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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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Ionic Peltier effect in Li-ion electrolytes

The coupled transport of charge and heat provide fundamental insights into the microscopic thermodynamics and kinetics of materials. We describe a sensitive ac differential resistance bridge that enables measurements of the temperature difference on two sides of a coin cell with a resolution of better than 10 μK. We use this temperature difference metrology to determine the ionic Peltier coefficients of symmetric Li-ion electrochemical cells as a function of Li salt concentration, solvent composition, electrode material, and temperature. The Peltier coefficients Π are negative, i.e., heat flows in the direction opposite to the drift of Li ions in the applied electric field, large, –Π > 30 kJ mol –1 , and increase with increasing temperature at T > 300 K. The Peltier coefficient is approximately constant on time scales that span the characteristic time for mass diffusion across the thickness of the electrolyte, suggesting that heat of transport plays a minor role in comparison to the changes in partial molar entropy of Li at the interface between the electrode and electrolyte. Here, our work demonstrates a new platform for studying the non-equilibrium thermodynamics of electrochemical cells and provides a window into the transport properties of electrochemical materials through measurements of temperature differences and heat currents that complement traditional measurements of voltages and charge currents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

First-Principles Calculations of Thermoelectric Transport Properties of Quaternary and Ternary Bulk Chalcogenide Crystals

Chalcogenide crystals have a wide range of applications, especially as thermoelectric materials for energy conversion. Thermoelectric materials can be used to generate an electric current from a temperature gradient based on the Seebeck effect and based on the Peltier effect, and they can be used in cooling applications. Using first-principles calculations and semiclassical Boltzmann theory, we have computed the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor, and figure of merit of 30 chalcogenide crystals. A Quantum Espresso package is used to calculate the electronic properties and locate the Fermi level. The transport properties are then calculated using the BoltzTraP code. The 30 crystals are divided into two groups. The first group has four crystals with quaternary composition (A 2 BCQ 4 ) (A = Tl; B = Cd, Hg; C = Si, Ge, Sn; Q = S, Se, Te). The second group contains 26 crystals with the ternary composition (A’B’Q 2 ) (A’ = Ag, Cu, Au, Na; B’ = B, Al, Ga, In; Q = S, Se, Te). Among these 30 chalcogenide crystals, the results for 11 crystals: Tl 2 CdGeSe 4 , Tl 2 CdSnSe 4 , Tl 2 HgSiSe 4 , Tl 2 HgSnS 4 , AuBSe 2 , AuBTe 2 , AuAlTe 2 , AuGaTe 2 , AuInTe 2 , AgAlSe 2 , and AgAlTe 2 are revealed for the first time. In addition, temperature-dependent transport properties of pure and doped AgSbSe 2 and AgSbTe 2 crystals with dopant compositions of AgSb 0.94 Cd 0.06 Te 2 and AgSbTe 1.85 Se 0.15 were explored. These results provide an excellent database for bulk chalcogenides crucial for a wide range of potential applications in renewable energy fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simulating Thermoelectric Devices Using the MOOSE Framework

Thermoelectric generators (TEG) are devices that generate energy by converting heat into electricity or provide cooling via the Peltier effect. This feature of thermoelectric devices originates from the Seebeck, Peltier, Thomson, and Joule heating effects. TEGs can be applied in energy and thermal management systems such as waste heat recovery and refrigeration, respectively. Thermoelectric device design is influenced by the material selection and the device's geometry operating conditions. Therefore, predicting, verifying, and validating thermoelectric device performance using simulations tools is essential to deploying thermoelectric devices in industry. The Multiphysics Object-Oriented Simulation Environment (MOOSE) Framework is an open-source simulation tool capable of modeling simple to complex systems. In this work, we demonstrate MOOSE's thermoelectric device modeling capabilities by simulating a unicouple, module, and exhaust gas recovery system. The Seebeck, Peltier, Thomson, and Joule heating physics are implemented into MOOSE. The MOOSE thermoelectric physics were thoroughly verified and validated using published COMSOL® results and experimental data. In addition, thermoelectric modules were integrated into an exhaust gas recovery system using the MOOSE MultiApp function as a demonstration of the model's ability. The verification and validation results and exhaust gas heat recovery system showcases MOOSE's capability to model thermoelectric devices and integrate these devices into practical energy systems.

42 - ENGINEERING↗

An Advanced Cooling Device for Concentrated Photovoltaic Systems

Concentrated photovoltaics (CPV) have the potential to significantly enhance the energy conversion utilization of solar panels and reduce solar generation costs, making them a crucial area of advancement in solar power generation technology. However, the concentration of sunlight can lead to overheating of solar panels, resulting in a notable reduction in both the efficiency of solar power generation and the lifespan of the panels. This challenge remains the predominant technical hurdle that hinders the application of concentrated photovoltaic power generation technology. In this study, we propose a new cooling method for concentrated photovoltaic power generation systems via an integrated approach of incorporating Phase-Change Thermal Storage (PCTS) and Thermoelectric Generator (TEG) technology. This new method not only enhances the overall system's electricity generation efficiency but also effectively resolves the technical challenge of concentrated photovoltaic panel overheating issues, ensuring the continuity of concentrated photovoltaic power generation and extending the lifespan of solar panels and their components. In order to make full use of the wasted heat generated by photovoltaic power generation and effectively improve the power generation efficiency of the system, this work developed a phase change heat storage device based on a phase change material. This device uses the temperature difference between day and night to recover wasted heat from photovoltaic power generation. Through integration with the thermoelectric power generation system, thermal energy can be converted into electrical energy. In addition, the Peltier effect of thermoelectric materials is used to construct a photovoltaic panel overheating protection system, which significantly improves the reliability and service life of the system.

14 SOLAR ENERGY↗

An Advanced Cooling Device for Concentrated Photovoltaic Systems

Concentrated photovoltaics (CPV) have the potential to significantly enhance the energy conversion utilization of solar panels and reduce solar generation costs, making them a crucial area of advancement in solar power generation technology. However, the concentration of sunlight can lead to overheating of solar panels, resulting in a notable reduction in both the efficiency of solar power generation and the lifespan of the panels. This challenge remains the predominant technical hurdle that hinders the application of concentrated photovoltaic power generation technology. In this study, we propose a new cooling method for concentrated photovoltaic power generation systems via an integrated approach of incorporating Phase-Change Thermal Storage (PCTS) and Thermoelectric Generator (TEG) technology. This new method not only enhances the overall system's electricity generation efficiency but also effectively resolves the technical challenge of concentrated photovoltaic panel overheating issues, ensuring the continuity of concentrated photovoltaic power generation and extending the lifespan of solar panels and their components. In order to make full use of the wasted heat generated by photovoltaic power generation and effectively improve the power generation efficiency of the system, this work developed a phase change heat storage device based on a phase change material. This device uses the temperature difference between day and night to recover wasted heat from photovoltaic power generation. Through integration with the thermoelectric power generation system, thermal energy can be converted into electrical energy. In addition, the Peltier effect of thermoelectric materials is used to construct a photovoltaic panel overheating protection system, which significantly improves the reliability and service life of the system.

Gou, Yimeng↗

Polarity dependent heating at the phase interface in metal-insulator transitions

We show that in a model of a metal photoexcited by a transient pump pulse resonant with a phonon mode, the absolute dc conductivity may become negative, depending on the interplay between the electronic structure, the phonon frequency, and the pump intensity. The analysis includes the effects of inelastic scattering and thermal relaxation. Results for the time evolution of the negative conductivity state are presented; the associated nonequilibrium physics may persist for long times after the pulse. Furthermore, our findings provide a theoretical justification for previously proposed phenomenology and indicate new routes to the generation and exploration of intrinsically nonequilibrium states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations

elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron–phonon Boltzmann transport equations from first principles. Using results from density functional and density functional perturbation theory as inputs, it can calculate the effect of the non-equilibrium phonons on the electronic transport (phonon drag) and non-equilibrium electrons on the phononic transport (electron drag) in a fully self-consistent manner and obeying the constraints mandated by thermodynamics. It can calculate the lattice, charge, and thermoelectric transport coefficients for the temperature gradient and electric fields, and the effect of the mutual electron–phonon drag on these transport properties. The code fully exploits the symmetries of the crystal and the transport-active window to allow the sampling of extremely fine electron and phonon wave vector meshes required for accurately capturing the drag phenomena. The corray feature of modern Fortran, which offers native and convenient support for parallelization, is utilized. The code is compact, readable, well-documented, and extensible by design.

electron drag↗

The evidence of N = 16 shell closure and β -delayed neutron emission from 25 F

We measured the β -delayed neutron emission from 25 F for the first time at the Facility for Rare Isotope Beams (FRIB). Using combined neutron and γ -ray detector systems of the FRIB Decay Station Initiator (FDSi), we observed β -decay transitions populating neutron unbound states between 4.2 and 8 MeV in 25 Ne. The experimental results led to the revision of the β -decay half-life and β -delayed neutron-emission probability of 25 F. The β -decay strength distribution of 25 F extracted from the data agrees with the shell-model predictions using the USDB and SDPF-M effective interactions. This result indicates that the spherical neutron shell gap persists in 25 F and 25 Ne.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Produced water softening using high-pH catholyte from brine electrolysis: reducing chemical transportation and environmental footprints

This study evaluates the benefits of using brine electrolysis for generating caustic soda (NaOH) and free chlorine for on-site produced water (PWs 1 ) treatment. A two-compartment electrochemical cell was shown to generate NaOH solutions (pH > 12, faradic efficiency 93%) and chlorine (faradic efficiency 32%) from a NaCl brine solution at a current density of 10 mA/cm2. The catholyte was used for softening field-collected PWs. The degree of Mg removal depends mostly on the catholyte/PW mixture pH with pH 11 achieving >90% removal. Ca removal is poor (<10%) due to low bicarbonate alkalinity in the PWs. Soda ash alone at a dose equivalent to the total hardness of the PWs helps CaCO3 precipitation and Ca removal (>90%). The combined treatment of the catholyte and a reduced quantity of soda ash achieves better or comparable Ca removal compared to the full stoichiometric amounts of soda ash alone. Ba and Sr removal patterns closely follow those of Ca, suggesting co-precipitation of these cations as the primary removal mechanism. Organic removal is negligible during chemical softening; however, activated carbon filtration achieves >90% of total organic carbon (TOC) removal in all PWs. A treatment scheme is proposed for field generation of caustic soda and chlorine from PW. The economic analysis demonstrates the significant cost-effectiveness of the approach compared to purchasing the NaOH.

42 ENGINEERING↗

Thermoelectric coolers for high-power-density 3D electronics heat management

Future advancements in three-dimensional (3D) electronics require robust thermal management methodology. Thermoelectric coolers (TECs) are reliable and solid-state heat pumping devices with high cooling capacity that can meet the requirements of emerging 3D microelectronic devices. In this work, we first provide the design of TECs for electronics cooling using a computational model and then experimentally validate the main predictions. Key device parameters such as device thickness, leg density, and contact resistance were studied to understand their influence on the performance of TECs. Our results show that it is possible to achieve high cooling power density through optimization of TE leg height and packing density. Scaling of TECs is shown to provide ultra-high cooling power density.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Cost-efficient copper-nickel alloy for active cooling applications

It is recently proposed that active (Peltier) and passive (conductive) cooling could be combined to design highly-efficient thermal conductors as active heat sinks. Here we study the potential of low-cost copper-nickel alloys for active cooling applications. We show that for this application, copper-nickel alloys prepared using industrial-grade powders to lower the manufacturing cost, are as good as copper-nickel alloys made out of high purity metals. Furthermore, directed energy deposition, a type of additive manufacturing, can produce copper-nickel alloys which have about 10 percent lower thermoelectric power factor compared to mechanical-alloying methods but have larger thermal conductivity values, hence, possessing similar effective thermal conductivity values, reaching 403 W m -1 K -1 at 390K. Much larger values are expected at higher temperatures. The usage of additive manufacturing enables complex geometries and large-scale production.

36 MATERIALS SCIENCE↗

Anti-Icing Coatings using Ionomer Film Layer Structuring

This research effort examined the application of Nafion polymers in alcohol solvents as an anti-ice surface coating, as a mixture with hydrophilic polymers and freezing point depressant salt systems. Co-soluble systems of Nafion, polymer and salt were applied using dip coating methods to create smooth films for frost observation over a Peltier plate thermal system in ambient laboratory conditions. Cryo-DSC was applied to examine freezing events of the Nafion-surfactant mixtures, but the sensitivity of the measurement was insufficient to determine frost behavior. Collaborations with the Fog Chamber at Sandia-Albuquerque, and in environmental SAXS measurements with CINT-LANL were requested but were not able to be performed under the research duration. Since experimental characterization of these factors is difficult to achieve directly, computational modeling was used to guide the scientific basis for property improvement. Computational modeling was performed to improve understanding of the dynamic association between ionomer side groups and added molecules and deicing salts. The polyacrylic acid in water system was identified at the start of the project as a relevant system for exploring the effect of varying counterions on the properties of fully deprotonated polyacrylic acid (PAA) in the presence of water. Simulations were modeled with four different counterions, two monovalent counterions (K+ and Na+) and two divalent counterions (Ca2+ and Mg2+). The wt% of PAA in these systems was varied from ~10 to 80 wt% PAA for temperatures from 250K to 400K. In the second set of simulations, the interpenetration of water into a dry PAA film was studied for Na+ or Ca2+ counterions for temperatures between 300K and 400K. The result of this project is a sprayable Nafion film composite which resists ice nucleation at -20 °C for periods of greater than three hours. It is composed of Nafion polymer, hydrophilic polyethylene oxide polymer and CaCl2 anti-ice crosslinker. Durability and field performance properties remain to be determined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A High-Throughput MEMS-Based Differential Scanning Calorimeter for Direct Thermal Characterization of Antibodies

Calorimeters, which can be used for rapid thermal characterization of biomolecules, are getting intense attention in drug development. This paper presents a novel MEMS-based differential scanning calorimeter (DSC) for direct thermal characterization of protein samples. The DSC consisted of a pair of temperature sensors made by vanadium oxide (VOx) film with a temperature coefficient of resistivity of –0.025/K at 300 K, a microfluidic device with high thermal insulation (2.8 K/mW), and a Peltier heater for linear temperature scanning. The DSC exhibited high sensitivity (6.1 µV/µW), low noise (0.4 µW), high scanning rate (45 K/min), and low sample consumption volume (0.63 µL). The MEMS DSC was verified by measuring the temperature-induced denaturation of lysozyme at different pH, and then used to study the thermal stability of a monoclonal antibody (mAb), an antigen-binding fragment (Fab), and a dual variable domain immunoglobulin (DVD-Ig) at pH = 6. The results showed that lysozyme is a stable protein in the pH range of 4.0–8.0. The protein stability study revealed that the transition temperatures of the intact Fab fragment, mAb, and DVD proteins were comparable with conformational stability results obtained using conventional commercial DSC. These studies demonstrated that the MEMS DSC is an effective tool for directly understanding the thermal stability of antibodies in a high-throughput and low-cost manner compared to conventional calorimeters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Divergent trait controls on soluble sugars and starch underlie global strategies of tree carbohydrate storage

Nonstructural carbohydrate (NSC) stores buffer tree metabolism, osmotic regulation, and defense, thereby mediating tolerance and survival under climate extremes. Yet, the functional and evolutionary determinants of interspecific variation in NSC remain elusive, limiting understanding and prediction of forest carbon allocation and mortality under global change. Here, we present a cross-species synthesis of NSC concentrations across multiple organs for 281 woody species from 102 mixed forest communities worldwide, where we quantified species-specific deviations from community means to disentangle intrinsic trait effects from environmental and methodological variation. We found phylogenetic signals in NSC deviations, with coniferous gymnosperms and evergreen species consistently maintaining lower stem soluble sugars and starch concentrations than co-occurring angiosperms and deciduous species, respectively. A global pattern emerged where greater stomatal sensitivity to leaf water potential was associated with declines in the relative concentrations of both sugars and starch. In contrast, xylem hydraulic safety traits showed weak and organ-dependent relationships with NSC concentrations. Sugars increased with photosynthetic capacity and declined with wood density, whereas starch showed the reverse pattern, which aligned with the distinct functional-metabolic roles of sugars and starch. By integrating trait-based ecology with a community-centered framework, our study provides global evidence that stomatal regulation, photosynthetic capacity, specific leaf area, and wood density jointly govern interspecific NSC variation, through contrasting effects on sugars and starch. These are among the most broadly measured traits globally, thus the emergent carbohydrate–trait relationships can have broad applications toward understanding and predicting forest growth and survival under climate change.

tropic system↗

Reverse phonon thermal flux from an applied electric field

In the phenomenon known as electron drag, a phonon thermal flux is established in a conducting crystal by an electric field applied under isothermal conditions through directed transfer of quasimomentum from the electronic charge current to the phonon subsystem. Prior understanding of this phenomenon involves a thermal current composed of low-frequency acoustic phonons that is in the same direction as the charge current. This results in an increase of the Peltier thermopower. Here, we show that it is also possible to establish a phonon thermal current that is in the opposite direction to the charge current, which we refer to as a reverse phonon thermal flux. We demonstrate this behavior both through a simple qualitative model and through first-principles calculations performed for three materials: p-type 𝜃-TaN, n-type BAs, and n-type Si. The reverse phonon flux is shown to arise through intervalley electron-phonon scattering processes involving high-frequency acoustic phonons. Unlike n-BAs and n-Si, the combined features in the band structure and phonon dispersions of p-type 𝜃-TaN promote a particularly large reverse phonon thermal flux comparable in magnitude to the oppositely directed thermal flux from low-frequency phonons. Finally, this work highlights a previously unrecognized behavior in the coupled electron-phonon system and advances our understanding of the rich physics of transport in solids.

lattice dynamics↗