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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A New Analytical Expression for Estimating the Adiabatic Temperature Rise in Lithium-Ion Batteries During High-Power Pulses

A coupled, thermal-electrochemical model is used to explain why the Joule heating assumption (i.e., I 2 R) does not provide a good representation of the temperature rise during high power pulses in lithium-ion batteries, even in cases where the reversible heat generation can be neglected. The poor agreement occurs because the internal resistance changes during the pulse due to the opposing effects of mass transport in the electrolyte, which raises the resistance, and heat generation (temperature rise), which lowers the resistance. These insights are used to propose a new analytical expression for predicting the temperature rise during adiabatic pulses with limited experimental and physical data. The expression accounts for thermal effects using a Taylor series expansion of an Arrhenius-type equation. It accounts for transport effects using an approximate solution to the one-dimensional diffusion equation. The new expression is shown to accurately estimate the simulated, adiabatic temperature rise across a range of loadings (1 to 4 mAh cm -2 ) and C-rates (1C to 10C) for cells containing LiNi 0.5 Mn 0.3 Co 0.2 O 2 positive electrodes and graphite negative electrodes. In conclusion, it is also shown to accurately estimate the experimental, adiabatic temperature rise measured for cells with LiFePO 4 positive electrodes and mesocarbon negative electrodes with minimal changes to the fitted parameters.

25 ENERGY STORAGE↗
DOE OSTI2024

Operando Investigation of the Molecular Origins of Dipole Switching in P(VDF‐TrFE‐CFE) Terpolymer for Large Adiabatic Temperature Change

Abstract Relaxor ferroelectric polymers exhibiting a giant electrocaloric effect (ECE) can potentially be used to create next‐generation solid‐state coolers. Under an electric field, poly(vinylidene fluoride‐trifluoroethylene‐chlorofluoroethylene) terpolymer goes through a large dipolar entropy change producing a high adiabatic temperature change (Δ T ECE ). This work resolves the molecular origins of the large entropy change behind the electric field‐induced dipole switching. A Fourier transform infrared spectroscopy equipped with a high voltage source is used to operandoly observe the characteristic molecular vibrational modes. A short‐range trans (T) conformation of the CF 2 ‐CH 2 dyads interrupted by a gauche (G) conformation, e.g., TTTG in the terpolymer chain, undergoes a dynamic transformation that leads to a corresponding Δ T ECE whenever an electric field is applied. The molecular dynamics simulation also proves that the energy barrier that the transformation from TTTGs into a long T sequence overcomes is smaller than that for all other conformations. A mixed solvent system is used to obtain T3G‐enriched terpolymer films exhibiting a 4.02 K Δ T ECE at 60 MV m −1 and these films are employed to manufacture a 2‐layer‐cascaded cooling device that achieves a 6.7 K temperature lift, the highest reported value for a 2‐layer cascaded device made of fluoropolymers.

Zhu, Yuan↗
DOE OSTI2024

Large adiabatic temperature change and magnetic frustration in triangular lattice antiferromagnet Dy 2 IrSi 3

While previous studies reveal that the formation of polycrystalline R 2 TX 3 (R = rare-earth, T = transition metal, X = p-block element) type compounds with T = Ir and Co is not achievable without deliberate introduction of atomic vacancies of Ir/Co and Si, here we report successful synthesis of Dy 2 IrSi 3 with fully stoichiometric ratio of constituent elements. An antiferromagnetic transition is manifested in the compound at 6.6 K where only about 50 % of Dy spins take part, while the rest remain in highly frustrated state due to edge-sharing triangular lattice geometry. The magnetic frustration is conclusively probed through magnetization, heat capacity and magnetocaloric study and the frustration parameter (f = |θ p |/T N , θ p , T N being Curie-Weiss and Néel temperatures, respectively) in this case is as large as ~ 3. An additional cluster-glass type transition at ~2.8 K observed in this system has likely been originated due to this magnetic frustration. The magnetocaloric effect reveals an adiabatic temperature change of ~7.5 K for 70 kOe magnetic field, which is one of the largest values reported in intermetallic compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Investigation of a thermocapacitive cycle by aqueous supercapacitors for multifunctional heat pump and energy storage

Thermocapacitive cycles are promising thermal and energy storage cycles using supercapacitors, which can achieve thermal efficiencies over 50% of the Carnot limit. There is a lack of work investigating the use of thermocapacitive effects in practical heat pumps. Here, this paper explores the design of thermocapacitive cells with higher temperature changes to be better suited for heat pumping applications. To evaluate the cell designs on temperature changes, pouch type cells are prototyped and modeled, and tested using a micro-calorimeter. A peak adiabatic temperature span of a LiCl aqueous cell is 2.7 °C. By arranging the cells in a cascade manner, the projected adiabatic temperature span can reach up to 12 °C with a heating density of 15 kW m −3 and an energy storage density of 0.83 kWh m −3 . Models predict that this could be increased to 30 °C and 1.65 kWh m −3 through improvements to cell capacitance and thermopower. Incorporating the energy storage capabilities into heating and cooling devices can be beneficial to building thermal management as energy storage becomes increasingly important for energy system integration.

25 ENERGY STORAGE↗
DOE OSTI2022

Magnetocaloric response with significant mechanical efficiency in frustrated intermetallic compound $\mathrm{Pr_{2}Co_{0.86}Si_{2.88}}$

We report magnetically frustrated materials are considered as a promising unconventional members of caloric materials. Here, the magnetocaloric properties of the frustrated Pr 2 Co 0.86 Si 2.88 have been investigated and discussed with the aid of density functional theory (DFT) calculations. The material exhibits a magnetic entropy change (-ΔS M ) of 13.1 J/kg-K for ΔH = 70 kOe around low-temperature transition T L ~ 4 K associated with the antiferromagnetic coupling between localized Pr-4f and itinerant Co-3d moments. Despite the absence of any long-range magnetic order, the obtained - ΔS M is one of the highest among the known Pr-based good magnetocaloric materials at cryogenic temperature range. It also exhibits a relative cooling power (RCP) of ~ 201 J/kg and an adiabatic temperature change of 6.3 K around T L at 70 kOe. Moreover, the compound also exhibits a high mechanical efficiency and moderate electrical efficiency, being beneficial for possible technological applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Asymmetries in cloud microphysical properties ascribed to sea ice leads via water vapour transport in the central Arctic

To investigate the influence of sea ice openings like leads on wintertime Arctic clouds, the air mass transport is exploited as a heat and humidity feeding mechanism which can modify Arctic cloud properties. Cloud microphysical properties in the central Arctic are analysed as a function of sea ice conditions during the Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition in 2019–2020. The Cloudnet classification algorithm is used to characterize the clouds based on remote sensing observations and the atmospheric thermodynamic state from the observatory on board the research vessel (RV) Polarstern. To link the sea ice conditions around the observational site with the cloud observations, the water vapour transport (WVT) being conveyed towards RV Polarstern has been utilized as a mechanism to associate upwind sea ice conditions with the measured cloud properties. This novel methodology is used to classify the observed clouds as coupled or decoupled to the WVT based on the location of the maximum vertical gradient of WVT height relative to the cloud-driven mixing layer. Only a conical sub-sector of sea ice concentration (SIC) and the lead fraction (LF) centred on the RV Polarstern location and extending up to 50 km in radius and with an azimuth angle governed by the time-dependent wind direction measured at the maximum WVT is related to the observed clouds. We found significant asymmetries for cases when the clouds are coupled or decoupled to the WVT and selected by LF regimes. Liquid water path of low-level clouds is found to increase as a function of LF, while the ice water path does so only for deep precipitating systems. Clouds coupled to WVT are found to generally have a lower cloud base and larger thickness than decoupled clouds. Thermodynamically, for coupled cases the cloud-top temperature is warmer and accompanied by a temperature inversion at the cloud top, whereas the decoupled cases are found to be closely compliant with the moist adiabatic temperature lapse rate. The ice water fraction within the cloud layer has been found to present a noticeable asymmetry when comparing coupled versus decoupled cases. This novel approach of coupling sea ice to cloud properties via the WVT mechanism unfolds a new tool to study Arctic surface–atmosphere processes. With this formulation, long-term observations can be analysed to enforce the statistical significance of the asymmetries. Furthermore, our results serve as an opportunity to better understand the dynamic linkage between clouds and sea ice and to evaluate its representation in numerical climate models for the Arctic system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Uncertainty in Reconstructing Paleo‐Elevation of the Antarctic Ice Sheet From Temperature‐Sensitive Ice Core Records

Paleotemperature reconstructions from ice cores are mixed signals of changes in climate and ice‐surface elevation. A common, temperature‐based paleoaltimetry method suggests these signals can be disentangled by comparing two proxy locations with similar climates. The difference between the records is assumed to be due to elevation, which is estimated by scaling the temperature difference by a lapse rate. We investigate the uncertainty associated with this approach using a case study of the Antarctic Ice Sheet during the Last Glacial Maximum. From an ensemble of climate simulations, we extract modeled temperatures at locations of real ice cores. We find uncertainty on the order of hundreds of meters that results from spatial heterogeneity in non‐adiabatic temperature change, which itself stems in part from elevation‐induced atmospheric circulation change. Our findings suggest that caution is needed when interpreting temperature‐based paleoaltimetry results for ice sheets.

58 GEOSCIENCES↗
DOE OSTI2024

Study on the magnetothermal properties of the D y 1 - x T b x A l 2 series of compounds

Here, in this work, we developed a theoretical model Hamiltonian, in the mean field approximation, to describe the magnetic and magnetocaloric behavior of the series of compounds Dy 1-x Tb x Al 2 (x = 0.00, 0.15, 0.25, 0.30, 0.35, 0.40 and 0.75). We adjusted the exchange parameters λ DyDy , λ TbTb , and λ DyTb to obtain the spin reorientation temperatures (T SR ) and the critical temperature (T C ) for each compound in the series. The results obtained by the Hamiltonian model agree satisfactorily with the experimental results. The heat capacity curves with and without an applied magnetic field, adiabatic temperature variation and isothermal entropy variation were modeled and compared with the experimental data. As the experimental results show, our model was also able to reproduce the change in the spin reorientation process: a first order spin reorientation transition appears for concentrations x = 0.15, 0.25, 0.30, 0.35, and no spin reorientation transitions after x = 0.40.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Abnormal grain growth of 68Cu–16Al–16Zn alloys for elastocaloric cooling via cyclical heat treatments

Abstract Cu-based superelastic shape memory alloys are promising for low-stress elastocaloric cooling. We have synthesized bulk alloys of 68Cu–16Al–16Zn under different conditions in order to promote its grain growth and enhance its elastocaloric properties. High-temperature x-ray diffraction of untreated 68Cu–16Al–16Zn alloy showed that the phase boundary between the α + β mixed phases and the high temperature phase ( β phase) was between 973 K and 1023 K. Based on this result, the 68Cu–16Al–16Zn alloy was heated and cooled in a furnace repeatedly between 773 K and 1173 K. The maximum grain size after heat treatment of the ingot rolled to 67% reached 11.1 mm. The latent heat of the martensitic transformation after grain growth was 6.3 J g −1 , which is higher than the previously reported value for the compound. The stress–strain curve of 68Cu–16Al–16Zn rolled to 67% rolling with cyclical heat treatments showed a maximum stress of 106 MPa at 4.5% strain, with adiabatic temperature change of 5.9 K in heating during stress loading and 5.6 K in cooling in stress removal. Furthermore, no fatigue in the stress–strain behavior was observed up to at least 60 000 mechanical cycles at 2% strain.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High Magnetic Anisotropy and Magnetocaloric Effects in Single-Crystal Cr 2 Te 3

Here, we report a systematic investigation of anisotropic magnetocaloric effects in single-crystal Cr 2 Te 3 . Single-crystal samples are synthesized by chemical vapor transport and characterized by X-ray and Laue diffraction methods. The maximum magnetic entropy change –ΔS M max is 4.50 J kg –1 K –1 for the easy c-axis (3.36 J kg –1 K –1 for the hard axis along ab-plane), and the relative cooling power (RCP) is 296.7 J kg –1 for the easy c-axis (183.84 J kg –1 for the hard axis along ab-plane) for a magnetic field change of 9 T near the Curie temperature. The magneto-crystalline anisotropy constant K u is estimated to be 580.12 kJ m –3 at 140 K, decreasing to 148.60 kJ m –3 at 168 K. Meanwhile, the maximum of the rotational magnetic entropy change –ΔS M R (T, H) between the c-axis and the ab-plane is about 1.14 J kg –1 K –1 for magnetic-field change of 9 T. The critical exponents are estimated by analyzing magnetocaloric effects, which indicate a 2D-Ising type magnetic system. The accuracy of estimated critical exponents is verified by scaling analysis. The maximum magnetic entropy change –ΔS M max ≈ 5.25 J kg –1 K –1 (along the c-axis) and the corresponding adiabatic temperature change ΔT ad ≈ 3.31 K (along the c-axis) are estimated by analyzing heat capacity measurements with a magnetic field up to 9 T.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Magnetic frustration driven by conduction carrier blocking in Nd 2 Co 0.85 Si 2.88

The intermetallic compound Nd 2 Co 0.85 Si 2.88 having a triangular lattice could be synthesized in single phase only with defect crystal structure. Investigation through different experimental techniques indicate the presence of two magnetic transitions in the system. As verified experimentally and theoretically, the high-temperature transition $T_H$ ~ 140 K is associated with the development of ferromagnetic interaction between itinerant Co moments, whereas the low-temperature transition at $T_L$ ~ 6.5 K is due to the coupling among Nd–4$\textit{f}$ and Co–3$\textit{d}$ moments, which is antiferromagnetic in nature. Detailed studies of temperature-dependent dc magnetic susceptibility, field dependence of isothermal magnetization, nonequilibrium dynamical behavior, viz., magnetic relaxation, aging effect, magnetic-memory effect, and temperature dependence of heat capacity, along with density functional theory (DFT) calculations, suggest that the ground state is magnetically frustrated spin glass in nature, having competing magnetic interactions of equivalent energies. DFT results further reveal that the 3$\textit{d}$/5$\textit{d}$-conduction carriers are blocked in the system and act as a barrier for the 4$\textit{f}$–4$\textit{f}$ RKKY interactions, resulting in spin frustration. Presence of vacancy defects in the crystal are also conducive to the spin frustration. This is an unique mechanism of magnetic frustration, not emphasized so far in any of the ternary $R_2TX_3$ ($\textit{R}$ = rare earth, $\textit{T}$ = transition elements, and $\textit{X}$ = Si, Ge, In) type compounds. Due to the competing character of the itinerant 3$\textit{d}$ and localized 4$\textit{f}$ moments, the compound exhibits anomalous field dependence of magnetic coercivity. Further, the system also exhibits a considerable magnetic entropy change of –Δ$S_M$ ~ 13.3 J/kg K with a relative cooling power (RCP) of 220 J/kg and adiabatic temperature change $ΔT_{\text{ad}}$ of 6 K for magnetic field change of 70 kOe.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Magnetic ordering in Eu 2 In and Eu 2 Sn

Eu 2 In and Eu 2 Sn crystallize in the orthorhombic Co 2 Si-type structure (oP12, Pnma, No. 62) with In and Sn atoms occupying one 4c site and the Eu atoms filling two other 4c sites. Eu 2 In has a nearly ideal first-order magnetostructural transition (FOMT) at 55 K with a hysteresis of less than 0.1 K, a large entropy change and an adiabatic temperature change of 5.0 K in a field of 2 T. The anhysteretic nature of the FOMT is likely due to there being no change in cell symmetry and relatively small changes in the lattice parameters. There is no magnetostructural transition in Eu2Sn. In this work we present the results of powder neutron diffraction, magnetization, and Eu Mössbauer spectroscopy aimed to investigate the nature of magnetic order for both Eu 2 In and Eu 2 Sn. The Eu Mössbauer spectrum of Eu 2 In at 5 K shows two equal area components, consistent with Eu occupying two equal multiplicity crystallographic sites. However, the different hyperfine fields (B) of 27 T and 17 T suggest that the magnetic environments of the Eu moments on the two 4c sites are different. Neutron diffraction data at 2.5 K show that in Eu 2 In the order is ferromagnetic, with Eu moments on both Eu sites oriented parallel to the a-axis; moment values of 6.8 μB and 6.5 μB were found. For Eu 2 Sn measurements find two antiferromagnetic transitions, which are corroborated by neutron diffraction. Analysis of density-functional theory calculations shows negligible energy difference between differing magnetic configurations, indirectly supporting stability of multiple magnetic structures observed experimentally. While the transition at T N1 = 30 K corresponds to the formation of a simple k 1 = 0 antiferromagnetic structure with Eu-moments pointing along the b-axis, at T N2 = 13 K a coexisting second magnetic order with k 2 = [0, ½, ½] appears.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unveiling the thermite-driven lithium fire ignition in solid-state batteries

Here, this study challenges the assumption of the non-flammability of lithium metal all-solid-state batteries (LiSSBs) and other lithium metal batteries without flammable electrolytes. Through thermodynamic calculations and ex situ experiments, we reveal for the first time the risk of thermite reactions between lithium metal and LiFePO 4 in both charged and discharged states. Reactivity is worsened by excess lithium metal in the cell, reaching final maximum adiabatic temperatures of 2,500°C in the charged state, which is hot enough to boil lithium. The thermite reaction triggers spontaneously at 500°C, with poor surface contact, while increasing surface contact through mixing initiates the reaction at room temperature in an inert environment. Despite its fast kinetics, this reaction is transport limited due to lithium passivation, leading to long burn times and reignition risks. Given the risk of lithium metal contacting the cathode during failure, understanding these reactions is crucial for ensuring the safe deployment of LiSSBs.

LiFePO4↗
DOE OSTI2024

Predictive Modeling of NOx Emissions from Lean Direct Injection of Hydrogen and Hydrogen/Natural Gas Blends Using Flame Imaging and Machine Learning

This research paper explores the use of machine learning to relate images of flame structure and luminosity to measured NOx emissions. Images of reactions produced by 16 aero-engine derived injectors for a ground-based turbine operated on a range of fuel compositions, air pressure drops, preheat temperatures and adiabatic flame temperatures were captured and postprocessed. The experimental investigations were conducted under atmospheric conditions, capturing CO, NO and NOx emissions data and OH* chemiluminescence images from 27 test conditions. The injector geometry and test conditions were based on a statistically designed test plan. These results were first analyzed using the traditional analysis approach of analysis of variance (ANOVA). The statistically based test plan yielded 432 data points, leading to a correlation for NOx emissions as a function of injector geometry, test conditions and imaging responses, with 70.2% accuracy. As an alternative approach to predicting emissions using imaging diagnostics as well as injector geometry and test conditions, a random forest machine learning algorithm was also applied to the data and was able to achieve an accuracy of 82.6%. This study offers insights into the factors influencing emissions in ground-based turbines while emphasizing the potential of machine learning algorithms in constructing predictive models for complex systems.

08 HYDROGEN↗
DOE OSTI2023

Emissions and Flame Structure Assessment of Aeroengine Micromixing Injectors for Lean Direct Injection of Hydrogen and Hydrogen/Natural Gas Blends

Abstract The present study focuses on whether adapting low emissions liquid fuel injection concepts can be applied to gaseous mixtures. The goal is to develop an injector with specific geometric characteristics that will achieve the lowest emissions. This is conducted by evaluating emissions and flame diagnostics on a set of test hardware that has been developed for combustion of pure hydrogen and hydrogen/methane mixtures. The current test hardware adapts lean direct injection concepts from aeroengine injectors to a ground-based engine based on target flows associated with a Solar Turbines Industrial Engine gas turbine. A statistical test plan was developed to assess these geometric characteristics using a three level Box Behnken design. The test plan investigates the effect of injector flow splits, air swirl, fuel swirl, pressure drop, preheat temperature, fuel composition, and the adiabatic flame temperature on the flame structure and emissions performance. A total of 16 injectors were considered for a total of 688 test points for emission and imaging data. Emissions data were reported on a mass basis in ng/J and chemical reactor network analysis were conducted to further interpret emissions behavior. Images were also captured to analyze the flame structure features of interest including reaction volume, flame length, flame spread, and flame width. With these results, a predictive model for emissions was made to conclude the most optimal injector configuration is to have the highest level of air split (more volume of air through the injector plate versus the injector) and air swirl angle for both methane and hydrogen gas mixtures. The predictive emissions level for all of these cases were below 10 ng/J.

08 HYDROGEN↗
DOE OSTI2023

Evolution of titanium particle combustion in potassium perchlorate and air

Understanding titanium particle combustion processes is critical not only for characterizing existing pyrotechnic systems but also for creating new igniter designs. In order to characterize titanium particle combustion processes, morphologies, and temperatures, simultaneous spatially-resolved electric field holography and imaging pyrometry techniques were used to capture post-ignition data at up to 7 kHz. Due to the phase and thermal distortions present in the combustion cloud, traditional digital in-line holography techniques fail to capture accurate data. Here in this work, electric field holography techniques are used in order to cancel distortions and capture the three-dimensional spatial locations and diameters of the particles. In order to estimate the projected surface temperatures of the titanium particles, an imaging pyrometry method that ratios emission at 750 and 850 nm is utilized. Using these diagnostics, joint statistics are collected for particle size, morphology, velocity, and temperature. Results show that, early in the combustion process, the titanium particles are primarily oxidized by potassium perchlorate inside the igniter cup, resulting in projected surface temperatures near 3000 K. Later in the process, the particles interact with ambient air, resulting in lower surface temperatures around 2400 K and the formation of flame zones. These results are consistent with adiabatic flame temperature predictions as well as particle morphology observations of a titanium core with a TiO 2 surface. Late stage particle expansion, star fragmentation, and molten droplet breakup events are also observed using the time-resolved morphology and temperature diagnostics. These results illustrate the different stages of titanium particle combustion in pyrotechnic environments, which can be used to inform improvements in next-generation igniters.

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

Flame kinetics at scramjet-engine-relevant conditions: Role of prompt dissociation of weakly-bound radicals

Combustion in high-speed ram-based propulsion engines occurs under distinct thermodynamic conditions of high reactant temperatures (greater than 1000 K) and relatively low pressures (<5 atm). There is a lack of fundamental flame measurements at such conditions that result in adiabatic flame temperatures (T ad ) exceeding 2500 K. In this work, we have measured laminar flame speeds of oxygen-enriched CH 4 /oxidizer mixtures at sub-atmospheric conditions to probe kinetics at high T ad using the isobaric spherically expanding flame approach. Simulations with recent kinetic models revealed increasing differences between data and model predictions with increasing T ad , reaching up to 25 %. Kinetic analyses reveal that at the thermodynamic conditions in these O 2 -enriched flames, i.e., lower pressures and higher T ad , the effects of HCO prompt dissociation are accentuated. In addition to HCO, the prompt dissociations of CH 2 OH and C 2 H 5 are also considered. Here, the prompt dissociations of all three radicals were evaluated and their effects considered in flame speed simulations. Reaction path analysis for the present flames revealed that approximately half of the reaction flux for HCO formation undergoes prompt dissociation to H + CO. Furthermore, these analyses also revealed that the pathways and sensitive reactions are similar between oxygen-enriched fuel/oxidizer mixtures and preheated fuel/air mixtures, if both have similar T ad . Thus, flames of oxygen-enriched mixtures could be a surrogate to probe the flame chemistry of highly preheated mixtures at relatively low pressures that are often encountered in ram-based propulsion engine combustors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗