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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Phase-Space Geometry and Optimal State Preparation in Quantum Metrology with Collective Spins

We revisit well-known protocols in quantum metrology using collective spins and propose a unifying picture for optimal state preparation based on a semiclassical description in phase space. We show how this framework allows for quantitative predictions of the timescales required to prepare various metrologically useful states, and that these predictions remain accurate even for moderate system sizes, surprisingly far from the classical limit. Furthermore, this framework allows us to build a geometric picture that relates optimal (exponentially fast) entangled probe preparation to the existence of separatrices connecting saddle points in phase space. We illustrate our results with the paradigmatic examples of the two-axis countertwisting and twisting-and-turning Hamiltonians, where we provide analytical expressions for all the relevant optimal timescales. Finally, we propose a generalization of these models to include p-body collective interaction (or p-order twisting), beyond the usual case of p = 2. Using our geometric framework, we prove a no-go theorem for the local optimality of these models for p > 2.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Tula: Optimizing Time, Cost, and Generalization in Distributed Large-Batch Training

Distributed training increases the number of batches processed per iteration either by scaling-out (adding more nodes) or scaling-up (increasing the batch-size). However, the largest configuration does not necessarily yield the best performance. Horizontal scaling introduces additional communication overhead, while vertical scaling is constrained by computation cost and device memory limits. Thus, simply increasing the batch-size leads to diminishing returns: training time and cost decrease initially but eventually plateaus, creating a knee-point in the time/cost vs. batch-size pareto curve. The optimal batch-size therefore depends on the underlying model, data and available compute resources. Large batches also suffer from worse model quality due to the well-known “generalization gap”. In this paper, we present Tula, an online service that automatically optimizes time, cost, and convergence quality for large-batch training of convolutional models. It combines parallel-systems modeling with statistical performance prediction to identify the optimal batchsize. Tula predicts training time and cost within 7.5−14% error across multiple models, and achieves up to 20× overall speedup and improves test accuracy by ≈9% on average over standard large-batch training on various vision tasks, thus successfully mitigating the generalization gap and accelerating training at the same time.

Tyagi, Sahil [ORNL] (ORCID:0009000783144745)↗
DOE OSTI2022

Automatic Segmentation of Building Envelope Point Cloud Data Using Machine Learning

About 50% of buildings in the US were constructed before energy codes were introduced. Modular overclad panel retrofits, in which a new envelope is constructed over the existing building, are a promising solution given that it minimizes occupant disruption and shortens construction time at the jobsite. Current state-of-the-art retrofit panel layout and dimensioning consists of three steps: 1) 3D point cloud data generation of the building envelope using commonly available surveying equipment, 2) manual segmentation of 3D point cloud data by a trained professional to identify and dimension window openings, door openings, and other architectural features, and 3) modular panel layout optimization and dimensioning by an architect or engineer. Among these steps, the second one remains the most difficult and costly because it is very labor-intensive. We propose a methodology to automatically label 3D point cloud data to reduce the time and expense spent in manual segmentation. Machine learning methods were employed to classify the point cloud data into distinct groups, each of which corresponds to different features of the building envelope. After classification, a segmentation algorithm was developed to perform boundary detection and separate the components of the façade. Finally, the algorithm returns the relative positions and dimensions of the features in the building envelope. The measurements obtained with the proposed automated method were compared against the actual dimensions to determine the overall algorithm accuracy. The proposed algorithm can then be used to reduce manual efforts for 3D point cloud labeling before modular panel layout optimization is performed.

Maldonado Puente, Bryan↗
DOE OSTI2022

Quantum algorithm for electronic band structures with local tight-binding orbitals

While the main thrust of quantum computing research in materials science is to accurately measure the classically intractable electron correlation effects due to Coulomb repulsion, designing optimal quantum algorithms for simpler problems with well-understood solutions is a useful tactic to advance our quantum “toolbox”. With this in mind, we consider the quantum calculation of a periodic system’s single-electron band structure over a path through reciprocal space. Previous efforts have used the Variational Quantum Eigensolver algorithm to solve the energy of each band, which involves numerically optimizing the parameters of a variational quantum circuit to minimize a cost function, constructed as the expectation value of a Hamiltonian operator. Traditionally, a unique Hamiltonian operator is constructed for each k-point, so that many cost functions, each with their own parameter space, must be optimized to generate a single band. Similarly, calculating higher bands than the first has traditionally involved modifying the cost function with additional overlap terms to ensure higher-energy eigenstates are orthogonal to those of lower bands. In this paper, we adopt a direct space approach, using a novel hybrid first/second-quantized qubit mapping which allows us to construct a single Hamiltonian, and a single cost-function, suitable for solving the entire electronic band structure. In contrast to previous approaches, the k-point and the band index are selected by additional parameters in our quantum circuit, rather than through modifications to the cost function. The result is a technically and conceptually simpler approach to band structure calculations on a quantum computer. Moreover, we expect that the tools developed herein will motivate new strategies for tackling highly-correlated materials beyond the grasp of classical computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

A Scalable Meter Placement Method for Distribution System State Estimation

This paper studies the optimal meter placement problem for distribution system state estimation given limited measurement resources. We formulate the problem as a mixed integer semi-definite programming that minimizes the worst case estimation errors over a set of operating points. To solve the problem, we first relax the problem as a convex optimization problem. Motivated by the lack of scalability of existing solvers, we next leverage the special structure of the cost function and propose an algorithm based on barrier method that solves the problem with significantly better numerical performance. The proposed method has been validated on the IEEE 13-bus, IEEE 123-bus, and IEEE 8,500-bus feeders.

barrier method↗
DOE OSTI2023

Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV- 2 main protease

Identification of potential therapeutic candidates can be expedited by integrating computational modeling with domain aware machine learning (ML) approaches followed by experimental validation. Generative deep learning models have been recently developed that can generate thousands of new candidates, but their physiochemical properties are typically not optimized. Using our deep learning models and a scaffold as a starting point, we generated tens of thousands of compounds for SARS-CoV-2 M pro that preserve the core scaffold. Here we utilized and implemented several computational tools such as structural alert and toxicity analysis, high throughput virtual screening, ML-based 3D quantitative structure–activity relationships, multi-parameter optimization, and graph neural networks on libraries of generated candidates to predict biological activity and binding affinity a priori. From these collective computational results, eight promising candidates were identified and tested experimentally using Native Mass Spectrometry (MS) and FRET-based functional assays. Two compounds, with quinazoline-2-thiol and acetylpiperidine core moiety showed IC 50 values in the low micromolar range: 2.95±0.0017 µM and 3.41±0.0015 µM, respectively. The molecular dynamics simulations further highlight that binding of these compounds results in allosteric modulations in the chain B and the interface domains of the M pro . The key fragments from these top hits can be used as input for closed loop lead optimization in the integrated pipeline.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Integrating Resilience Planning in Distribution System Planning

Electric utilities, regulators, and stakeholders face increasing risks of severe storms, freezes, floods, and heat waves damaging grid infrastructure and causing power outages—and increasing risks of utility equipment igniting wildfires. At the same time, customer electricity rates have risen substantially in recent years, due in part to replacing aging infrastructure and improving resilience to natural hazards and physical threats. To address these challenges, utilities are beginning to move beyond traditional, siloed planning processes to balance resilience with other fundamental grid objectives such as affordability, reliability, safety, and serving new loads. This study presents a framework for states and utilities that want to advance integration of resilience and distribution planning processes to improve planning efficiency, better prioritize cost-effective grid expenditures, and balance planning objectives. The framework includes 7 key integration points between these planning processes: -Strategy process -Data -Threat assessments -Solution identification and prioritization -Optimization opportunities -Consideration of other grid needs -Metrics Lawrence Berkeley National Laboratory reviewed utility distribution system plans and interviewed subject matter experts to identify emerging practices for each of the 7 integration points. This report presents these practices, which can be used as a guide toward more holistic planning and cohesive investment strategies. It also includes 3 case studies to provide practical examples of how utilities apply such integrated planning processes: two pole hardening programs and one microgrid planning effort. The report concludes by identifying opportunities for future research.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Optimal economic dispatch policy for prosumer with energy storage considering self-consumption demand

This paper analyzed the effects of self-consumption demand on the joint economic dispatch of prosumers (energy consumers who are also producers), particularly for prosumers with both energy storage and distributed energy sources (DERs). Studies in the existing literature on the economic dispatch scheduling policy of energy storage, mostly from the perspective of electricity merchants, do not address the impacts of self-consumption demand. However, due to the intermittent and high levels of uncertainty regarding DERs generation and the dynamic demand of the prosumer, production and consumption are not always simultaneous; there are two possible scenarios in each period depending on whether DERs generation can meet prosumers' self-consumption or not. Incorporating the self-consumption demand will pose modeling challenges since these two scenarios cannot occur simultaneously in each period, and different scenarios require different decisions for prosumers. Further, this paper analyzed the two scenarios separately to find the optimal storage scheduling strategy, and the results were combined to get the optimal global solution. We focused on prosumers' economic decision-making while considering self-consumption demand and the physical constraints of a battery based on dynamic programming. Our study showed that the feasible state of charge (SOC) range of storage can be segmented into several sub-ranges by SOC reference points under the above two scenarios. As a result, a prosumer's optimal scheduling can be uniquely and conveniently selected based on the sub-ranges within which the current SOC falls. The results, therefore, provided multistage decision-making guidance for prosumers with energy storage.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Mathematical Optimization of NGCC Solvent-based Carbon Capture Processes to Explore High Capture Designs

For point-source capture, much of the work to date has focused on achieving 90% capture – a somewhat arbitrary target above which parasitic losses to drive carbon capture and compression systems were believed to be too great to be economically justifiable. The recent push for deep decarbonization has caused this target to be revisited, and existing literature is of limited usefulness as most published studies have focused on carbon capture percentages of 90%. In this work, numerous mathematical optimizations were performed between carbon capture targets between 90%-99.8% of a Natural Gas Combined Cycle (NGCC) plant to better understand incremental cost of these systems so they may be compared to other decarbonization technologies, and to inform technical risk associated with targeting higher capture performance for these types of systems.

carbon capture↗
DOE OSTI2025

Structure–Activity Relationships of Inactive‐Conformation Binding EGFR Inhibitors: Linking the ATP and Allosteric Pockets

ABSTRACT The epidermal growth factor receptor (EGFR) tyrosine kinase is an important therapeutic target in non‐small cell lung cancer (NSCLC). However, the continual emergence of resistance mutations in the treatment of EGFR mutation‐positive NSCLC with currently approved tyrosine kinase inhibitors warrants the development of next‐generation inhibitors. Since research for ATP‐competitive EGFR tyrosine kinase inhibitors (TKIs) that extend into the back pocket has been neglected in the recent past, we survey the extent to which such binding functional groups can be incorporated into an ATP‐site imidazole scaffold. We find thatmeta‐substituted amide linkers derivatized with fluorine in 2,6‐positions and/or a hydroxy group in 3‐position of the back pocket phenyl exhibit the highest potency. Structural insights into how the back pocket groups are bound through points of connection provide new directions for the discovery and optimization of inactive conformation targeting agents in EGFR and other kinases.

Chemistry↗
DOE OSTI2022

Magic Gap Ratio for Optimally Robust Fermionic Condensation and Its Implications for High- $T_c$ Superconductivity

Bardeen-Schrieffer-Cooper (BCS) and Bose-Einstein condensation (BEC) occur at opposite limits of a continuum of pairing interaction strength between fermions. A crossover between these limits is readily observed in a cold atomic Fermi gas. Whether it occurs in other systems such as the high temperature superconducting cuprates has remained an open question. We uncover here unambiguous evidence for a BCS-BEC crossover in the cuprates by identifying a universal magic gap ratio 2Δ/k B T c ≈ 6.5 (where Δ is the pairing gap and T c is the transition temperature) at which paired fermion condensates become optimally robust. At this gap ratio, corresponding to the unitary point in a cold atomic Fermi gas, the measured condensate fraction N0 and the height of the jump δγ(T c ) in the coefficient γ of the fermionic specific heat at T c are strongly peaked. In the cuprates, δγ(T c ) is peaked at this gap ratio when Δ corresponds to the antinodal spectroscopic gap, thus reinforcing its interpretation as the pairing gap. We find the peak in δγ(T c ) also to coincide with a normal state maximum in γ, which is indicative of a pairing fluctuation pseudogap above T c .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Distributionally Robust Decentralized Volt-Var Control With Network Reconfiguration

Here, this paper presents a decentralized volt-var optimization (VVO) and network reconfiguration strategy to address the challenges arising from the growing integration of distributed energy resources, particularly photovoltaic (PV) generation units, in active distribution networks. To reconcile control measures with different time resolutions and empower local control centers to handle intermittency locally, the proposed approach leverages a two-stage distributionally robust optimization; decisions on slow-responding control measures and set points that link neighboring subnetworks are made in advance while considering all plausible distributions of uncertain PV outputs. We present a decomposition algorithm with an acceleration scheme for solving the proposed model. Numerical experiments on the IEEE 123 bus distribution system are given to demonstrate its outstanding out-of-sample performance and computational efficiency, which suggests that the proposed method can effectively localize uncertainty via risk-informed proactive timely decisions.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Development of an Efficient Conjugate Heat Transfer Modeling Framework to Optimize Mixing-Limited Combustion of Ethanol in a Diesel Engine

Mixing controlled combustion of alcohol fuels has been identified as a promising technology based on their low propensity for particulate and NOx production, but the higher heats of vaporization and auto-ignition temperatures of these fuels make their direct use in diesel engine architectures a challenge. To realize the potential of alcohol-fueled combustion, a computational fluid dynamics (CFD) modeling framework is developed, validated, and exercised to identify designs that maximize engine thermal efficiency. To evaluate the use of thermal barrier coatings (TBCs), a simplified one-dimensional (1D) conjugate heat transfer (CHT) modeling framework is employed. The addition of the 1D CHT model only increases the computational expense by 15% relative to traditional approaches, yet offers more accurate heat transfer predictions over constant temperature boundary conditions. The validated model is then used to explore a range of injector orientations and piston bowl geometries. Using a design of experiments (DoE) approach, several designs were identified that improved fuel-air mixing, shortened the combustion duration, and increased thermal efficiency. The most promising design was fabricated and tested in a Caterpillar 1Y3700 single-cylinder oil test engine (SCOTE). Engine testing confirmed the findings from the CFD simulations and found that the co-optimized injector and piston bowl design yielded over 2-percentage point increase in thermal efficiency at the same equivalence ratio (0.96) and over 6-percentage point increase at the same engine load (10.1 bar indicated mean effective pressure (IMEP)), while satisfying design constraints for peak pressure and maximum pressure rise rate.

Magnotti, Gina M.↗
DOE OSTI2022

A behavior and physiology-based decision support tool to predict thermal comfort and stress in non-pregnant, mid-gestation, and late-gestation sows

Background: Although thermal indices have been proposed for swine, none to our knowledge differentiate by reproductive stage or predict thermal comfort using behavioral and physiological data. The study objective was to develop a behavior and physiology-based decision support tool to predict thermal comfort and stress in multiparous (3.28 ± 0.81) non-pregnant (n = 11), mid-gestation (n = 13), and late-gestation (n = 12) sows. Results: Regression analyses were performed using PROC MIXED in SAS 9.4 to determine the optimal environmental indicator [dry bulb temperature (T DB ) and dew point] of heat stress (HS) in non-pregnant, mid-gestation, and late-gestation sows with respiration rate (RR) and body temperature (T B ) successively used as the dependent variable in a cubic function. A linear relationship was observed for skin temperature (T S ) indicating that TDB rather than the sow HS response impacted TS and so TS was excluded from further analyses. Reproductive stage was significant for all analyses (P < 0.05). Heat stress thresholds for each reproductive stage were calculated using the inflections points of RR for mild HS and T B for moderate and severe HS. Mild HS inflection points differed for non-pregnant, mid-gestation, and late gestation sows and occurred at 25.5, 25.1, and 24.0 °C, respectively. Moderate HS inflection points differed for non-pregnant, mid-gestation, and late gestation sows and occurred at 28.1, 27.8, and 25.5 °C, respectively. Severe HS inflection points were similar for non-pregnant and mid-gestation sows (32.9 °C) but differed for late-gestation sows (30.8 °C). These data were integrated with previously collected behavioral thermal preference data to estimate the T DB that non-pregnant, mid-gestation, and late-gestation sows found to be cool (T DB < T DB preference range), comfortable (T DB = T DB preference range), and warm (T DB preference range < T DB < mild HS). Conclusions: The results of this study provide valuable information about thermal comfort and thermal stress thresholds in sows at three reproductive stages. The development of a behavior and physiology-based decision support tool to predict thermal comfort and stress in non-pregnant, mid-gestation, and late-gestation sows is expected to provide swine producers with a more accurate means of managing sow environments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

A Novel Standard Gibbs Energy of Formation Model for High-Enthalpy Water Systems

This work provides an advanced standard molar Gibbs energy of formation model, informed by molecular statistical thermodynamics (MST), and validated by mineral solubility and ion association reactions. This new model aligns with experimental data within uncertainties and highlights the role of specific MST interactions around the critical point. This work will provide a reliable tool for the optimization of industrial processes operating at the edges of the supercritical domain.

Hall, Derek↗
DOE OSTI2026

Countrywide LED Lighting Retrofit for Safety, Visibility, and Energy Efficiency (Final Technical Report)

The project supported national clean energy goals by reducing electricity demand and improving energy efficiency in public infrastructure. Tasks defined in the Statement of Project Objectives included site assessments, retrofit planning, lighting design optimization, installation, monitoring, and reporting. All milestones and go/no-go decision points were successfully met.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

World’s First Vertical GaN based High Power (200 kW) Multi-level Traction Electric Drive Design

Vertical GaN (vGaN) technology leverages a fully conductive 3D semiconductor structure, enabling superior power density compared to GaN-on-Si and other wide bandgap devices. It offers a pathway to surpass cost and efficiency limitations of Si and SiC devices in traction applications. However, scaling for high-voltage, high-power systems remains challenging. This paper presents the design of an 800V, 200kW traction inverter utilizing vertical GaN devices. The inverter achieves ultra-high efficiency (> 99.5%) through advanced power module integration and employs multilevel neutral-point-less X-type (NPL.X) inverter topology to ensure optimal traction drive system performance. These innovations demonstrate the potential of vGaN for next￾generation electric propulsion systems.

Alam, Khorshed [General Motors LLC, Detroit, MI (U↗
DOE OSTI2021

Coordinated Optimization and Control of Residential Solid State Power Substations in Electrical Distribution Network

This paper proposes a computationally efficient mixed integer linear programming (MILP) model for the coordinated optimization of solid-state power substations (SSPSs) in a feeder considering the full unbalanced three-phase structure of the distribution grid and its characteristics. The proposed model determines the optimal real and reactive power of each SSPS at the point of common coupling (PCC) that minimizes the operating cost and maximizes the system performance, e.g., voltage regulation and phase balancing. To improve the computational efficiency, an inscribed octagon is introduced to approximate the quadratic capacity constraints of components. Numerical simulation results show the effectiveness of the proposed model and significant improvements in voltage profiles and power imbalance between phases.

Liu, Guodong↗