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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The role of pre-existing heterogeneities in materials under shock and spall

There has been a challenge for many decades to understand how heterogeneities influence the behavior of materials under shock loading, eventually leading to spall formation and failure. Experimental, analytical, and computational techniques have matured to the point where systematic studies of materials with complex microstructures under shock loading and the associated failure mechanisms are feasible. This is enabled by more accurate diagnostics as well as characterization methods. As interest in complex materials grows, understanding and predicting the role of heterogeneities in determining the dynamic behavior becomes crucial. Early computational studies, hydrocodes, in particular, historically preclude any irregularities in the form of defects and impurities in the material microstructure for the sake of simplification and to retain the hydrodynamic conservation equations. Contemporary computational methods, notably molecular dynamics simulations, can overcome this limitation by incorporating inhomogeneities albeit at a much lower length and time scale. This review discusses literature that has focused on investigating the role of various imperfections in the shock and spall behavior, emphasizing mainly heterogeneities such as second-phase particles, inclusions, and voids under both shock compression and release. Pre-existing defects are found in most engineering materials, ranging from thermodynamically necessary vacancies, to interstitial and dislocation, to microstructural features such as inclusions, second phase particles, voids, grain boundaries, and triple junctions. This literature review explores the interaction of these heterogeneities under shock loading during compression and release. Systematic characterization of material heterogeneities before and after shock loading, along with direct measurements of Hugoniot elastic limit and spall strength, allows for more generalized theories to be formulated. Further, continuous improvement toward time-resolved, in situ experimental data strengthens the ability to elucidate upon results gathered from simulations and analytical models, thus improving the overall ability to understand and predict how materials behave under dynamic loading.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Boosting engine performance with Bose–Einstein condensation

Abstract At low-temperatures a gas of bosons will undergo a phase transition into a quantum state of matter known as a Bose–Einstein condensate (BEC), in which a large fraction of the particles will occupy the ground state simultaneously. Here we explore the performance of an endoreversible Otto cycle operating with a harmonically confined Bose gas as the working medium. We analyze the engine operation in three regimes, with the working medium in the BEC phase, in the gas phase, and driven across the BEC transition during each cycle. We find that the unique properties of the BEC phase allow for enhanced engine performance, including increased power output and higher efficiency at maximum power.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Knock-limited combustion of ethanol-, isobutanol-, and 2-methyl-3-buten-2-ol-gasoline blends in a direct-injected spark-ignition engine

Knock-limited combustion of alcohol-gasoline fuel blends was studied in a direct-injection spark-ignition engine. Ethanol, isobutanol (2-methyl-1-propanol), and methylbutenol (2-methyl-3-buten-2-ol) were splash-blended with a blendstock for oxygenate blending (BOB) gasoline. Ethanol was blended in fractions of 10%, 20%, and 30% by volume (E10, E20, and E30). Isobutanol and methylbutenol were blended to match the oxygen weight percentage of the ethanol blends, resulting in blends of 16%, 32%, and 49% (I16, I32, and I49) isobutanol by volume and 18%, 37%, and 56% (M18, M37, and M56) methylbutenol by volume. Neat BOB and gasoline primary reference fuels (PRF) with octane numbers (ON) of 87 (PRF87) and 100 (PRF100) were included for reference. The engine was operated at fixed speed, equivalence ratio, and injection timing while knock-limited spark advance was located across a range of intake pressures. Low-level alcohol blends E10 and M18 had similar knocking behavior and appeared to be slightly more knock-resistant than I16. For mid-level blends, E20 showed further improvement over I32 while M37 showed noticeably better knock resistance, able to match the knock-resistance of PRF100 for loads above 1000 kPa gross indicated mean effective pressure (GIMEP). For high-level blends, the difference between E30 and I49 was similar to their mid-level counterparts. However, M56 showed significant improvement over E30 and I49 throughout the entire range of loads tested. M56 exceeded the knock-resistance of PRF100 for loads above 700 kPa GIMEP. The improved knock-resistance combined with the increased volumetric energy density of methylbutenol resulted in improved fuel consumption and indicated efficiency. The overall results of this study indicate that the order of knock-resistance of these three alcohols, for direct-injection operation with injection during the intake stroke, is isobutanol < ethanol < methylbutenol when compared on an equal oxygen weight basis.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Roadmap on thermodynamics and thermal metamaterials

Thermal metamaterials represent a transformative paradigm in modern physics, synergizing thermodynamic principles with metamaterial engineering to master heat flow at will. As next-generation technologies demand multi-scale thermal control, this field urgently requires systematic frameworks to unify its multidisciplinary advances. Curated through a global collaboration involving over 50 specialists across 25 subdisciplines, this review primarily summarizes two decades of advancements, ranging from theoretical breakthroughs to functional implementations. The review reveals groundbreaking innovations in heat manipulation through the exploration of both classical and non-classical transport regimes, topological thermal control mechanisms, and quantum-informed phonon engineering strategies. By bridging physical insights like non-Hermitian thermal dynamics and valleytronic phonon transport with cutting-edge applications, we demonstrate paradigm-shifting capabilities: environment-adaptive thermal cloaks, AI-optimized metamaterials, and nonlinear thermal circuits enabling heat-based computation. Experimental milestones include 3D thermal null media with reconfigurable invisibility and thermal designs breaking classical conductivity limits. Here, this collaborative effort establishes an indispensable roadmap for physicists, highlighting pathways to quantum thermal management, entropy-controlled energy systems, and topological devices. As thermal metamaterials transition from laboratory marvels to technological cornerstones, this work provides the foundational lexicon and design principles for the coming era of intelligent thermal matter.

heat conduction control↗
DOE OSTI2025

Nonlinear Topological Photonics: Capturing Nonlinear Dynamics and Optical Thermodynamics

Combining multiple optical resonators or engineering dispersion of complex media has provided an effective method for demonstrating topological physics controlling photons in unprecedented ways such as unidirectional light propagation and spatially localized modes between an interface or on a corner. Further, adding nonlinear responses to those topological photonic systems has enabled achieving diverse phases of photons in both space and time, allowing for more functionalities in photonic devices that provide a new playground for studying dynamic features of nonlinear topological systems. However, most methods for describing nonlinear topological photonic systems rely on linear topological theories, making it challenging to accurately characterize the topology of nonlinear systems. Thus, substantial efforts have focused on rigorously describing nonlinear topological phases and developing effective tools to analyze nonlinear topological effects. Meanwhile, coupled multimode optical waveguides with nonlinear dynamic responses provide an excellent platform for the statistical description of photons, opening a new paradigm called “optical thermodynamics”. This review will introduce the basic concepts of nonlinear topological photonics and the recent development of theoretical approaches focusing on data-driven approaches for creating phase diagrams as well as the spectral localizer framework and the pseudospectrum method for understanding optical nonlinearities in topological systems. In addition, the new concept of optical thermodynamics will be introduced with some recent theoretical works.

Topological photonics↗
DOE OSTI2021

Optimizing thermodynamic trajectories using evolutionary and gradient-based reinforcement learning

Here using a model heat engine, we show that neural-network-based reinforcement learning can identify thermodynamic trajectories of maximal efficiency. We consider both gradient and gradient-free reinforcement learning. We use an evolutionary learning algorithm to evolve a population of neural networks, subject to a directive to maximize the efficiency of a trajectory composed of a set of elementary thermodynamic processes; the resulting networks learn to carry out the maximally efficient Carnot, Stirling, or Otto cycles. When given an additional irreversible process, this evolutionary scheme learns a previously unknown thermodynamic cycle. Gradient-based reinforcement learning is able to learn the Stirling cycle, whereas an evolutionary approach achieves the optimal Carnot cycle. Our results show how the reinforcement learning strategies developed for game playing can be applied to solve physical problems conditioned upon path-extensive order parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Supercritical fluids behave as complex networks

Abstract Supercritical fluids play a key role in environmental, geological, and celestial processes, and are of great importance to many scientific and engineering applications. They exhibit strong variations in thermodynamic response functions, which has been hypothesized to stem from the microstructural behavior. However, a direct connection between thermodynamic conditions and the microstructural behavior, as described by molecular clusters, remains an outstanding issue. By utilizing a first-principles-based criterion and self-similarity analysis, we identify energetically localized molecular clusters whose size distribution and connectivity exhibit self-similarity in the extended supercritical phase space. We show that the structural response of these clusters follows a complex network behavior whose dynamics arises from the energetics of isotropic molecular interactions. Furthermore, we demonstrate that a hidden variable network model can accurately describe the structural and dynamical response of supercritical fluids. These results highlight the need for constitutive models and provide a basis to relate the fluid microstructure to thermodynamic response functions.

42 ENGINEERING↗
DOE OSTI2024

Catalytic enhancement in the performance of the microscopic two-stroke heat engine

Here we consider a model of heat engine operating in the microscopic regime: the two-stroke engine. It produces work and exchanges heat in two discrete strokes that are separated in time. The working body of the engine consists of two d-level systems initialized in thermal states at two distinct temperatures. Additionally, an auxiliary nonequilibrium system called catalyst may be incorporated with the working body of the engine, provided the state of the catalyst remains unchanged after the completion of a thermodynamic cycle. This ensures that the work produced by the engine arises solely from the temperature difference. Upon establishing the rigorous thermodynamic framework, we characterize twofold improvement stemming from the inclusion of a catalyst. Firstly, we prove that in the noncatalytic scenario, the optimal efficiency of the two-stroke heat engine with a working body composed of two-level systems is given by the Otto efficiency, which can be surpassed by incorporating a catalyst with the working body. Secondly, we show that incorporating a catalyst allows the engine to operate in frequency and temperature regimes that are not accessible for noncatalytic two-stroke engines. We conclude with a general conjecture about the advantage brought by a catalyst: including the catalyst with the working body always allows to improve efficiency over the noncatalytic scenario for any microscopic two-stroke heat engines. We prove this conjecture for two-stroke engines where the working body is composed of two d-level systems initialized in thermal states at two distinct temperatures, as long as the final joint state leading to optimal efficiency in the noncatalytic scenario is not a product state, or at least one of the d-level system is not thermal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Investigating realistic anode off-gas combustion in SOFC/ICE hybrid systems: mini review and experimental evaluation

Solid oxide fuel cells (SOFCs) have been deployed in hybrid decentralized energy systems, in which they are directly coupled to internal combustion engines (ICEs). Prior research indicated that the anode tailgas exiting the SOFC stack should be additionally exploited due to its high energy value, with typical ICE operation favoring hybridization due to matching thermodynamic conditions during operation. Consequently, extensive research has been performed, in which engines are positioned downstream the SOFC subsystem, operating in several modes of combustion, with the most prevalent being homogeneous compression ignition (HCCI) and spark ignition (SI). Experiments were performed in a 3-cylinder ICE operating in the latter modus operandi, where the anode tailgas was assimilated by mixing syngas (H 2 : 33.9%, CO: 15.6%, CO 2 : 50.5%) with three different water vapor flowrates in the engine’s intake. While increased vapor content significantly undermined engine performance, brake thermal efficiency (BTE) surpassed 34% in the best case scenario, which outperformed the majority of engines operating under similar operating conditions, as determined from the conducted literature review. Nevertheless, the best performing application was identified operating under HCCI, in which diesel reformates assimilating SOFC anode tailgas, fueled a heavy duty ICE (17:1), and gross indicated thermal efficiency ([Formula: see text]) of 48.8% was achieved, with the same engine exhibiting identical performance when operating in reactivity-controlled compression ignition (RCCI). Overall, emissions in terms of NO x and CO were minimal, especially in SI engines, while unburned hydrocarbons (UHC) were non-existent due to the absence of hydrocarbons in the assessed reformates.

Engineering↗
DOE OSTI2026

Uncertainty-Driven Rapid Thermodynamic Assessment of Nb-Ta-Zr System and Effects of C impurities (L25GF9298S): Annual Progress Report

An integrated computational materials engineering (ICME) method is in development for rapid thermodynamic experimental investigation and high-fidelity computational modeling of refractory multi-principal element alloys (RMPEAs). These ultra-high-temperature (UHT) alloys are of interest for structural applications in extreme environments, but deficiency of reliable data, especially melting temperatures, impedes the prediction of alloys with favorable properties. The method leverages UHT capabilities and computational expertise of LLNL’s Materials Science Division and the McCormack Lab’s UHT conical nozzle levitation (CNL) system to iteratively map the Nb-Ta-Zr phase space, with focus on the liquidus surface, through targeted experiments selected by quantifying uncertainty in the thermodynamic model fitting parameters. This method will reduce the time to map uncharted RMPEA phase space and thereby accelerate discovery and development of advanced materials for applications in extreme environments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Pyrophosphate-free glycolysis in Clostridium thermocellum increases both thermodynamic driving force and ethanol titers

Background: Clostridium thermocellum is a promising candidate for production of cellulosic biofuels, however, its final product titer is too low for commercial application, and this may be due to thermodynamic limitations in glycolysis. Previous studies in this organism have revealed a metabolic bottleneck at the phosphofructokinase (PFK) reaction in glycolysis. In the wild-type organism, this reaction uses pyrophosphate (PP i ) as an energy cofactor, which is thermodynamically less favorable compared to reactions that use ATP as a cofactor. Previously we showed that replacing the PP i -linked PFK reaction with an ATP-linked reaction increased the thermodynamic driving force of glycolysis, but only had a local effect on intracellular metabolite concentrations, and did not affect final ethanol titer. Results: In this study, we substituted PP i -pfk with ATP-pfk, deleted the other PPi-requiring glycolytic gene pyruvate:phosphate dikinase (ppdk), and expressed a soluble pyrophosphatase (PPase) and pyruvate kinase (pyk) genes to engineer PP i -free glycolysis in C. thermocellum. We demonstrated a decrease in the reversibility of the PFK reaction, higher levels of lower glycolysis metabolites, and an increase in ethanol titer by an average of 38% (from 15.1 to 21.0 g/L) by using PP i -free glycolysis. Conclusions: By engineering PP i -free glycolysis in C. thermocellum, we achieved an increase in ethanol production. These results demonstrate that optimizing the thermodynamic landscape through metabolic engineering can enhance product titers. While further increases in ethanol titers are necessary for commercial application, this work represents a significant step toward engineering glycolysis in C. thermocellum to increase ethanol titers.

09 BIOMASS FUELS↗
DOE OSTI2021

Integration Roadmap for Multi-Scale, Multi-Physics Mass Accountancy in Molten Salt Reactors

The objective of the integration roadmap is to describe the necessary physics required and a plan for modeling and simulation approach for predicting mass accountancy in molten salt reactors on an engineering scale. The thermophysical properties and the underlying thermodynamics are fundamental inputs. Therefore, the modeling will span length scales from first principles calculations to the engineering scale. The intention is to predict where material accumulates in a reactor core and loop and to understand perturbations on the systems level, for example the downstream effects from a turbine failure

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Autonomous quantum absorption refrigerators

Here, we propose a quantum absorption refrigerator using the quantum physics of resonant tunneling through quantum dots. The cold and hot reservoirs are fermionic leads, tunnel coupled via quantum dots to a central fermionic cavity, and we propose configurations in which the heat absorbed from the (very hot) central cavity is used as a resource to selectively transfer heat from the cold reservoir on the left to the hot reservoir on the right. Heat transport in the device is particle-hole symmetric; we find two regimes of cooling as a function of the dot energies—symmetric with respect to the Fermi energy of the reservoirs—and we associate them with heat transfer by electrons above the Fermi level and holes below the Fermi level. We also discuss optimizing the cooling effect by fine-tuning the energy of the dots as well as their linewidth and characterize regimes where the transport is thermodynamically reversible such that the Carnot coefficient of performance is achieved with zero cooling power delivered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗