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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 OSTI2020

Thermal conductivity of two-dimensional disordered fibrous materials defined by interfiber thermal contact conductance and intrinsic conductivity of fibers

A general framework for the theoretical analysis and numerical calculations of the effective thermal conductivity of two-dimensional homogeneous and isotropic disordered fibrous materials is developed in this work based on the model of random contacts between soft-core spherocylinders. The analysis accounts for the interfiber contact conductance and intrinsic conductivity of fibers and is performed in a wide space of governing parameters that includes the fiber aspect ratio, Biot number calculated for a single thermal contact between fibers, and material density ranging from values corresponding to the percolation threshold up to those characteristic of dense fiber networks. For dense networks, exact theoretical equations for the thermal conductivity of materials composed of spherocylinders with an arbitrary aspect ratio and Biot number are derived. The effect of the intrinsic conductivity of fibers on the thermal transport in fibrous materials is found to depend on the density of contacts and can be significant in sufficiently dense fiber networks even if the Biot number for a single thermal contact is small. Semiempirical corrections to the theoretical equations are derived for small and moderate fiber densities. The power law exponent describing the approximate dependence of the conductivity on the density parameter is found to vary from values close to 1 up to values exceeding 2 when evaluated within different finite ranges of the density parameter. This finding explains the variability of scaling laws for thermal conductivity of fibrous materials suggested in the literature based on numerical simulations performed in different regions of the space of material parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Snow thermal conductivity and conductive flux in the Central Arctic: Estimates from observations and implications for models

During the Arctic winter, the conductive heat flux through the sea ice and snow balances the radiative and turbulent heat fluxes at the surface. Snow on sea ice is a thermal insulator that reduces the magnitude of the conductive flux. The thermal conductivity of snow, that is, how readily energy is conducted, is known to vary significantly in time and space from observations, but most forecast and climate models use a constant value. This work begins with a demonstration of the importance of snow thermal conductivity in a regional coupled forecast model. Varying snow thermal conductivity impacts the magnitudes of all surface fluxes, not just conduction, and their responses to atmospheric forcing. Given the importance of snow thermal conductivity in models, we use observations from sea ice mass balance buoys installed during the Multidisciplinary drifting Observatory for the Study of Arctic Climate expedition to derive the profiles of thermal conductivity, density, and conductive flux. From 13 sites, median snow thermal conductivity ranges from 0.33 W m −1 K −1 to 0.47 W m −1 K −1 with a median from all data of 0.39 W m −1 K −1 from October to February. In terms of surface energy budget closure, estimated conductive fluxes are generally smaller than the net atmospheric flux by as much as 20 W m −2 , but the average residual during winter is −6 W m −2 , which is within the uncertainties. The spatial variability of conductive heat flux is highest during clear and cold time periods. Higher surface temperature, which often occurs during cloudy conditions, and thicker snowpacks reduce temporal and spatial variability. These relationships are compared between observations and the coupled forecast model, emphasizing both the importance and challenge of describing thermodynamic parameters of snow cover for modeling the Arctic as a coupled system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Impact of Sr-Containing Secondary Phases on Oxide Conductivity in Solid-Oxide Electrolyzer Cells

Solid-oxide electrolyzer cells (SOECs) based on a yttria-stabilized zirconia (YSZ) oxide electrolyte produce hydrogen from water with the assistance of excess thermal energy; however, Sr diffusion within the Gd-doped CeO 2 (GDC) barrier layer during processing or operation can lead to the formation of unwanted secondary phases such as SrO and SrZrO 3 . Here, to establish and compare the degree of impact of these phases on SOEC performance, we conduct first-principles calculations to study their bulk oxide conductivities and compare them to that of the YSZ electrolyte. We find that SrO has a low conductivity arising from the poor mobility and low concentration of mobile oxygen vacancies, and its presence in SOECs should therefore be avoided. SrZrO 3 also has a lower oxide conductivity than YSZ; however, this discrepancy is primarily due to lower vacancy concentrations rather than low mobility. We find that sufficient levels of Y-doping on the Zr site can increase oxygen vacancy concentrations in SrZrO 3 to achieve an oxide ionic conductivity on par with that of YSZ, thereby mitigating any potential deleterious effect on transport performance. Energy-dispersive X-ray spectroscopy confirms that Y is the most common minority element present in SrZrO 3 forming near the GDC–YSZ interface, alleviating concerns regarding the impact of SrZrO 3 on device performance. These results from our combined computational–experimental analysis can inform future engineering strategies designed to limit the detrimental effects of Sr-induced secondary phase formation on SOEC performance.

08 HYDROGEN↗
DOE OSTI2021

Dependence of Linker Length and Composition on Ionic Conductivity and Lithium Deposition in Single-Ion Conducting Network Polymers

In this report, single-ion conducting electrolytes stand as promising alternatives to state-of-the-Art electrolytes in lithium batteries, although a single-ion conducting material with high Li + conductivity, stability in contact with lithium, and suitable mechanical properties has been slow to emerge. Here, we describe the synthesis of a series of single-ion conducting network polymers from the reaction of tetrakis(4-(chloromethyl)-2,3,5,6-Tetrafluorophenyl)borate with oligoethylene glycoxide linkers Li 2 O[(CH 2 CH 2 )O] n (n = 1, 2, 3, 9, and 22). Polymers with the longest linkers (n = 9 and 22; ANP-9 and ANP-10, respectively) form materials with conductivities of ~ 10 -6 S cm -1 at 100 °C. With the addition of 65 wt % propylene carbonate (PC), all the network polymers in the series exhibit high conductivities at ambient temperatures, with the n = 1 material (ANP-6) achieving a bulk ionic conductivity of 2.5 x 10 -4 S cm -1 at 25 °C. More conductive single-ion conducting gels could be prepared by using the less coordinating pentanediol dilithium salt as a linker (ANP-11; σ = 3.5 x 10 -4 S cm -1 at 25 °C), although this material exhibited a surprisingly high interfacial resistance in contact with a lithium electrode. In contrast, the gel formed with ANP-6 is notably stable in contact with metallic lithium electrodes, displays a lithium-ion transference number of unity, and boasts a wide electrochemical stability window of greater than 4.5 V. Temperature-dependent ac impedance analysis reveals that the ionic conductivity of this material-and likely the other gels in the series-matches closely to a Vogel-Tamman-Fulcher temperature model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Ionic/electronic conductivity regulation of n-type polyoxadiazole lithium sulfonate conductive polymer binders for high-performance silicon microparticle anodes

Low-cost silicon microparticles (SiMP), as a substitute for nanostructured silicon, easily suffer from cracks and fractured during the electrochemical cycle. A novel n-type conductive polymer binder with excellent electronic and ionic conductivities as well as good adhesion, has been successfully designed and applied for high-performance SiMP anodes in lithium-ion batteries to address this problem. Its unique features are attributed to the strong electron-withdrawing oxadiazole ring structure with sulfonate polar groups. The combination of rigid and flexible components in the polymer ensures its good mechanical strength and ductility, which is beneficial to suppress the expansion and contraction of SiMP s during the charge/discharge process. By fine-tuning the monomer ratio, the conjugation and sulfonation degrees of the polymer can be precisely controlled to regulate its ionic and electronic conductivities, which has been systematically analyzed with the help of an electrochemical test method, filling in the gap on the conductivity measurement of the polymer in the doping state. The experimental results indicate that the cell with the developed n-type polymer binder and SiMP (~0.5 μm) anodes achieves much better cycling performance than traditional non-conductive binders. It has been considered that the initial capacity of the SiMP anode is controlled by the synergetic effect of ionic and electronic conductivity of the binder, and the capacity retention mainly depends on its electronic conductivity when the ionic conductivity is sufficient. Here, it is worth noting that the fundamental research of this work is also applicable to other battery systems using conductive polymers in order to achieve high energy density, broadening their practical applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Development of in-situ polymerized intrinsically conductive resin and low-cost carbon pigments offering high conductivity for sensing, EMI shielding and lighting protection

Electrically conductive composites are emerging across diverse industries such as electronic, automotive, aerospace, advanced air mobility, biomedical, infrastructure, defense and security offering static charge dissipation, electromagnetic interference shielding, lighting protection, sensing, dicing, corrosion monitoring, etc. Conductivity enhanced composites provide several advantages compared to conventional metals including weight reduction, corrosion resistance, energy efficient processability, tunable properties and multifunctionality. Polymers are typically insulating in nature and require conducting filler for electron transport. However, dispersion and polymer-filler interphases are critical and often disrupt conducting pathways. Besides, conductive fillers such as graphene, carbon nanotube, MXene, silver nanowire, etc. are expensive, limiting their wide adoption in composite industry. On the other hand, a limited number of intrinsically conductive polymers are available among which polyaniline (PANI) has been widely studied due to its high conductivity, thermal and chemical stability. However, PANI is difficult to process and exhibits weak mechanical properties. In brief, there is a significant demand for electrically conductive polymer formulation with cost-effective conducting fillers that offer processability in scale to expand the market of conductivity enhanced materials.

Kumar, Vipin [Oak Ridge National Laboratory (ORNL)↗
DOE OSTI2021

Prediction of Bi 2 Te 3 -Sb 2 Te 3 Interfacial Conductance and Superlattice Thermal Conductivity Using Molecular Dynamics Simulations

Bismuth telluride (Bi 2 Te 3 ) and its alloys with antimony telluride (Sb 2 Te 3 ) have long been considered to be the best room-temperature bulk thermoelectric (TE) materials. In recent decades, proof-of-concept demonstrations on Bi 2 Te 3 -Sb 2 Te 3 nanostructures have shown high TE performance due to reduction in lattice thermal conductivities. Particularly, ultra-low thermal conductivities have been observed in Bi 2 Te 3 -Sb 2 Te 3 1D superlattices, leading to thermoelectric figures of merit (ZT) as high as 2.4. In contrast, very few computational studies have been performed to provide insight into the phonon transport across these nanostructures. In this work, we use non-equilibrium molecular dynamics simulations with previously developed force fields to simulate thermal transport across Bi 2 Te 3 -Sb 2 Te 3 interfaces and superlattices. We first calculate the thermal conductance associated with a Bi 2 Te 3 -Sb 2 Te 3 interface across a temperature range of 200–400 K. Furthermore, the values are also compared with thermal conductances calculated by a modified Landauer transport formalism using phonon transmission coefficients obtained from the diffuse mismatch model. Our results show that inelastic scattering processes contribute to an increase in interfacial thermal conductance at higher temperatures. Finally, we calculate the thermal conductivities of Bi 2 Te 3 -Sb 2 Te 3 superlattices with varying period lengths from 2 to 18 nm. A minimum thermal conductivity of 0.27 W/mK is observed at a period length of 4 nm, which is attributed to the competition between incoherent and coherent phonon transport regimes. In comparison with previous experimental measurements in the literature, our results show good agreement with respect to the range of thermal conductivity values and the period length corresponding to the minimum superlattice thermal conductivity.

42 ENGINEERING↗
DOE OSTI2024

Evaluating Heat Extraction Performance of Closed-Loop Geothermal Systems with Thermally Conductive Enhancements in Conduction-Only Reservoirs: Preprint

We investigated the impact of disc-shaped and linear thermal enhancements on performance of closed-loop geothermal systems using steady-state and transient COMSOL numerical simulations. Thermal enhancements refer to thermally conductive material introduced in the rocks surrounding a wellbore to compensate for the relatively low rock thermal conductivity and increase heat extraction. Materials proposed include composite cements with thermally conductive additives such as metals or graphite to obtain overall cement thermal conductivities of 10 to 100x the rock thermal conductivity. Our simulation approach was modeling a subsegment (e.g., 100 m long) of a wellbore with idealized (e.g., perfect disc-shaped) thermal enhancements, and we report results as relative increase in heat extraction with respect to systems without thermal enhancements. We did not evaluate technical feasibility or cost of installing thermal enhancements. Simulations indicate that for 5-mm thick disc-shaped thermal enhancements with 5-m radius, repeated every 1 m along the wellbore and with thermal conductivity of 100x the rock thermal conductivity, the thermal output increases roughly 20% with respect to a closed-loop system without thermal enhancements. For fishbone structure thermal enhancements, we estimate a roughly 7% increase in thermal output for 5-m long radially outward pipes with half the radius of the main wellbore, repeated every 2.5 m, with thermal conductivity of 100x the rock thermal conductivity.

advanced geothermal systems↗
DOE OSTI2023

A New Class of Proton Conductors with Dramatically Enhanced Stability and High Conductivity for Reversible Solid Oxide Cells

Reversible solid oxide cells based on proton conductors (P-ReSOCs) have potential to be the most efficient and low-cost option for large-scale energy storage and power generation, holding promise as an enabler for the implementation of intermittent renewable energy technologies and the widespread utilization of hydrogen. Here, the rational design of a new class of hexavalent Mo/W-doped proton-conducting electrolytes with excellent durability while maintaining high conductivity is reported. Specifically, BaMo(W) 0.03 Ce 0.71 Yb 0.26 O 3-δ exhibits dramatically enhanced chemical stability against high concentrations of steam and carbon dioxide than the state-of-the-art electrolyte materials while retaining similar ionic conductivity. In addition, P-ReSOCs based on BaW 0.03 Ce 0.71 Yb 0.26 O 3-δ demonstrate high peak power densities of 1.54, 1.03, 0.72, and 0.48 W cm –2 at 650, 600, 550, and 500 °C, respectively, in the fuel cell mode. During steam electrolysis, a high current density of 2.28 A cm –2 is achieved at a cell voltage of 1.3 V at 600 °C, and the electrolysis cell can operate stably with no noticeable degradation when exposed to high humidity of 30% H 2 O at –0.5 A cm –2 and 600 °C for over 300 h. Altogether, this work demonstrates the promise of donor doping for obtaining proton conductors with both high conductivity and chemical stability for P-ReSOCs.

25 ENERGY STORAGE↗
DOE OSTI2020

Cumulene Wires Display Increasing Conductance with Increasing Length

One-dimensional sp-hybridized carbon wires, including cumulenes and polyynes, can be regarded as finite versions of carbynes. They are likely to be good candidates for molecular-scale conducting wires as they are predicted to have a high-conductance. In this study, we first characterize the single-molecule conductance of a series of cumulenes and polyynes with a backbone ranging in length from 4 to 8 carbon atoms, including [7]cumulene, the longest cumulenic carbon wire studied to date for molecular electronics. We observe different length dependence of conductance when comparing these two forms of carbon wires. Polyynes exhibit conductance decays with increasing molecular length, while cumulenes show a conductance increase with increasing molecular length. Their distinct conducting behaviors are attributed to their different bond length alternation, which is supported by theoretical calculations. Furthermore, this study confirms the long-standing theoretical predictions on sp-hybridized carbon wires and demonstrates that cumulenes can form highly conducting molecular wires.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Analysis of radially resolved thermal conductivity in high burnup mixed oxide fuel and comparison to thermal conductivity correlations implemented in fuel performance codes

The thermal diffusivity and thermal conductivity of high burnup (19 % FIMA) mixed oxide (U, Pu)O 2 nuclear fuel has been measured along the radial direction using a thermoreflectance-based method. Measured thermal conductivity exhibits a notable radial variation consistent with the expectations that a large temperature gradient across the annular fuel pellet leads to a heterogeneous microstructure. A common fuel performance model of thermal conductivity, the Lucuta-Inoue model, is used to analyze the measured thermal conductivity profile. Further, this model adequately captures the radial dependence of thermal conductivity except in the periphery. The analysis suggests that the characteristic radial shape of the thermal conductivity profile follows the burnup profile within the fuel pin. In the periphery, the high burnup structure is formed and the conductivity model, not capturing this effect, likely overestimates the thermal conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Proton Conducting Sulfonated Poly(Ionic Liquid) Block Copolymers

Herein, we report the synthesis of proton-conducting sulfonated poly(ionic liquid) block copolymers (S-PILBCPs) containing one block with sulfonic acid (sulfonated styrene, SS) and the other with an IL moiety (vinylbenzylmethylimidazolium bis(trifluoromethylsulfonyl)imide, VBMIm-TFSI) using reversible addition–fragmentation chain-transfer (RAFT) polymerization and post-polymerization modifications (i.e., functionalization, anion exchange reactions, and sulfonation). The S-PILBCPs uniquely conjoin the SS block with mobile protons (H + ) and the PIL block with mobile anions (TFSI – ), where multiple highly desired properties, including high proton conductivity (from the SS block), and high IL-philicity and oxygen solubility (from the PIL block) can exist compartmentally within a microphase separated morphology (evidenced by differential scanning calorimetry (DSC) and small-angle X-ray scattering (SAXS)). High ion conductivity of 79.7 mS/cm at a PIL block composition of 21.6 mol % was observed at 80 °C and 90% relative humidity (RH) (comparable to the benchmark Nafion ionomer). This work successfully demonstrates the design of S-PILBCPs as a new material platform and showcases its promise as an ionomer for proton exchange membrane fuel cells (PEMFCs) as they simultaneously and compartmentally combine proton conductivity and oxygen solubility. Furthermore, these benefits have recently been leveraged to achieve substantial improvement in oxygen reduction reaction (ORR) activity and subsequently fuel cell performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Theory-Enabled High-Throughput Screening of Ion Dissociation Explains Conductivity Enhancements in Diluted Ionic Liquid Mixtures

The growing demand for room-temperature ionic liquids (RTILs) for energy applications necessitates the development of an efficient screening platform. Here, in this study, we successfully developed a fully automated high-throughput RTIL screening platform specifically designed for assessing ionic conductivity. By utilizing the 96 wells of a microtiter plate as individual electrolysis cells, we measured the ionic conductivity of 22 different RTILs, encompassing various combinations of cations and anions, and benchmarked the values with existing literature. We also employed the screening platform to investigate the conductivities of RTIL mixtures with a nonaqueous solvent, ethylene glycol (EG). Specific combinations of RTILs with EG result in approximately 200% enhancement in the conductivity values compared to the pure RTILs. To understand the underlying mechanisms responsible for this enhancement, we developed a theoretical framework for ionic conductivity that considers factors such as the degree of dissociation, viscous forces, and molal volume of the RTIL-EG mixtures. The optimized electrolyte mixture was then employed in the migration-assisted moisture gradient (MAMG) CO 2 capture process to study the effects of improved ionic conductivity on the energy efficiency of the process. Notably, the enhanced conductivity of the RTIL-EG mixture led to a nearly 50% reduction in energy consumption for capturing CO 2 . These outcomes highlight the effectiveness of our strategy in screening RTILs and improving existing processes. Moreover, this fully automated high-throughput setup, combined with the developed theoretical framework, provides a comprehensive platform for screening and studying RTIL mixtures with different solvents, enabling their application in various fields.

25 ENERGY STORAGE↗