation for constraint checking algorithms exists, and this makes it possible to harness existing high-performance, vertex-centric graph processing frameworks. This technique (i) enables highly scalable pattern matching in metadata (labeled) graphs; (ii) supports arbitrary patterns with 100% precision; (iii) enables tradeoffs between precision and time-to-solution, while always selects all vertices and edges that participate in matches, thus offering 100% recall; and (iv) supports a set of popular data analytics scenarios. We implement our approach on top of HavoqGT, an open-source asynchronous graph processing framework, and demonstrate its advantages through strong and weak scaling experiments on massive scale real-world (up to 257 billion edges) and synthetic (up to 4.4 trillion edges) labeled graphs, respectively, and at scales (1,024 nodes / 36,864 cores), orders of magnitude larger than used in the past for similar problems. This article serves two purposes: First, it synthesises the knowledge accumulated during a long-term project. Second, it presents new system features, usage scenarios, optimizations, and comparisons with related work that strengthen the confidence that pattern matching based on iterative pruning via constraint checking is an effective and scalable approach in practice. The new contributions include the following: (i) We demonstrate the ability of the constraint checking approach to efficiently support two additional search scenarios that often emerge in practice, interactive incremental search and exploratory search. (ii) We empirically compare our solution with two additional state-of-the-art systems, Arabsque and TriAD. (iii) We show the ability of our solution to accommodate a more diverse range of datasets with varying properties, e.g., scale, skewness, label distribution, and match frequency. (iv) We introduce or extend a number of system features (e.g., work aggregation, load balancing, and the ability to cap the generated traffic) and design optimizations and demonstrate their advantages with respect to improving performance and scalability. (v) We present bottleneck analysis and insights into artifacts that influence performance. (vi) We present a theoretical complexity argument that motivates the performance gains we observe.

97 MATHEMATICS AND COMPUTING↗

Design of a Critical Experiment to Validate Yttrium Hydride at Varying Temperatures

As microreactors become an emerging nuclear energy source for remote applications, designers are looking at the use of high temperature moderator material to reduce the fuel mass in the core by up to a factor of two. The microreactor community is in constant search of the best moderator material to retain hydrogen at high temperatures while optimizing neutronic performance. Recent simulation work has shown that materials which have a high and low Z component are optimal for this application. Material properties studies have further shown that yttrium hydride maintains hydrogen and stays as a solid until well over the needed temperatures, and thus retains hydrogen. A critical experiment is planned at the National Criticality Experiments Research Center (NCERC) to test the reactivity behavior of yttrium hydride at standard and elevated temperatures.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Optimal energy storage portfolio for high and ultrahigh carbon-free and renewable power systems

Achieving 100% carbon-free or renewable power systems can be facilitated by the deployment of energy storage technologies at all timescales, including short-duration, long-duration, and seasonal scales; however, most current literature focuses on cost assessments of energy storage for a given timescale or type of technology. In this work, we use an optimization framework with high spatial and temporal resolution to simultaneously assess the variable renewable power deployment and the optimal storage portfolio for seven independent system operators in the United States. Results indicate that achieving high (75–90%) and ultrahigh (>90%) energy mixes requires combining several flexibility options, including renewable curtailment, short-duration, long-duration, and seasonal storage. For instance, carbon-free and renewable energy mix targets of up to 80% are achieved with economic curtailment and a combination of short- and long-duration energy storage for the performance and cost assumptions used. After that, there is a point between 80% and 95% where seasonal storage becomes cost-competitive, depending on the specific power system. Moreover, our results indicate that storage-to-storage operation—one storage device used to charge another storage device—and the decoupling of charging and discharging storage power capacity are cost-effective options for the integration of high and ultrahigh shares of carbon-free or renewable power sources. Additionally, the results from this study show that an 85% carbon-free or renewable energy mix can be achieved at a cost of avoided CO 2 emissions of US$66.0 per tonne or less, regardless of the power system.

25 ENERGY STORAGE↗

Optimization of Carbon-Nanotube-Reinforced Composite Gridlines Towards Commercialization

Solar cells in PV modules crack during field operation from environmental stressors, including extreme weather events, such as hailstorms and hurricanes. These cracks can lead to gradual or immediate acute power degradation. To directly address cell-crack-induced degradation, we have formulated a carbon nanotube additive for commercial screen printed silver pastes. We have shown in previous work that these metal matrix composites have little to no effect on the cell’s efficiency while enhancing the metallization’s fracture toughness and electrical gap-bridging capability. In this work, we focus on optimizing the composite metallization to achieve the best possible performance. We discover that reducing carbon nanotube agglomerations in the paste not only improves the printability for narrow gridlines, but also increases the modulus of toughness of the metallization by over 500%.

carbon nanotubes↗

Data-Driven Optimization of Pixelated CdZnTe Spectrometers for Uranium Enrichment Assay

Here, in recent work [Vavrek et al. (2025)], we developed the performance optimization framework spectre-ml for gamma spectrometers with variable performance across many readout channels. The framework uses non-negative matrix factorization (NMF) and clustering to learn groups of similarly-performing channels and sweep through various learned channel combinations to optimize the performance tradeoff of including worse-performing channels for better total efficiency. In this work, we integrate the pyGEM uranium enrichment assay code with our spectre-ml framework, and show that the U-235 enrichment relative uncertainty can be directly used as an optimization target. We find that this optimization reduces relative uncertainties after a 30 -minute measurement by an average of 20%, as tested on six different H3D M400 CdZnTe spectrometers, which can significantly improve uranium non-destructive assay measurement times in nuclear safeguards contexts. Additionally, this work demonstrates that the spect re-ml optimization framework can accommodate arbitrary end-user spectroscopic analysis code and performance metrics, enabling future optimizations for complex Pu spectra.

Gamma-ray detection↗

Off-Design Load Analysis of sCO2 Bottoming Cycle for a Natural Gas Combined Cycle Power Plant with Carbon Capture

This work starts with the optimal design from Pidaparti et. al (2024) to analyze the off-design performance of the power plant from 100% down to 50% load. The main operational findings and plant-efficiency for off-load conditions while maintaining the target CO2 capture rate are presented. The goal of the work is to determine if there is a relative advantage or disadvantage for the sCO2 bottoming cycle compared to the steam bottoming cycle in terms of reduced load efficiency performance for the NGCC with carbon capture. Results show nearly identical efficiency profiles for the two cases from 100% to 50% load.

Chinen, Anderson Soares↗

Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories

In this work, we present an efficient energy-based method for structural optimization with stochastic electronic structure theories, such as diffusion quantum Monte Carlo (DMC). This method is based on robust line-search energy minimization in reduced parameter space, exploiting approximate but accurate Hessian information from a surrogate theory, such as density functional theory. The surrogate theory is also used to characterize the potential energy surface, allowing for simple but reliable ways to maximize statistical efficiency while retaining controllable accuracy. We demonstrate the method by finding the minimum DMC energy structures of the selected flake-like aromatic molecules, such as benzene, coronene, and ovalene, represented by 2, 6, and 19 structural parameters, respectively. In each case, the energy minimum is found within two parallel line-search iterations. The method is near-optimal for a line-search technique and suitable for a broad range of applications. It is easily generalized to any electronic structure method where forces and stresses are still under active development and implementation, such as diffusion Monte Carlo, auxiliary-field Monte Carlo, and stochastic configuration interaction, as well as deterministic approaches such as the random-phase approximation. Accurate and efficient means of geometry optimization could shed light on a broad class of materials and molecules, showing high sensitivity of induced properties to structural variables.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Surrogate models to optimize plasma-assisted atomic layer deposition in high aspect ratio features

In this work, we explore surrogate models to optimize plasma enhanced atomic layer deposition (PEALD) in high aspect ratio features. In plasma-based processes such as PEALD and atomic layer etching (ALE), surface recombination can dominate the reactivity of plasma species with the surface, which can lead to unfeasibly long exposure times to achieve full conformality inside nanostructures like high aspect ratio vias. Using a synthetic dataset based on simulations of PEALD, we train artificial neural networks to predict saturation times based on cross section thickness data obtained for partially coated conditions. The results obtained show that just two experiments in undersaturated conditions contain enough information to predict saturation times within 10% of the ground truth. A surrogate model trained to determine whether surface recombination dominates the plasma–surface interactions in a PEALD process achieves 99% accuracy. This demonstrates that machine learning can provide a new pathway to accelerate the optimization of PEALD processes in areas such as microelectronics. Our approach can be easily extended to ALE and more complex structures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Optimal 1D Ly α forest power spectrum estimation – I. DESI-lite spectra

ABSTRACT The 1D Ly α forest flux power spectrum P1D is sensitive to scales smaller than a typical galaxy survey, and hence ties to the intergalactic medium’s thermal state, suppression from neutrino masses, and new dark matter models. It has emerged as a competitive framework to study new physics, but also has come with various challenges and systematic errors in analysis. In this work, we revisit the optimal quadratic estimator for P1D, which is robust against the relevant problems such as pixel masking, time evolution within spectrum, and quasar continuum errors. We further improve the estimator by introducing a fiducial power spectrum, which enables us to extract more information by alleviating the discreteness of band powers. We meticulously apply our method to synthetic Dark Energy Spectroscopic Instrument (DESI) spectra and demonstrate how the estimator overcomes each challenge. We further apply an optimization scheme that approximates the Fisher matrix to three elements per row and reduces computation time by 60 per cent. We show that we can achieve per cent precision in P1D with 5-yr DESI data in the absence of systematics and provide forecasts for different spectral qualities.

79 ASTRONOMY AND ASTROPHYSICS↗

OPTIMIZATION OF COOLING DISTRIBUTION OF THE EIC SHC COOLER ERL

The Electron-Ion Collider (EIC) Hadron Storage Ring (HSR) will use strong hadron cooling to maintain the beam brightness and high luminosity during long collision ex?periments. An Energy Recovery Linac is used to deliver the high-current high-brightness electron beam for cooling. For the best cooling effect, the electron beam requires low emittance, small energy spread, and uniform longitudinal distribution. In this work, we simulate and optimize the longitudinal laser-beam distribution shaping at the photo?cathode, modeling space charge forces accurately. Machine parameters such as RF cavity phases are optimized in con?junction with the beam distribution using a genetic optimizer. We demonstrate improvement of the cooling distribution in key parameters.

Wang, N.↗