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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
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 OSTI2015

Four-dimensional electrical conductivity monitoring of stage-driven river water intrusion: Accounting for water table effects using a transient mesh boundary and conditional inversion constraints

Our paper describes and demonstrates two methods of providing a priori information to the surface-based time-lapse three-dimensional electrical resistivity tomography (ERT) problem for monitoring stage-driven or tide-driven surface water intrusion into aquifers. First, a mesh boundary is implemented that conforms to the known location of the water table through time, thereby enabling the inversion to place a sharp bulk conductivity contrast at that boundary without penalty. Moreover, a nonlinear inequality constraint is used to allow only positive or negative transient changes in EC to occur within the saturated zone, dependent on the relative contrast in fluid electrical conductivity between surface water and groundwater. A 3-D field experiment demonstrates that time-lapse imaging results using traditional smoothness constraints are unable to delineate river water intrusion. The water table and inequality constraints provide the inversion with the additional information necessary to resolve the spatial extent of river water intrusion through time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Extremes of heat conduction-Pushing the boundaries of the thermal conductivity of materials

Thermal conductivity is a familiar property of materials: silver conducts heat well, and plastic does not. In recent years, an interdisciplinary group of materials scientists, engineers, physicists, and chemists have succeeded in pushing back long-established limits in the thermal conductivity of materials. Carbon nanotubes and graphene are at the high end of the thermal conductivity spectrum due to their high sound velocities and relative lack of processes that scatter phonons. Unfortunately, the superlative thermal properties of carbon nanotubes have not found immediate application in composites or interface materials because of difficulties in making good thermal contact with the nanotubes. At the low end of the thermal conductivity spectrum, solids that combine order and disorder in the random stacking of two-dimensional crystalline sheets, so-called "disordered layered crystals," show a thermal conductivity that is only a factor of 2 larger than air. The cause of this low thermal conductivity may be explained by the large anisotropy in elastic constants that suppresses the density of phonon modes that propagate along the soft direction. Low-dimensional quantum magnets demonstrate that electrons and phonons are not the only significant carriers of heat. Near room temperature, the spin thermal conductivity of spin-ladders is comparable to the electronic thermal conductivities of metals. Our measurements of nanoscale thermal transport properties employ a variety of ultrafast optical pump-probe metrology tools that we have developed over the past several years. We are currently working to extend these techniques to high pressures (60 GPa), high magnetic fields (5 T), and high temperatures (1000 K).

Cahill, DG↗
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 OSTI2016

First-principles investigations on ionization and thermal conductivity of polystyrene for inertial confinement fusion applications

Using quantum molecular-dynamics (QMD) methods based on the density functional theory, we have performed first-principles investigations of the ionization and thermal conductivity of polystyrene (CH) over a wide range of plasma conditions (ρ = 0.5 to 100 g/cm{sup 3} and T = 15 625 to 500 000 K). The ionization data from orbital-free molecular-dynamics calculations have been fitted with a “Saha-type” model as a function of the CH plasma density and temperature, which gives an increasing ionization as the CH density increases even at low temperatures (T < 50 eV). The orbital-free molecular dynamics method is only used to gauge the average ionization behavior of CH under the average-atom model in conjunction with the pressure-matching mixing rule. The thermal conductivities (κ{sub QMD}) of CH, derived directly from the Kohn–Sham molecular-dynamics calculations, are then analytically fitted with a generalized Coulomb logarithm [(lnΛ){sub QMD}] over a wide range of plasma conditions. When compared with the traditional ionization and thermal conductivity models used in radiation–hydrodynamics codes for inertial confinement fusion simulations, the QMD results show a large difference in the low-temperature regime in which strong coupling and electron degeneracy play an essential role in determining plasma properties. Hydrodynamic simulations of cryogenic deuterium–tritium targets with CH ablators on OMEGA and the National Ignition Facility using the QMD-derived ionization and thermal conductivity of CH have predicted ∼20% variation in target performance in terms of hot-spot pressure and neutron yield (gain) with respect to traditional model simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Enhanced redox conductivity and enriched Geobacteraceae of exoelectrogenic biofilms in response to static magnetic field

A possible approach to enhance the performance of microbial electrochemical system such as microbial fuel cells is to increase the conductivity of catalytic biofilms and thereby the direct extracellular electron transfer within the biofilms and from the electrode. In the present study, we evaluated the impact of static low-intensity magnetic field on the anodic biofilms in microbial fuel cells (MFCs). Here, results demonstrated that the application of a low-intensity magnetic field (105 and 150 mT) can significantly shorten the startup time and enhance the overall performance of single-chamber MFCs in terms of current density (300%) and power density (150%). In situ conductance evaluation indicated that short-term application of magnetic field can increase biofilm conductivity, although the long-term enhancements were likely results of increased conductivity of the anodic biofilms associated with enriched population of Geobacteraceae. The peak-manner response of conductivity over gate potentials and the positive response of mature biofilm conductance to low intensity of magnetic field support the redox conduction model of the conductive exoelectrogenic biofilms.

59 BASIC BIOLOGICAL SCIENCES↗
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 OSTI2015

Site Dependency of the High Conductivity of Ga 2 In 6 Sn 2 O 16 : The Role of the 7-Coordinate Site

The 6-coordinated cation site is the fundamental building block of the most effective transparent conducting oxides. Ga2In6Sn2O16, however, maintains 4-, 6-, 7-, and 8-coordinated cation sites and still exhibits desirable transparency and high conductivity. To investigate the potential impact of these alternative sites, we partially replace the Sn in Ga2In6Sn2O16 with Ti, Zr, or Hf and use a combined approach of DFT-based calculations, X-ray diffraction, and neutron diffraction to establish that the substitution occurs preferentially on the 7-coordinate site. In contrast to Sn, the empty d orbitals of Ti, Zr, and Hf promote spd covalency with the surrounding oxygen which decreases the conductivity. Pairing the substitutional site preference with the magnitude of this decrease demonstrates that the 7-coordinate site is the major contributor to the conductivity. The optical band gaps, in contrast, are shown to be site independent and composition dependent. Continued replacement of Sn after all 7-coordinate Sn has been substituted results in the formation of a 7-coordinate In antisite or replacement of 6-coordinate Sn, depending on the identity of the d0 substitute.

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 OSTI2015

Tuning optical properties of transparent conducting barium stannate by dimensional reduction

We report calculations of the electronic structure and optical properties of doped n-type perovskite BaSnO 3 and layered perovskites. While doped BaSnO 3 retains its transparency for energies below the valence to conduction band onset, the doped layered compounds exhibit below band edge optical conductivity due to transitions from the lowest conduction band. This gives absorption in the visible for Ba 2 SnO 4 . It is important to minimize this phase in transparent conducting oxide (TCO) films. Ba 3 Sn 2 O 7 and Ba 4 Sn 3 O 10 have strong transitions only in the red and infrared, respectively. Thus, there may be opportunities for using these as wavelength filtering TCO.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Ultra-low thermal conductivities of hot-pressed attapulgite and its potential as thermal insulation material

In the past, there have been very few reports on thermal properties of attapulgite which is a widely used clay mineral. In this work, we report on extremely low thermal conductivities in attapulgite samples synthesized by hot-pressing. Attapulgite powder was hot-pressed at different temperatures into bulk samples, and a systematic study was conducted on the microstructures and thermal properties. Differential scanning calorimetry analysis shows that hot-pressing induces a rapid dehydration of the attapulgite powders. X-ray diffraction data and scanning/transmission electron microscopy reveal that the hot-pressed attapulgite features high porosity and complex microstructures, including an amorphous phase. As a result, the hot-pressed attapulgite exhibits thermal conductivity less than 2.5Wm -1 K -1 up to 600 °C. For one sample with porosity of 45.7%, the thermal conductivity is as low as 0.34Wm -1 K -1 at 50 °C. Finally, this suggests the potential of hotpressed attapulgite as a candidate for thermal barrier materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Revisiting the Valence and Conduction Band Size Dependence of PbS Quantum Dot Thin Films

We use a high signal-to-noise X-ray photoelectron spectrum of bulk PbS, GW calculations, and a model assuming parabolic bands to unravel the various X-ray and ultraviolet photoelectron spectral features of bulk PbS as well as determine how to best analyze the valence band region of PbS quantum dot (QD) films. X-ray and ultraviolet photoelectron spectroscopy (XPS and UPS) are commonly used to probe the difference between the Fermi level and valence band maximum (VBM) for crystalline and thin-film semiconductors. However, we find that when the standard XPS/UPS analysis is used for PbS, the results are often unrealistic due to the low density of states at the VBM. Instead, a parabolic band model is used to determine the VBM for the PbS QD films, which is based on the bulk PbS experimental spectrum and bulk GW calculations. Our analysis highlights the breakdown of the Brillioun zone representation of the band diagram for large band gap, highly quantum confined PbS QDs. We have also determined that in 1,2-ethanedithiol-treated PbS QD films the Fermi level position is dependent on the QD size; specifically, the smallest band gap QD films have the Fermi level near the conduction band minimum and the Fermi level moves away from the conduction band for larger band gap PbS QD films. This change in the Fermi level within the QD band gap could be due to changes in the Pb:S ratio. In addition, we use inverse photoelectron spectroscopy to measure the conduction band region, which has similar challenges in the analysis of PbS QD films due to a low density of states near the conduction band minimum.

14 SOLAR ENERGY↗
DOE OSTI2012

Proton Conduction in Exchange Membranes across Multiple Length Scales

Concerns over global climate change associated with fossil-fuel consumption continue to drive the development of electrochemical alternatives for energy technology. Proton exchange fuel cells are a particularly promising technology for stationary power generation, mobile electronics, and hybrid engines in automobiles. For these devices to work efficiently, direct electrical contacts between the anode and cathode must be avoided; hence, the separator material must be electronically insulating but highly proton conductive. As a result, researchers have examined a variety of polymer electrolyte materials for use as membranes in these systems. In the optimization of the membrane, researchers are seeking high proton conductivity, low electronic conduction, and mechanical stability with the inclusion of water in the polymer matrix. A considerable number of potential polymer backbone and side chain combinations have been synthesized to meet these requirements, and computational studies can assist in the challenge of designing the next generation of technologically relevant membranes. Such studies can also be integrated in a feedback loop with experiment to improve fuel cell performance. However, to accurately simulate the currently favored class of membranes, perfluorosulfonic acid containing moieties, several difficulties must be addressed including a proper treatment of the proton-hopping mechanism through the membrane and the formation of nanophase-separated water networks. We discuss our recent efforts to address these difficulties using methods that push the limits of computer simulation and expand on previous theoretical developments. We describe recent advances in the multistate empirical valence bond (MS-EVB) method that can probe proton diffusion at the nanometer-length scale and accurately model the so-called Grotthuss shuttling mechanism for proton diffusion in water. Using both classical molecular dynamics and coarse-grained descriptions that replace atomistic representations with collective coordinates, we investigated the proton conductivity of polymer membrane structure as a function of hydration level. Nanometer-sized water channels form torturous pathways that are traversed by the charges during fuel cell operation. Using a combination of coarse-grained membrane structure and novel multiscale methods, we demonstrate emerging approaches to treat proton motion at the mesoscale in these complex materials.

Jorn, Ryan↗