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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 OSTI2022

Magnetic and transport properties of Fe-doped Weyl semimetal Co 3 Sn 2 S 2

Ferromagnetic Weyl semimetal Co 3 Sn 2 S 2 has recently attracted a lot of interest on account of its large non-saturating magnetoresistance and the high carrier mobility common to topological semimetals. Moreover, the material also provides a platform for studying the interplay between the intrinsic magnetism and topological band structures, which generates a significant anomalous Hall effect. Chemical doping is the usual approach to adjust materials’ properties, and it can lead to fascinating results. Here, we present the influence of Fe-doping on the magnetic and transport properties of polycrystalline Co 3 Sn 2 S 2 . The Fe-doping suppresses the sample’s magnetic order, increases the electrical resistivity, results in a skew-scattering contribution to the anomalous Hall effect and Fe impurities cause the Kondo effect. In addition, we report on the impact of Fe-doping on the magnetoresistance of Co 3 Sn 2 S 2 , where Fe-doping leads to a dramatic decline in magnetoresistance. Furthermore, the hysteresis behavior in the low magnetic field region, detected previously in nanoflake samples only, is observed in both pure and Fe-doped Co 3 Sn 2 S 2 bulk samples. Finally, our findings serve as a reference and source of inspiration for future chemical doping research on topological semimetals.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Water and salt transport properties of pentiptycene-containing sulfonated polysulfones for desalination membrane applications

A series of pentiptycene-containing disulfonated polysulfone copolymers (PENT-BP) were synthesized via condensation polymerization. Water and salt transport properties (solubility, diffusivity and permeability) were characterized for acid-form membranes (PENT-BP(H)) and compared with triptycene-based sulfonated polysulfones (TRP-BP(H)) and a non-iptycene-containing 4,4'-biphenol-based series (BPS(H)) of polysulfones to investigate the effect of pentiptycene on membrane performance. At comparable water content, the PENT-BP(H) exhibited increased water and salt permeability due to the additional free volume introduced by the pentiptycene units. Enhanced water/salt permeability selectivity of PENT-BP(H) series was also observed due to a significantly higher diffusivity selectivity. At comparable water permeance (P w D ~ 8 X 10 -6 cm 2 /s), the salt rejection of PENT-BP (H) copolymers obtained from dead-end filtration reached 91–93% at 400 psi, higher than that of a corresponding BPS(H) series. This study suggests that incorporation of iptycene moieties into polymer backbone is an effective strategy to enhance desalination membrane performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Measurement of Transport Properties of Woody Biomass Feedstock Particles Before and After Pyrolysis by Numerical Analysis of X-Ray Tomographic Reconstructions

Lignocellulosic biomass has a complex, species-specific microstructure that governs heat and mass transport during conversion processes. A quantitative understanding of the evolution of pore size and structure is critical to optimize conversion processes for biofuel and bio-based chemical production. Further, improving our understanding of the microstructure of biochar coproduct will accelerate development of its myriad applications. This work quantitatively compares the microstructural features and the anisotropic permeabilities of two woody feedstocks, red oak and Douglas fir, using X-ray computed tomography (XCT) before and after the feedstocks are subjected to pyrolysis. Quantitative analysis of the three-dimensional (3D) reconstructions allows for direct calculations of void fractions, pore size distributions and tortuosity factors. Next, 3D images are imported into an immersed boundary based finite volume solver to simulate gas flow through the porous structure and to directly calculate the principal permeabilities along longitudinal, radial, and tangential directions. The permeabilities of native biomass are seen to differ by three to four orders of magnitude in the different principal directions, but we find that this anisotropy is substantially reduced in the biochar formed during pyrolysis. The quantitative transport properties reported here enhance the ability of pyrolysis simulations to account for feedstock-specific effects and thereby provide a useful touchstone for the biorefining community.

09 BIOMASS FUELS↗
DOE OSTI2020

Electronic transport properties of a lithium-decorated ZrTe 5 thin film

Through a combination of single crystal growth, experiments involving in situ deposition of surface adatoms, and complimentary modeling, we examine the electronic transport properties of lithiumdecorated ZrTe 5 thin films. We observe that the surface states in ZrTe 5 are robust against Li adsorption. Both the surface electron density and the associated Berry phase are remarkably robust to adsorption of Li atoms. Fitting to the Hall conductivity data reveals that there exist two types of bulk carriers: those for which the carrier density is insensitive to Li adsorption, and those whose density decreases during initial Li depositions and then saturates with further Li adsorption. We propose this dependence is due to the gating effect of a Li-adsorption-generated dipole layer at the ZrTe 5 surface.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Unveiling the transport properties of protic ionic liquids: Lithium ion dynamics modulated by the anion fluorine reservoir

Protic ionic liquids (PILs) show great potential as electrolyte components for energy storage devices. A comprehensive understanding of their transport properties must be achieved to optimize the design of safer and efficient electrolytes. This study focuses on a series of PILs based on the DBUH + cation (protonated 1,8-diazabicyclo[5,4,0]–undec-7-ene superbase) and three anions derived from strong acids: TFO – (triflate), IM14 – (perfluorobutyl-trifluoromethylsulfonylimide) and TFSI – (bis(trifluoromethylsulfonyl)imide). Neat PILs and PILs doped with LiTFO, LiIM14, and LiTFSI were studied using temperature-dependent NMR diffusion and relaxation techniques. The ionicity of these systems was also evaluated. Results revealed that the dynamic behaviour of lithium ions, as well as ionicity, strongly depend on the structural features of the anions, particularly in the case of IM14 – , whose main feature is the uneven distribution of the fluorinated sidegroups. The 19 F relaxation rates in IM14 – provide insights into the rotational reorientation of that anion. DBUH-IM14 exhibited diffusion coefficients lower than the expected ones on the basis of its viscosity, likely due to fluorophilic intermolecular interactions involving the fluorinated terminal groups. The presence of Li + in the DBUH-IM14 electrolyte led to unexpected and relatively faster translational mobility of Li + ions, resulting in a higher lithium apparent transference number. However, the trends observed in ionicity indicate a more complex interplay between intermolecular interactions and ion correlations. While DBUH-TFSI showed minimal effect of Li + addition, DBUH-TFO and DBUH-IM14 exhibited a significant decrease in ionicity, possibly attributed to strong interactions between ions.

25 ENERGY STORAGE↗
DOE OSTI2025

Resolving the Solvation Structure and Transport Properties of Aqueous Zinc Electrolytes from Salt-in-Water to Water-in-Salt Using Neural Network Potential

Zn Cl 2 solutions are promising electrolytes for aqueous zinc-ion batteries. Here, we report a joint computational and experimental study of the structural and dynamic properties of aqueous Zn Cl 2 electrolytes with concentrations ranging from salt-in-water to water-in-salt (WIS). By developing a neural network potential (NNP) model, we perform molecular dynamics (MD) simulations with accuracy but at much larger lengths and longer timescales. The NNP predicted structures are validated by the structure factors measured by X-ray total scattering experiments. The MD trajectories provide a comprehensive and quantitative picture of the Zn 2 + solvation shell structures. Additionally, we find that the O − H covalent bonds in water are strengthened with increasing salt concentration, thus expanding the electrochemical stability window of aqueous electrolytes. In terms of dynamic properties, the calculated and experimentally measured conductivities are in good agreement. Through the analysis of the calculated cation transference number, we propose a three-stage charge carrier transport mechanism with increasing concentration: independent ion transport, strongly correlated ion transport, and small positive charge carrier diffusion through negatively charged polymeric clusters. Our study provides fundamental atomic scale insights into the structure and transport properties of the Zn Cl 2 electrolyte that can aid the optimization and development of WIS electrolytes. Published by the American Physical Society 2025

25 ENERGY STORAGE↗
DOE OSTI2025

First-principles study of structural, elastic, electronic, transport properties, and dielectric breakdown of Cs 2 Te photocathode

The pursuit to operate photocathodes at high accelerating gradients to increase brightness of electron beams is gaining interests within the accelerator community, particularly for applications such as free electron lasers (FEL) and compact accelerators. Cesium telluride (Cs 2 Te) is a widely used photocathode material and it is presumed to offer resilience to higher gradients because of its wider band gap compared to other semiconductors. Despite its advantages, crucial material properties of Cs 2 Te remain largely unknown both in theory and experiments. In this study, we employ first-principles calculations to provide detailed structural, elastic, electronic and transport properties of Cs 2 Te. It is found that Cs 2 Te has an intrinsic mobility of 20 cm 2 /Vs for electrons and 2.0 cm 2 /Vs for holes at room temperature. The low mobility is primarily limited by the strong polar optical phonon scattering. Cs 2 Te also exhibits ultralow lattice thermal conductivity of 0.2 W/(m*K) at room temperature. Based on the energy gain/loss balance under external field and electron–phonon scattering, we predict that Cs 2 Te has a dielectric breakdown field in the range from ~ 60 to ~ 132 MV/m at room temperature dependent on the doping level of Cs 2 Te. Our results are crucial to advance the understanding of applicability of Cs 2 Te photocathodes for high-gradient operation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Single crystal growth, chemical defects, magnetic and transport properties of antiferromagnetic topological insulators ( Ge 1 – δ – x Mn x ) 2 Bi 2 Te 5 ( x ≤ 0.47 , 0.11 ≤ δ ≤ 0.20 )

Magnetic topological insulators provide a platform for emergent phenomena arising from the interplay between magnetism and band topology. Here we report the single crystal growth, crystal structure, magnetic and transport properties, as well as the neutron scattering studies of topological insulator series (Ge 1–δ–x Mn x ) 2 ⁢Bi 2 ⁢Te 5 (x ≤ 0.47, 0.11 ≤ δ ≤ 0.20). Upon doping up to x = 0.47, the lattice parameter c decreases by 0.8%, while the lattice parameter a remains nearly unchanged. Significant Ge vacancies and Ge/Bi site mixing are revealed via elemental analysis as well as refinements of the neutron and x-ray diffraction data, resulting in holes dominating the charge transport. At x = 0.47, below 10.8 K, a bilayer A-type antiferromagnetic ordered state emerges, featuring an ordered moment of 3.0(3) μ B /Mn at 5 K, with the c axis as the easy axis. Magnetization data unveils a much stronger effective interlayer antiferromagnetic exchange interaction and a much smaller uniaxial anisotropy compared to MnBi 2 ⁢Te 4 . We attribute the former to the shorter nearest-neighbor Mn-Mn interlayer superexchange path and the latter to the smaller ligand-field splitting in (Ge 1–δ–x ⁢Mn x ) 2 ⁢Bi 2 ⁢Te 5 . Finally, our study demonstrates that this series of materials holds promise for the investigation of the layer Hall effect and quantum metric nonlinear Hall effect.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structure–Transport Properties Governing the Interplay in Humidity-Dependent Mixed Ionic and Electronic Conduction of Conjugated Polyelectrolytes

Polymeric mixed ionic-electronic conductors (MIECs) are of broad interest in the field of energy storage and conversion, opto-electronics, and bioelectronics. A class of polymeric MIECs are conjugated polyelectrolytes (CPEs), which possess a p-conjugated backbone imparting electronic transport characteristics along with side chains comprised of a pendant ionic group to allow for ionic transport. Here, our study focuses on the humidity-dependent structure-transport properties of poly[3-(potassium-n-alkanoate) thiophene-2,5-diyl] (P3KnT) CPEs with varied side-chain lengths of n = 4, 5, 6, and 7. UV-Vis spectroscopy along with electronic paramagnetic resonance (EPR) spectroscopy reveal the infiltration of water leads to a hydrated, self-doped state that allows for electronic transport. The resulting humidity-dependent ionic conductivity (σ i ) of the thin films shows a monotonic increase with relative humidity (RH) while electronic conductivity (σ e ) follows a nonmonotonic profile. The values of σ e continue to rise with increasing RH reaching a local maximum after which σ e begins to decrease. P3KnTs with higher n values demonstrate greater resiliency to increasing RH before suffering decrease in σ e . This drop in σ e is attributed to two factors. First, disruption of the locally-ordered π-stacked domains observed through in situ humidity-dependent grazing incidence wide angle X-ray scattering (GIWAXS) experiments can account for some of the decrease in σ e . A second and more dominant factor is attributed to the swelling of the amorphous domains where electronic transport pathways connecting ordered domains are impeded. P3K7T is most resilient to swelling (based on ellipsometry and water uptake measurements) where sufficient hydration allows for high σ i (1.0 × 10 -1 S/cm at 95% RH) while not substantially disrupting σ e (1.7 × 10 -2 S/cm at 85% RH and 8.0 × 10 -3 S/cm at 95% RH). Overall, our study highlights the complexity of balancing electronic and ionic transport in hydrated CPEs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Measurement of ion transport properties in ion exchange membranes for photoelectrochemical water splitting

Photoelectrochemical (PEC) water-splitting systems have the unique ability to produce renewable hydrogen directly from sunlight, independent of the electrical grid. These systems are therefore appealing technological options for resilient long-term energy storage. Ion selective membranes, such as monopolar and bipolar membranes, are a vital component of PEC water-splitting systems. These membranes allow for ionic conduction between the cathode and anode chambers, separation of products, and improved catalyst environments for reactions. In order to measure key properties and to study the performance of these ion exchange membranes, it is imperative to develop a robust testing protocol that can be used across the field. This paper introduces two standard electrochemical cells designed to directly measure ion transport properties in monopolar and bipolar membranes. The first electrochemical cell uses commercially available Pt disk electrodes to preform electrochemical impedance spectroscopy (EIS) and reliably measure through-plane conductivity of monopolar membranes. The second electrochemical cell uses four-point measurements with Luggin capillaries and a series of membrane configurations to perform current density-voltage and Faradaic efficiency (FE) measurements for water dissociation (WD) reactions on bipolar membranes. The cell designs and techniques laid out below allow for accurate measurement of ion transport parameters in ion exchange membranes, direct comparison of membranes being developed across the field, and in turn, greater advancements in ion exchange membranes and PEC water-splitting systems.

cation exchange membrane↗
DOE OSTI2021

Unlocking bulk and surface oxygen transport properties of mixed oxide-ion and electron conducting membranes with combined oxygen permeation cell and oxygen probe method

Surface exchange kinetics and bulk diffusion of oxygen are of paramount importance to the activity of oxygen electrocatalysis and performance of electrochemical devices such as fuel cell, metal-air batteries, and oxygen separation membranes. Conventional approaches to obtaining these transport properties are often limited to single property under a specific non-operation related condition. Here we use a combined oxygen permeation cell and oxygen probe methodology to simultaneously attain rates of oxygen surface exchange and bulk conductivity/chemical diffusivity of three representative mixed oxide-ion and electron conductors, namely SrCo 0.9 Ta 0.1 O 3-δ (SCT), La 0.6 Sr 0.4 CoO 3-δ (LSC) and La 0.6 Sr 0.4 FeO 3-δ (LSF), operated under a steady-state oxygen flux. The results explicitly show that SCT exhibit the highest oxide-ion conductivity/chemical diffusivity, fastest rates of surface oxygen exchange kinetics, thus promising to be the best oxygen electrocatalyst. Here, we have also mapped out the distribution of oxygen chemical potential gradient across the membranes and applied B-transport number concept to illustrate the rate-limiting steps in the overall oxygen permeation process.

42 ENGINEERING↗
DOE OSTI2020

Effect of network connectivity on the mechanical and transport properties of block copolymer gels

Establishing the independent tunability of transport and mechanical properties in polymer gels would significantly contribute to their implementation as transdermal drug delivery media, among other things. The work conducted herein uses facile changes in the formulation of physically crosslinked styrenic ABA/AB block copolymer organogels to alter their mechanical properties independently from the mass transport of an internally-loaded nanocarrier. Therefore, such independent tunability is made possible by altering the relative amounts of ABA triblock and AB diblock copolymers while holding total copolymer concentration fixed. Specifically, three series of gels each with a fixed total copolymer concentration (10, 20, or 30 wt%) comprised of varying triblock copolymer concentration are studied. Small angle x-ray scattering confirms that, at the nanoscale, only gel network connectivity changes within each series, while mechanical and release experiments show that increasing network connectivity leads to significant growth of gel moduli, but little change in nanocarrier release rate.

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

Change of Electrical and Transport Properties of Nickel Oxide by Carrier Concentration and Temperature through First-Principle Calculations

Abstract Nickel is typically used as one of the main components in electrical contact devices or connectors. Nickel oxide (NiO) is usually formed on the surfaces of electrodes and can negatively impact system performance by introducing electrical contact resistance. The thermal, electrical, and transport properties of NiO, as a Mott insulator or a p-type semiconductor, can be altered by operating and environmental conditions such as temperature and stress/strain by contact. In this study, we investigate the fundamental material properties of NiO through the first-principle calculations. First, we obtain and compare the lattice parameter, magnetic moment, and electronic structure for NiO via the WIEN2K simulations with four different potentials (i.e., GGA, GGA + U, LSDA, and LSDA + U). Then, using the WIEN2K simulation results with LSDA + U potential that produces a highly accurate bandgap for NiO, we calculate the electrical conductivity and electrical part of the thermal conductivity of nickel and NiO as a function of temperature and carrier concentration through the BoltzTraP simulations. Systematic simulation results revealed that the electrical conductivity relative to the relaxation time for NiO increases with the carrier concentration, while it shows a slightly decreasing trend with temperature under a fixed carrier concentration. By contrast, the electrical part of the thermal conductivity shows an increasing trend considering carrier concentration and temperature.

Shah, Nayem Md. Reza↗
DOE OSTI2021

Nanodevices engineering and spin transport properties of MnBi2Te4 monolayer

Abstract Two-dimensional (2D) magnetic materials are essential for the development of the next-generation spintronic technologies. Recently, layered van der Waals (vdW) compound MnBi 2 Te 4 (MBT) has attracted great interest, and its 2D structure has been reported to host coexisting magnetism and topology. Here, we design several conceptual nanodevices based on MBT monolayer (MBT-ML) and reveal their spin-dependent transport properties by means of the first-principles calculations. The pn -junction diodes and sub-3-nm pin -junction field-effect transistors (FETs) show a strong rectifying effect and a spin filtering effect, with an ideality factor n close to 1 even at a reasonably high temperature. In addition, the pip - and nin -junction FETs give an interesting negative differential resistive (NDR) effect. The gate voltages can tune currents through these FETs in a large range. Furthermore, the MBT-ML has a strong response to light. Our results uncover the multifunctional nature of MBT-ML, pave the road for its applications in diverse next-generation semiconductor spin electric devices.

Chemistry↗
DOE OSTI2023

Sonochemical Synthesis and Ion Transport Properties of Surfactant-Stabilized Carbon Nanotube Porins

Carbon nanotube porins (CNTPs), short segments of carbon nanotubes stabilized by a lipid coating, are a promising example of artificial membrane channels that mimic a number of key behaviors of biological ion channels. While the lipid-assisted synthesis of CNTPs may facilitate their subsequent incorporation into lipid bilayers, it limits the applicability of these pores in other self-assembled membrane materials and also precludes the use of large scale purified CNT feedstocks. In this report we demonstrate that CNTPs can be synthesized by sonochemical cutting of long CNT feedstocks in the presence of different surfactants, producing CNTS with transport properties identical to those obtained by the lipid-assisted procedure. Our results open up a large variety of synthetic routes for CNTP production.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Water-Surface Drag Coating: A New Route Toward High-Quality Conjugated Small-Molecule Thin Films with Enhanced Charge Transport Properties

Electronic properties of organic semiconductor (OSC) thin films are largely determined by their morphologies and crystallinities. However, solution-processed conjugated small-molecule OSC thin films usually exhibit abundant grain boundaries and impure grain orientations because of complex fluid dynamics during solution coating. Here, a novel methodology, water-surface drag coating, is demonstrated to fabricate high-quality OSC thin films with greatly enhanced charge transport properties. This method utilizes the water surface to alter the evaporation dynamics of solution to enlarge the grain size, and a unique drag-coating process to achieve the unidirectional growth of organic crystals. Furthermore, using 2,8-difluoro-5,11-bis(triethylsilylethynyl)anthradithiophene (Dif-TES-ADT) as an example, thin films with millimeter-sized single-crystal domains and pure crystallographic orientations are achieved, revealing a significant enhancement (4.7 times) of carrier mobility. More importantly, the resulting film can be directly transferred onto any desired flexible substrates, and flexible transistors based on the Dif-TES-ADT thin films show a mobility as high as 16.1 cm 2 V -1 s -1 , which represents the highest mobility value for the flexible transistors reported thus far. The method is general for the growth of various high-quality OSC thin films, thus opening up opportunities for high-performance organic flexible electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Charge Transport Properties of Lithium Superoxide in Li–O 2 Batteries

The theoretical energy density of lithium–oxygen (Li–O 2 ) batteries is extremely high, although there are many challenges that must be overcome to achieve high energy density in a manufactured cell. For example, little is known about the properties of one of the key intermediates, lithium superoxide (LiO 2 ), which until recently had not been stabilized in bulk form. In this work, lithium superoxide was deposited onto iridium–reduced graphene oxide (Ir–rGO) cathodes in a Li–O 2 system under a flow of O 2 . Lithium peroxide (Li 2 O 2 ) was subsequently produced on the cathode surface in an inert Ar atmosphere. Based on a detailed analysis of electrochemical impedance spectroscopy data, it was demonstrated experimentally for the first time that the charge transport resistance through LiO 2 was much lower than for Li 2 O 2 and correlated with lower LiO 2 charge overpotentials. We report this result indicates that LiO 2 has good electronic conductivity and confirms previous theoretical predictions that bulk LiO 2 has better charge transport properties than Li 2 O 2 . In addition, impedance and other characterization of Li 2 O 2 formation from LiO 2 in an Ar atmosphere revealed that when surface-mediated Li 2 O 2 formation occurs, it has a significantly lower discharge potential than when it forms through a solution-phase-mediated process. These significant findings will contribute to the development of Li–O 2 batteries through better understanding of LiO 2 properties and formation mechanisms.

25 ENERGY STORAGE↗
DOE OSTI2021

Net Electronic Charge as an Effective Electronic Descriptor for Oxygen Release and Transport Properties of SrFeO 3 -based Oxygen Sorbents

Perovskite oxides, as oxygen sorbents, exhibit excellent potential in thermochemical redox applications such as chemical looping air separation (CLAS), resulting from their excellent redox properties and high tunability. The structural and compositional flexibility of perovskites, while making these mixed oxides highly versatile, also poses challenges for their design and optimization. Moreover, the elevated operating temperature and dynamic oxygen partial pressure swings during redox processes add additional complications for oxygen sorbent design. From a fundamental standpoint, finding simple yet effective descriptors for the effect of cation substitutions on oxygen sorbents’ redox and oxygen transport properties are of significant importance for rational optimization of perovskite-based oxygen sorbents. In the present study, a series of A/B-site-doped SrFeO 3-δ perovskites are investigated using density functional theory (DFT) + U simulations. From these simulations, an effective electronic structural descriptor, the net electronic charge (Δe) of oxygen anions, is extracted based on its excellent correlations with vacancy formation energy, experimentally derived oxygen capacity, and oxygen vacancy migration barrier. Overall, these findings provide an effective tool to correlate the oxygen sorbents’ redox performances with a simple yet physically meaningful descriptor for rational design and optimization of perovskites in the context of CLAS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗