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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Structure and proton conduction in sulfonated poly(ether ether ketone) semi-permeable membranes: a multi-scale computational approach.

The design of polymeric membranes for proton or ionic exchange highly depends on the fundamental understanding of the physical and molecular mechanisms that control the formation of the conduction channels. There is an inherent relation between the dynamical structure of the polymeric membrane and the electrostatic forces that drive membrane segregation and proton transport. Here, we used a multi-scale computational approach to analyze the morphology of sulfonated poly(ether ether ketone) membranes at the mesoscale. A self-consistent description of the electrostatic phenomenon was adopted, where discrete polymer chains and a continuum proton field were embedded in a continuum fluid. Brownian dynamics was used for the evolution of the suspended polymer molecules, while a convection-diffusion transport equation, including the Nernst-Planck diffusion mechanism, accounted for the dynamics of the proton concentration field. We varied the polymer concentration, the degree of sulfonation and the level of confinement to find relationships between membrane structure and proton conduction. Our results indicate that the reduced mobility of polymer chains, at concentrations above overlap, and a moderate degree of sulfonation -i.e., 30% - are essential elements for membrane segregation and proton domain connectivity. These conditions also ensure that the membrane structure is not affected by size or by potential gradients. Importantly, our analysis shows that membrane conductivity and current are linearly dependent on polymer concentration and quadratically dependent on the degree of sulfonation. We found that the optimal polymeric membrane design requires a polymer concentration above overlap and a degree of sulfonation around 50%. These conditions promote a dynamical membrane morphology with a constant density of proton channels. Our results and measurements agree with previous experimental works, thereby validating our model and observations.

Molina, Jarol↗
DOE OSTI2022

Electronic structure manipulation via composition tuning for the development of highly conductive and acid-stable oxides

Exploring materials that simultaneously possess high conductivity and electrochemical stability is critical for various energy-conversion applications. In this study, our combined computations and experiments suggest the Mg–Ti–O chemical space for novel ternary oxide compounds offering high electrical conductivity and corrosion stability in acidic conditions to be potentially used as catalyst supporter of polymer electrolyte membrane fuel cells. High electrical conductivity (6.09 × 10 -1 S cm -1 ) is achieved at room temperature by tuning the chemical composition of Mg 1-x Ti 2+x O 5 while still maintaining good corrosion stability (1.2 × 10 -4 mA cm -2 after six days) in acidic conditions. Furthermore, we discover that a reducing gas environment during the synthesis increases the Ti solubility in Mg 1-x Ti 2+x O 5 with a reduced valence state of Ti, thus resulting in high conductivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Effect of orientation anisotropy on calculating effective electrical conductivities

This paper develops an analytical effective medium theory (EMT) equation for calculating the effective conductivity of a mixture based on Maxwell's and Maxwell-Garnett’s theories, extended to higher volume fractions using Bruggeman's unsymmetrical treatment (BUT), with a long term goal of extending the treatment to mixtures more representative of real materials in order to calculate their effective electrical conductivity. The development accounts for spheroid shaped inclusions of varying degrees of anisotropic orientation. The orientation is described by the introduction of a distribution function. Two methodologies valid for the inclusion dilute limit were used to evaluate the effective conductivity: one based on Maxwell's far field approach, and the other based on the Maxwell-Garnett in the matrix approach. It was found that while the dilute limit equations for the effective conductivity were different, the final EMT equations derived by applying BUT collapsed to the same formula which was generalized for anisotropic orientation based on the distribution function presented.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Conductivity study and fourier transform infrared (FTIR) characterization of methyl cellulose solid polymer electrolyte with sodium iodide conducting ion

Sodium ion (Na{sup +}) based solid polymer electrolyte (SPE) has been prepared using solution cast technique with distilled water as solvent and Methylcellulose (MC) as a polymer host. Methylcellulose polymer was chosen as the polymer host due to the abundance of lone pair electrons in the carbonyl and C-O-C constituents, which in turn provide multiple hopping sites for the Na{sup +} conducting ions. Variable compositions of sodium iodide (NaI) salt were prepared to investigate the optimum MC-NaI weight ratio. Results from Electrical Impedance Spectroscopy (EIS) technique show that pure methylcellulose has a low conductivity of 3.61 × 10{sup −11} S/cm.The conductivity increases as NaI content increases up to optimum NaIcomposition of 40 wt%, which yields an average conductivity of 2.70 × 10{sup −5} S/cm.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Thickness, humidity, and polarization dependent ferroelectric switching and conductivity in Mg doped lithium niobate

Mg doped lithium niobate (Mg:LN) exhibits several advantages over undoped LN such as resistance to photorefraction, lower coercive fields, and p-type conductivity that is particularly pronounced at domain walls and opens up a range of applications, e.g., in domain wall electronics. Engineering of precise domain patterns necessitates well founded knowledge of switching kinetics, which can differ significantly from that of undoped LN. In this work, the role of humidity and sample composition in polarization reversal has been investigated under application of the same voltage waveform. Control over domain sizes has been achieved by varying the sample thickness and initial polarization as well as atmospheric conditions. In addition, local introduction of proton exchanged phases allows for inhibition of domain nucleation or destabilization, which can be utilized to modify domain patterns. Polarization dependent current flow, attributed to charged domain walls and band bending, demonstrates the rectifying ability of Mg:LN in combination with suitable metal electrodes that allow for further tailoring of conductivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Pascal conductance series in ballistic one-dimensional LaAlO 3 /SrTiO 3 channels

One-dimensional electronic systems can support exotic collective phases because of the enhanced role of electron correlations. We describe the experimental observation of a series of quantized conductance steps within strongly interacting electron waveguides formed at the lanthanum aluminate–strontium titanate (LaAlO 3 /SrTiO 3 ) interface. The waveguide conductance follows a characteristic sequence within Pascal’s triangle: (1, 3, 6, 10, 15, …) e 2 /h , where e is the electron charge and h is the Planck constant. This behavior is consistent with the existence of a family of degenerate quantum liquids formed from bound states of n = 2, 3, 4, … electrons. Our experimental setup could provide a setting for solid-state analogs of a wide range of composite fermionic phases.

Science & Technology - Other Topics↗
DOE OSTI2018

The Variable Saturation Hydraulic Conductivity Method for Improving Soil Water Content Simulation in EPIC and APEX Models

Core Ideas We propose VSHC for calculating soil water percolation in continuous models. VSHC relates permeability to daily hydraulic properties to estimate hydraulic conductivity. VSHC performed well at field scale and improved estimates of peak streamflows. Soil water percolation is a key process in the life cycle of water in fields, watersheds, and river basins. The Environmental Policy Integrated Climate (EPIC) and the Agricultural Policy/Environmental eXtender (APEX) are continuous models developed for evaluating the environmental effects of agricultural management. Traditionally, these models have simulated soil water percolation processes using a tipping‐bucket approach, with the rate of flow limited by the saturated hydraulic conductivity. This simple approach often leads to inaccuracy in simulating elevated soil water conditions where soil water content (SWC) levels may remain above field capacity under prolonged wet weather periods or limited drainage. To overcome this deficiency, a new submodel, the variable saturation hydraulic conductivity (VSHC) method, was developed for simulating soil water percolation processes using a nonlinear equation to estimate the effective hydraulic conductivity as a function of the SWC and soil properties. The VSHC method was evaluated at three sites in the United States and two sites in Europe. In addition, a numerical solution of the Richards equation was used as a benchmark for SWC comparison. Results show that the VSHC method substantially improves the accuracy of the SWC simulation in long‐term simulations, particularly during wet periods. At the watershed scale, results on the Riesel Y2 watershed indicate that the VSHC method enhances model performance in the high‐flow regime of channel peak flows because of the improved estimation of SWC, which implies that the improved SWC simulation at the field scale is beneficial to hydrologic modeling at the watershed scale.

Doro, Luca↗
NASA NTRS2005

Electrical Conductivity of Ferritin Proteins by Conductive AFM

Electrical conductivity measurements were performed on single apoferritin and holoferritin molecules by conductive atomic force microscopy. Conductivity of self-assembled monolayer films of ferritin molecules on gold surfaces was also measured. Holoferritin was 5-25 times more conductive than apoferritin, indicating that for holoferritin most electron-transfer goes through the ferrihydrite core. With 1 V applied, the average electrical currents through single holoferritin and apoferritin molecules were 2.6 PA and 0.19 PA, respectively.

Xu, Degao↗
NASA NTRS2009

Method for Measuring Thermal Conductivity of Small Samples Having Very Low Thermal Conductivity

This paper describes the development of a hot plate method capable of using air as a standard reference material for the steady-state measurement of the thermal conductivity of very small test samples having thermal conductivity on the order of air. As with other approaches, care is taken to ensure that the heat flow through the test sample is essentially one-dimensional. However, unlike other approaches, no attempt is made to use heated guards to block the flow of heat from the hot plate to the surroundings. It is argued that since large correction factors must be applied to account for guard imperfections when sample dimensions are small, it may be preferable to simply measure and correct for the heat that flows from the heater disc to directions other than into the sample. Experimental measurements taken in a prototype apparatus, combined with extensive computational modeling of the heat transfer in the apparatus, show that sufficiently accurate measurements can be obtained to allow determination of the thermal conductivity of low thermal conductivity materials. Suggestions are made for further improvements in the method based on results from regression analyses of the generated data.

Miller, Robert A.↗
DOE OSTI2015

Electrically conductive proppant and methods for detecting, locating and characterizing the electrically conductive proppant

Electrically conductive proppants and methods for detecting, locating, and characterizing same are provided. The electrically conductive proppant can include a substantially uniform coating of an electrically conductive material having a thickness of at least 500 nm. The method can include injecting a hydraulic fluid into a wellbore extending into a subterranean formation at a rate and pressure sufficient to open a fracture therein, injecting into the fracture a fluid containing the electrically conductive proppant, electrically energizing the earth at or near the fracture, and measuring three dimensional (x, y, and z) components of electric and magnetic field responses at a surface of the earth or in an adjacent wellbore.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Electrically conductive proppant and methods for detecting, locating and characterizing the electrically conductive proppant

Electrically conductive proppants and methods for detecting, locating, and characterizing same are provided. The electrically conductive proppant can include a substantially uniform coating of an electrically conductive material having a thickness of at least 500 nm. The method can include injecting a hydraulic fluid into a wellbore extending into a subterranean formation at a rate and pressure sufficient to open a fracture therein, injecting into the fracture a fluid containing the electrically conductive proppant, electrically energizing the earth at or near the fracture, and measuring three dimensional (x, y, and z) components of electric and magnetic field responses at a surface of the earth or in an adjacent wellbore.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Electrically conductive proppant and methods for detecting, locating and characterizing the electrically conductive proppant

Electrically conductive proppants and methods for detecting, locating, and characterizing same are provided. The electrically conductive proppant can include a substantially uniform coating of an electrically conductive material having a thickness of at least 500 nm. The method can include injecting a hydraulic fluid into a wellbore extending into a subterranean formation at a rate and pressure sufficient to open a fracture therein, injecting into the fracture a fluid containing the electrically conductive proppant, electrically energizing the earth at or near the fracture, and measuring three dimensional (x, y, and z) components of electric and magnetic field responses at a surface of the earth or in an adjacent wellbore.

Cannan, Chad↗
DOE OSTI2019

Six Quaternary Chalcogenides of the Pavonite Homologous Series with Ultralow Lattice Thermal Conductivity

Six new quaternary chalcogenides belonging to the pavonite sulfosalt mineral family with the general formula M n+1 (Bi/ Sb) 2 Q n+5 (n = 2-7) were synthesized by direct reactions of the elements at high temperatures. The compounds include InPbBi 3 S 7 (n = 2), In 0.5 Mn 2 Bi 3.5 Se 8 (n = 3), CdPb 2 Bi 4 S 9 (n = 4), Ag 1.5 CdBi 5.5 Se 10 (n = 5), Ag 2 CdBi 6 Se 11 (n = 6), and Ag 2.5 CdSb 6.5 Se 12 (n = 7) and crystallized in the monoclinic space group C2/m. The pavonite structure consists of two alternating slabs, a thinner slab composed of pairs of monocapped trigonal prisms separated by octahedra and a thicker slab with a galena-like structure motif. In the general formula, n corresponds to the number of octahedra along the diagonal direction of the galena-like slab. The complex compositions, mixed occupancies of the cations, and quasi-two-dimensional structures endow compounds of this family with extremely low thermal conductivity. Here, the charge and thermal transport properties of CdPb 2 Bi 4 S 9 and CdAg 2 Bi 6 Se 11 were characterized from 300 to 810 K, and both materials exhibited n-type semiconductor behaviors and ultralow lattice thermal conductivities of less than 0.35 W·m –1 ·K –1 for CdAg 2 Bi 6 Se 11 and 0.73 W·m –1 ·K –1 for CdPb 2 Bi 4 S 9 in the measured temperature range. Density functional theory calculations revealed the origins of this low lattice thermal conductivity to be a combination of the low Debye temperature, small phonon velocities, and large Grüneisen parameters. Thermoelectric properties were measured, and the highest ZT values of 0.53 and 0.95 for undoped CdPb 2 Bi 4 S 9 and CdAg 2 Bi 6 Se 11 , respectively, were attained at 775 K.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Thermal Interface Conductance Between Aluminum and Silicon by Molecular Dynamics Simulations

The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The findings demonstrate the size dependence of the interface thermal conductance and the effect of electron–phonon coupling on the interface thermal conductance. To understand the mechanism of interface resistance, the vibration power spectra are calculated. We postulate that the atomic level disorder near the interface is an important aspect of interfacial phonon transport, which leads to a modification of the phonon states near the interface. There, the vibrational spectrum near the interface greatly differs from the bulk. This change in the vibrational spectrum affects the results predicted by AMM and DMM theories and indicates new physics is involved with phonon transport across interfaces.

42 ENGINEERING↗
DOE OSTI2020

Comparison of Single-Ion Conducting Polymer Gel Electrolytes for Sodium, Potassium, and Calcium Batteries: Influence of Polymer Chemistry, Cation Identity, Charge Density, and Solvent on Conductivity

From the standpoint of material diversification and sustainability, the development of so-called “beyond lithium-ion” battery chemistries is important for the future of energy storage. Na, K, and Ca are promising as the basis for battery chemistries in that these elements are highly abundant. Here, a series of single-ion conducting polymer electrolytes (SIPEs) for Na, K, and Ca batteries are synthesized and investigated. The two classes of metal cation neutralized SIPEs compared are crosslinked poly(ethylene glycol) dimethacrylate-x-styrene sulfonate (PEGDMA-SS) and poly(tetrahydrofuran) diacrylate-x-4-styrenesulfonyl (trifluoromethylsulfonyl)imide (PTHFDA-STFSI); three cation types, three charge densities, and four swelling states are examined. The impact on conductivity of all of these parameters is studied, and in conjunction with small angle X-ray scattering (SAXS), it is found that promoting ion dissociation and preventing the formation of dense ionic aggregates facilitates ion transport. These results indicate many of the lessons learned from the Li SIPE literature can be translated to beyond Li chemistries. At 25 °C, the best performing Na/K and Ca exchanged polymers yield active cation conductivity on the order of 10 –4 S/cm and 10 –6 S/cm, respectively, for ethylene carbonate:propylene carbonate gelled SIPEs, and 10 –5 S/cm and 10 –7 S/cm, respectively, for glyme gelled SIPEs.

X-ray scattering↗
DOE OSTI2017

Glass-Like Through-Plane Thermal Conductivity Induced by Oxygen Vacancies in Nanoscale Epitaxial La 0.5 Sr 0.5 CoO 3– δ [Glass-Like Thermal Conductivity Induced by Oxygen Vacancies in Nanoscale Epitaxial La 0.5 Sr 0.5 CoO 3– δ ]

Here, ultrafast time-domain thermoreflectance (TDTR) is utilized to extract the through-plane thermal conductivity (Λ LSCO ) of epitaxial La 0.5 Sr 0.5 CoO 3–δ (LSCO) of varying thickness (<20 nm) on LaAlO 3 and SrTiO 3 substrates. These LSCO films possess ordered oxygen vacancies as the primary means of lattice mismatch accommodation with the substrate, which induces compressive/tensile strain and thus controls the orientation of the oxygen vacancy ordering (OVO). TDTR results demonstrate that the room-temperature Λ LSCO of LSCO on both substrates (1.7 W m –1 K –1 ) are nearly a factor of four lower than that of bulk single-crystal LSCO (6.2 W m –1 K –1 ). Remarkably, this approaches the lower limit of amorphous oxides (e.g., 1.3 W m –1 K –1 for glass), with no dependence on the OVO orientation. Through theoretical simulations, origins of the glass-like thermal conductivity of LSCO are revealed as a combined effect resulting from oxygen vacancies (the dominant factor), Sr substitution, size effects, and the weak electron/phonon coupling within the LSCO film. The absence of OVO dependence in the measured Λ LSCO is rationalized by two main effects: (1) the nearly isotropic phononic thermal conductivity resulting from the imperfect OVO planes when δ is small; (2) the missing electronic contribution to Λ LSCO along the through-plane direction for these ultrathin LSCO films on insulating substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Thermoreversible Morphology and Conductivity of a Conjugated Polymer Network Embedded in Block Copolymer Self-Assemblies

Self-assembly of block copolymers provides numerous opportunities to create functional materials, utilizing self-assembled microdomains with a variety of morphology and periodic architectures as templates for functional nanofillers. Here new progress is reported toward the fabrication of thermally responsive and electrically conductive polymeric self-assemblies made from a water-soluble poly(thiophene) derivative with short poly(ethylene oxide) side chains and Pluronic L62 block copolymer solution in water. The structural and electrical properties of conjugated polymer-embedded self-assembled architectures are investigated by combining small-angle neutron and X-ray scattering, coarse-grained molecular dynamics simulations, and impedance spectroscopy. The L62 solution template organizes the conjugated polymers by stably incorporating them into the hydrophilic domains thus inhibiting aggregation. The changing morphology of L62 during the micellarto- lamellar phase transition defines the embedded conjugated polymer network. As a result, the conductivity is strongly coupled to the structural change of the templating L62 phase and exhibits thermally reversible behavior with no signs of quenching of the conductivity at high temperature. In conclusion, this study shows promise for enabling more flexibility in processing and utilizing water-soluble conjugated polymers in aqueous solutions for self-assembly based fabrication of stimuli-responsive nanostructures and sensory materials.

36 MATERIALS SCIENCE↗