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DOE OSTI2024

Coal-derived electrically conductive asphalt pavements for snow/ice melting: From laboratory to field

Timely removal of ice and snow from roads is critical to safe, fast, and uninterrupted transportation networks in cold regions. Constructing electrically conductive asphalt pavements to melt the ice and snow on the roads through resistive eating is an emerging alternative technology to traditional snow/ice removal approaches such as utilizing snowplow machines and deicing chemicals. Carbon-based fibers and fillers including carbon fiber and graphite have been widely reported to make electrically conductive hot mix asphalt mixtures for pavement snow/ice-melting applications. This study aimed to develop and demonstrate a novel type of electrically conductive asphalt pavements for snow/ice-melting, which utilizes electrically conductive cold mix asphalt (CMA) mixtures incorporating coal-derived carbon-based coke aggregate as resistive heating elements. Both laboratory experiments and field tests were conducted to investigate the electrical, mechanical, and thermal properties of such electrically conductive asphalt mixtures and pavements. The laboratory experiment results indicated that the electrically conductive CMA mixtures incorporating coke aggregate had sufficiently high electrical conductivity and satisfactory mechanical performance and the pavement prototype slab utilizing a thin layer of such CMA mixtures could successfully raise the pavement surface temperatures to 8.3–11.7 °C rom a low temperature of –5 °C with an input power density of 473 W/m 2 . The field test results showed that the full-scale coal-derived electrically conductive asphalt pavements were able to increase the pavement surface temperatures when electricity was applied, but the magnitude of temperature increase was highly dependent on the power density. Furthermore, it is promising to use coke aggregate to construct coal-derived electrically conductive asphalt pavements for snow/ice melting.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Impact of Side Chain Chemistry on Lithium Transport in Mixed Ion–Electron-Conducting Polymers

We discuss how typical design strategies for mixed ion-electron conduction in polymers have focused on overall ionic conductivity, without specificity for anion vs. cation conduction. Here, we demonstrate that side chain chemistry can be used to control Li+ conductivity in semiconducting polymers. This design principle is significant for applications which require Li+ specific transport, such as Li-ion batteries. We show that a polythiophene functionalized with an ionic liquid side chain demonstrates higher conductivity and lithium transference than a more commonly studied ether-functionalized P3AT derivative. Poly(3-(6’-(N-methylimidazolium) hexyl)thiophene TFSI–) (P3HT-Im+TFSI–) can solvate and conduct ions up to salt concentrations of r=1.0 (where r = [moles of salt]/[moles of monomer]) while achieving ionic conductivity of ≈10–3 S/cm at 80°C, and a lithium transference number of 0.36. On the other hand, poly(3¬-(methoxyethoxyethoxymethyl) thiophene) (P3MEEMT) shows a peak conductivity of ≈10–5 S/cm at r=0.05 and 80°C, with near zero lithium transport. This work shows that multiple high dielectric moieties can be used to drive ion conduction in semiconducting polymers, but diffuse, cationic side chains such as imidazolium are preferred for Li-ion conduction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Thermal Conductivity of β-Phase Ga 2 O 3 and (Al x Ga 1– x ) 2 O 3 Heteroepitaxial Thin Films

Heteroepitaxy of β-phase gallium oxide (β-Ga 2 O 3 ) thin films on foreign substrates shows promise for the development of next-generation deep ultraviolet solar blind photodetectors and power electronic devices. In this work, the influences of the film thickness and crystallinity on the thermal conductivity of ($\bar{2}01$)-oriented β-Ga 2 O 3 heteroepitaxial thin films were investigated. Unintentionally doped β-Ga 2 O 3 thin films were grown on c-plane sapphire substrates with off-axis angles of 0° and 6° toward $\langle$$11\bar{2}0$$\rangle$ via metal–organic vapor phase epitaxy (MOVPE) and low-pressure chemical vapor deposition. The surface morphology and crystal quality of the β-Ga 2 O 3 thin films were characterized using scanning electron microscopy, X-ray diffraction, and Raman spectroscopy. The thermal conductivities of the β-Ga 2 O 3 films were measured via time-domain thermoreflectance. The interface quality was studied using scanning transmission electron microscopy. The measured thermal conductivities of the submicron-thick β-Ga 2 O 3 thin films were relatively low as compared to the intrinsic bulk value. The measured thin film thermal conductivities were compared with the Debye–Callaway model incorporating phononic parameters derived from first-principles calculations. The comparison suggests that the reduction in the thin film thermal conductivity can be partially attributed to the enhanced phonon-boundary scattering when the film thickness decreases. They were found to be a strong function of not only the layer thickness but also the film quality, resulting from growth on substrates with different offcut angles. Growth of β-Ga 2 O 3 films on 6° offcut sapphire substrates was found to result in higher crystallinity and thermal conductivity than films grown on on-axis c-plane sapphire. However, the β-Ga 2 O 3 films grown on 6° offcut sapphire exhibit a lower thermal boundary conductance at the β-Ga 2 O 3 /sapphire heterointerface. In addition, the thermal conductivity of MOVPE-grown ($\bar{2}01$)-oriented β-(Al x Ga 1–x ) 2 O 3 thin films with Al compositions ranging from 2% to 43% was characterized. Because of phonon-alloy disorder scattering, the β-(Al x Ga 1–x ) 2 O 3 films exhibit lower thermal conductivities (2.8–4.7 W/m∙K) than the β-Ga 2 O 3 thin films. The dominance of the alloy disorder scattering in β-(Al x Ga 1–x ) 2 O 3 is further evidenced by the weak temperature dependence of the thermal conductivity. This work provides fundamental insight into the physical interactions that govern phonon transport within heteroepitaxially grown β-phase Ga 2 O 3 and (Al x Ga 1–x ) 2 O 3 thin films and lays the groundwork for the thermal modeling and design of β-Ga 2 O 3 electronic and optoelectronic devices.

36 MATERIALS SCIENCE↗

DOE OSTI2025

An Optothermal Raman Model Accounting for Convection, Radiation, and Substrate Effects for Evaluation of the Thermal Conductivity of Two‐Dimensional Coatings

Thermal conductivity of two‐dimensional (2D) materials is important to characterize as this will govern thermal transport physics in the various thermal and energy applications benefitting from the unique properties of these materials. Here, analytical and numerical techniques are presented to determine the thermal conductivity and interfacial conductance of a 2D material coating using confocal micro‐Raman spectroscopy as a noncontact diagnostic. While several methods have been proposed for calculating the values of thermal conductivity, interfacial conductance, and spatial temperature profile, these models often do not consider effects of radiation, convection, and substrate resistance on the temperature and heat flux profiles. We present a model to calculate the thermal conductivity and interfacial conductance which accounts for convection, radiation, and substrate effects to characterize a variety of 2D material coatings, which is demonstrated using large area graphene transferred onto copper and nickel substrates. Convection and radiation effects are found to have a negligible effect on the temperature profile of supported coatings, while the substrate effects have a considerable effect and therefore impact the quantification of thermal conductivity and interfacial conductance in addition to limiting the spatial resolution of the technique. These findings will allow for more accurate and reproducible extraction of the thermal conductivity of graphene and other 2D material coatings when employing noncontact optothermal Raman spectroscopy methods.

2D coatings↗

DOE OSTI2024

Experimental and numerical investigation of fracture conductivity between non-smooth rock surfaces with and without proppant

The enhancement of fracture conductivity is vital for the efficient recovery of subsurface resources, such as geothermal energy and petroleum hydrocarbons. Proppants, granular materials injected into hydraulic fractures to maintain their conductivity, have been studied primarily in the context of smooth fractures (i.e., fractures between smooth rock surfaces). However, non-smooth fractures (i.e., fractures between rough rock surfaces) are common in geoenergy reservoirs and thus require further investigations. In this study, we conducted laboratory measurements of fracture conductivity on shale slabs with non-smooth surfaces and carried out numerical simulation using the lattice Boltzmann (LB) method, which aimed to investigate the conductivity of non-smooth fractures with and without proppants placement. When ceramic proppant with an areal concentration of 2 lb/ft 2 was placed in the fracture, the conductivity was enhanced by roughly 3-8 times compared to fractures without proppant. In fractures with proppant, gas-measured conductivity was higher than that measured with water due to proppant embedment caused by water. The experiments demonstrate the advantages of using proppant in fractures, even if the rock surface roughness can provide certain fracture conductivity via the self-propping mechanism. For fractures without proppants, high rock surface roughness is not necessarily favorable for enhancing fracture conductivity because the self-propping mechanism requires shear slip along the fracture surface. If there is no shear slip, high rock surface roughness can cause a detrimental effect on the fracture conductivity due to the interlocking effect. Utilizing advanced experimental equipment and LB modeling, this research explores the interplays between proppant placement, fracture geometry, and stress conditions to develop a comprehensive understanding of the productivity in non-smooth fractures. Further, the outcomes of this investigation indicate the importance of creating fractures with surface roughness during hydraulic fracturing and will contribute to the development of more efficient stimulation techniques for subsurface energy extraction.

15 GEOTHERMAL ENERGY↗

DOE OSTI2021

Stress-sensitivity of fracture conductivity of Tuscaloosa Marine Shale cores

Production decline from wells producing from shale rocks is typically quite rapid. One possible factor responsible for such decline is loss in fracture conductivity. This is true in the case of the Tuscaloosa Marine shale reservoir. In this work, the stress-dependent fracture conductivity of TMS core samples is investigated using five propped cores under varying stress conditions. In addition, the effects of static rock mechanical properties and rock mineralogy on conductivity decline are investigated. The mineralogy of each core sample was determined by X-ray Diffraction analysis. Fracture conductivity was measured using a Hassler-type pressure core holder with a pressure rating of 15,000 psi (103.42 MPa). Estimated rock mechanical properties showed that shale anisotropy could affect fracture conductivity. The time decline in conductivity revealed two possible decline trends, a) decline from the reduction in induced fracture width, and b) decline from the healing of developed micro-cracks. An exponential decline in fracture conductivity with increasing confinement pressure was observed with an average decline rate constant of 3.15 x 10 -10 mPa -1 . While rock mineralogy did not have any clear relationship with conductivity decline, the effects of rock mechanical properties were only important at 10.34 MPa confinement pressure and above. The observation showed that a high Young's modulus correlate to high conductivity, whereas a high Poisson's ratio correlate to low conductivity. This study provides useful observations for optimizing fracture design to enhance well productivity in the TMS.

02 PETROLEUM↗

DOE OSTI2016

A study of the oriented composites with the conductive segregated structure obtained via solid-phase processing of the UHMWPE reactor powder mixed with the carbon nanofillers

Electrically conductive oriented polymer nano-composites of different compositions, based on the reactor powder of ultra-high-molecular-weight polyethylene (UHMWPE) with a special morphology, filled with particles of nanostructured graphite (NG), multi-walled carbon nanotubes (MWCNTs), and electrically conductive carbon black (CB), were investigated. Polymer composites were obtained via compaction of the mechanical mixture of the polymer and filler powder, followed by uniaxial deformation of the material under homogeneous shear (HS) conditions (all of the processing stages were conducted at room temperature). Resulted composites possess a high tensile strength, high level of the electrical conductivity and low percolation threshold, owing it to the formation of the segregated conductive structure, The influence of the type of nanosized carbon filler, degree of the deformation under HS condition, temperature and etc. on the electrical conductivity and mechanical properties of strengthened conductive composites oriented under homogeneous shear conditions was investigated. Changes in the electrical conductivity of oriented composite materials during reversible “tension–shrinkage” cycles along the orientation axis direction were studied. A theoretical approach, describing the process of transformation of the conductive system as a response on polymer phase deformation and volume change, was proposed, based on the data received from the analysis of the conductivity behavior during the uniaxial deformation and thermal treatment of composites.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

Thermal Conductivity of a Novel Salt-Hydrogel Complex as a Phase Change Material for Building Thermal Management

Use of electricity for space heating, ventilation and air conditioning in buildings may be better managed through temporary energy storage. Compared with electrochemical storage, the levelized cost of thermal energy storage systems can be lower depending on geographical location and thermophysical properties [1]. In any phase change material (PCM), the rate of absorption and release of thermal energy increases with higher thermal conductivity [2]. However, leading PCMs like paraffin waxes have thermal conductivities on the order of 0.1 W/mK. Glauber’s salt, a salt hydrate, possesses a relatively high thermal conductivity but suffers from supercooling and phase segregation. Research has shown that polymer-based composites with salt hydrates can prevent phase segregation and limit supercooling over hundreds of cycles [3] though the thermal conductivity of the composite may be reduced leading to low energy storage rates. Here, we report thermal conductivity measurements on polymer hydrogels which are stable in solutions of Glauber’s salt. To measure thermal conductivity of soft gels, we use a 3-omega method [4] where heat flows bidirectionally through a substrate below and through a gel placed on top. This suits measurements of both gels and liquids unlike transient plane heat source or transient hot wire methods. We report measurements of thermal conductivity of salt-hydrogel complexes as a function of temperature, cross-linking and salt concentration. In addition, we present modeling of thermal conductivity of sodium sulfate solutions with available theories. We finally employ polarized optical microscopy to observe inside the transparent hydrogel networks, showing that precipitating crystals may influence thermal conductivity measurements for high salt concentrations. Our thermal conductivity results combined with enthalpy of phase change, mass density and specific heat are essential to accurately design thermal storage systems for energy-efficient buildings.

composite, thermal conductivity↗

DOE OSTI2020

Predicting Saturated Hydraulic Conductivity over Time for Degrading Saltstone Vault Concrete - 20376

At the Savannah River Site (SRS), low-level liquid tank waste is mixed with cementitious materials to produce a solid, monolithic waste form referred to as saltstone. The liquid saltstone mixture is pumped into massive concrete structures referred to as saltstone disposal units (SDUs) for curing and long-term storage. SDUs are vaults made of high performance concrete forming a barrier between saltstone and the surrounding environment. Predicting the long-term performance of SDU vault concrete, as well as the saltstone material itself, is critical to understanding the potential releases of radionuclides to the surrounding environment as described in the Saltstone Disposal Facility (SDF) performance assessment (PA). The hydraulic conductivity profile for SDU vault concrete was conservatively assumed to degrade linearly from the initial saturated hydraulic conductivity of the intact concrete over a long period of time. The initial hydraulic properties of saturated SDU vault concrete have been measured, and the final hydraulic properties of degraded vault concrete are assumed to be the same as the porous backfill material that will surround the vault after closure. The assumed final condition of the vault concrete is also conservative in that it provides a greater estimate of water penetration through the vault than would generally be expected. Therefore, insights that provide more realistic but conservative estimates as to how degradation processes may change the hydraulic properties of the SDU vault concrete, the time dependent relationship of the vault concrete hydraulic properties to degradation (and thus time), and the final hydraulic properties of the vault concrete provides useful additions to the SDF PA. This paper focuses on the assumption that the saltstone vault concrete saturated hydraulic conductivity would decrease linearly as a function of degradation time; this assumption resulted from a worst-case, weighted (by relative layer thickness), arithmetic average of intact and backfill material hydraulic conductivities representing flow parallel to a layered system. This research indicates that the effective saturated hydraulic conductivity of the degraded SDU vault concrete should be based on the relative thickness-weighted geometric mean of the intact and degraded layers hydraulic conductivities. This alternative, which is supported extensively in the relevant literature and evaluated in this paper, leads to a more realistic and defensible estimate of the effective saturated hydraulic conductivity in degraded vault concrete while remaining conservative. The impact of using the more realistic estimate of the effective saturated hydraulic conductivity for the degraded concrete decreases the effective saturated hydraulic conductivity by up to several orders of magnitude for early times (i.e., when the SDU vault concrete is assumed degraded via sulfate attack and carbonation). This revised estimate of the effective saturated hydraulic conductivity has been implemented in the recently revised SDF PA. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2016

Quantifying the Uncertainty in Deterministic Phonon Transport Calculations of Thermal Conductivity using Polynomial Chaos Expansions

The nature of computational simulations requires the inclusion of an uncertainty analysis, as we have limited knowledge of all physically determined input parameters for a computationally simulated problem. We rely on uncertainty quantification (UQ) to characterize our confidence in the outcomes. Quantifying uncertainty can provide a basis for certifications in high-consequence decisions, such as nuclear reactor design, and is a fundamental component of model validation. We employ a previously developed method of uncertainty quantification, polynomial chaos expansion with stochastic collocation (PCE-SC), applied to deterministic phonon transport simulations. In these simulations, we use the neutron transport code Rattlesnake, which solves the Self-Adjoint Angular Flux (SAAF) formulation of the transport equation with a continuous finite element (CFEM) spatial discretization and discrete ordinates, spherical harmonics angular discretizations. Rattlesnake was developed in the multi-physics object oriented simulation environment (MOOSE) framework. We have previously shown Rattlesnake to be effective in simulating phonon transport. We aim to provide a deterministic phonon transport framework for heterogeneous nuclear fuel with fission product defects to predict thermal conductivity (?). A first principles, physics-based calculation of thermal conductivity must involve factors such as the microstructure of nuclear fuel, which constantly changes during the fission process through the formation of isotopic decay products. Heat transport in oxide nuclear fuels is dominated by phonon transport. Impurities in the bulk material influence the transport of energy at the fundamental level, altering the scattering behavior of phonons and electrons. Conventionally, heat transport follows classical physics based on the heat equation derived from Fourier's law q = -k∇T, where q is heat flux, k is thermal conductivity and ∇T is a temperature gradient. However, Fourier's law is a macroscopic empirical law in which the thermal conductivity? does not have a mechanistic connection to the underpinning heat transport processes. Thermal conductivity of a material depends both on the material's intrinsic ability to transport heat and a variety of resistive effects caused by defects in the material. Thus ab initio prediction of the macroscopic conductivity - the property of interest for safe reactor operation - requires simulating detailed processes of heat transport, and then determining the effective thermal conductivity of the simulated material from the resulting heat flux under the imposed temperature difference. The thermal conductivity of a bulk, homogeneous, dielectric material can be well estimated by the mechanistically derived expression: k{sub bulk} = 1/3 C{sub ν}νgλ (2), where C{sub ν}, νg, and λ are the volumetric specific heat, phonon speed, and phonon mean free path, respectively. In these problems the relevant parameter is the material's acoustic thickness, its characteristic distance L relative to the phonon mean free path λ. In Eq. (2) the largest source of uncertainty is λ. While propagating uncertainty in λ to uncertainty in k through Eq. (2) is trivial, systems with extrinsic scattering require more sophisticated approaches. At the microscopic level, uncertainty in λ changes both a material's intrinsic thermal conductivity. Our goal is to propagate the uncertainty in λ through the deterministic transport computation of k. Because there are a small number of uncertain input quantities, we use the method of polynomial chaos expansion (PCE), which expresses solutions in the form of spectral expansions of an uncertain variable. This approach combines both intrusive and nonintrusive methods of uncertainty propagation techniques and results in a unique formulation which is very effective and efficient for problems with few uncertain parameters. Uncertainty Quantification and Sensitivity Analysis We use PCE-SC to measure propagation of uncertainty in a 3-D phonon transport problem of homogeneous silicon, to compute the mean and variance in temperature, heat flux and thermal conductivity. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

First Principle based Thermal Conductivity Modeling of Metal Alloys with Applications on Uranium Alloys

Thermal conductivity is an important materials property related to heat transport, which is essential to many applications, ranging from thermoelectrics to nuclear reactor materials. High- quality thermal conductivity data is critical to these materials and their associated technologies, including the nuclear fuel materials like traditional oxide fuels and metallic uranium (U) fuels, e.g. U-Zr and U-Mo alloys. And thermal conductivity modeling is widely used to interpolate or extrapolate experimental data, to obtain high-quality thermal conductivity data over wide temperature and composition range, and to understand the impacts of different factors including defects and microstructures. However, a general thermal conductivity model for metal alloys which can work regrading different phase components is still missing. Also, for U alloys, a thermal conductivity model working with different phases is needed. Therefore, in this work, we developed thermal conductivity models for metal alloys, based on ab-initio calculations, semi-classical physics rules, and limited experimental data. The goals of these models are to help obtain high- quality thermal conductivity data within a little experimental input as possible, have models that are extendable to varying microstructures, including different types of irradiation effects, and provide mechanistic understanding of heat transfer in the modeled alloys. In this work, our model solves several challenges in the development. The DFT-BTE approach is applied to decrease the reliance on experimental data and make the model extendable to composition changes and defects. A practical and efficient way to combine the DFT inputs with physics rules is pointed out in this work too. A staged approach, which starts from simple cases of elemental metals, then extends to solid solutions, different compound phases, and multi-phase mixtures, is presented to work with the metal alloys in different phase components. Our models are demonstrated respectively on aU for elemental metal model, on U-Zr and U-Mo alloys in aU temperature range for multi-phase mixture model, on high-temperature U-Zr, U-Nb, and U-Mo alloys in the body-centered cubic phase for concentrated solid solution model, and on irradiated U-Mo alloys for irradiated metal alloy model. All models show great agreement with experimental data. In these demonstrations, our model shows its advantages compared to previous empirical fitting model. Our model requires fewer experimental data, due to the inputs from DFT. The quantitative insights into the different physical factors are provided in our model, as it incorporates the electron and phonon scattering mechanisms. Our model also can be extended to incorporate the contributions of point defects, grain boundaries, and noble gas bubbles, to integrate their effects on heat transfer. This model can serve as both a foundation for understanding the more complex thermal conductivity of realistic U alloy fuels and a useful tool to guide further modeling of thermal conductivity to aid materials and device design.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Universal Behavior of Quantum Spin Liquid and Optical Conductivity in the Insulator Herbertsmithite

We analyze optical conductivity with the goal to demonstrate experimental manifestation of a new state of matter, the so-called fermion condensate. Fermion condensates are realized in quantum spin liquids, exhibiting typical behavior of heavy-fermion metals. Measurements of the low-frequency optical conductivity collected on the geometrically frustrated insulator herbertsmithite provide important experimental evidence of the nature of its quantum spin liquid composed of spinons. To analyze recent measurements of the herbertsmithite optical conductivity at different temperatures, we employ a model of strongly correlated quantum spin liquid located near the fermion condensation phase transition. Our theoretical analysis of the optical conductivity allows us to expose the physical mechanism of its temperature dependence. We also predict a dependence of the optical conductivity on a magnetic field. We consider an experimental manifestation (optical conductivity) of a new state of matter (so-called fermion condensate) realized in quantum spin liquids, for, in many ways, they exhibit typical behavior of heavy-fermion metals. Measurements of the low-frequency optical conductivity collected on the geometrically frustrated insulator herbertsmithite produce important experimental evidence of the nature of its quantum spin liquid composed of spinons. To analyze recent measurements of the herbertsmithite optical conductivity at different temperatures, we employ a model of a strongly correlated quantum spin liquid located near the fermion condensation phase transition. Our theoretical analysis of the optical conductivity allows us to reveal the physical mechanism of its temperature dependence. We also predict a dependence of the optical conductivity on a magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Constraints from the dehydration of antigorite on high-conductivity anomalies in subduction zones

Regions with high electrical conductivities in subduction zones have attracted a great deal of attention. Determining the exact origin of these anomalies could provide critical information about the water storage and cycling processes during subduction. Antigorite is the most important hydrous mineral within deep subduction zones. The dehydration of antigorite is believed to cause high-conductivity anomalies. To date, the effects of dehydration on the electrical conductivity of antigorite remain poorly understood. Here, we report new measurements of the electrical conductivity of both natural and hot-pressed antigorite at pressures of 4 and 3 GPa, respectively, and at temperatures reaching 1073 K. Here, we observed significantly enhanced conductivities when the antigorite was heated to temperatures beyond its thermodynamic stability field. Sharp increases in the electrical conductivity occurred at approximately 848 and 898 K following the decomposition of antigorite to forsterite, enstatite and aqueous fluids. High electrical conductivities reaching 1 S/m can be explained by the presence of an interconnected network of conductive aqueous fluids. Based on these results for the electrical conductivity of antigorite, we conclude that high-conductivity regions associated with subduction zones can be attributed to dehydration-induced fluids and the formation of interconnected networks of aqueous fluids during the dehydration of antigorite.

58 GEOSCIENCES↗

DOE OSTI2021

Side chain engineering control of mixed conduction in oligoethylene glycol-substituted polythiophenes

A major limitation for polymeric mixed ionic/electronic conductors (MIECs) is the trade-off between ionic and electronic conductivity; changes made that improve one typically hinder the other. In order to address this fundamental problem, this work provides insight into ways that we could improve one type of conduction without hindering the other. Here, we investigated a common oligoethylene glycol side chain polymer by adjusting the oxygen atom content and position, providing structural insights for materials that better balanced the two conduction pathways. The investigated polymer series showed the prototypical conflict between ionic and electronic conduction for oxygen atom content, with increasing oxygen atom content increasing ionic conductivity, but decreasing electronic conductivity; however, by increasing the oxygen atom distance from the polymer backbone, both ionic and electronic conductivity could be improved. Following these rules, we show that poly(3-(methoxyethoxybutyl)thiophene), when blended with lithium bistrifluoromethanesulfonimide (LiTFSI), matches the ionic conductivity of a comparable MIEC [poly(3-(methoxyethoxyethoxymethyl)thiophene)], while simultaneously showing higher electronic conductivity, highlighting the potential of this design strategy. We also provide strategies for tuning the MIEC performance to fit a desired application, depending on if electronic, ionic, or balanced conduction is most important. These results have implications beyond just polythiophene-based MIECs, as these strategies for balancing backbone crystallization and coordinating group interconnectivity apply for all semicrystalline conjugated polymers.

36 MATERIALS SCIENCE↗

DOE OSTI2014

A continuum model with a percolation threshold and tunneling-assisted interfacial conductivity for carbon nanotube-based nanocomposites

A continuum model that possesses several desirable features of the electrical conduction process in carbon-nanotube (CNT) based nanocomposites is developed. Three basic elements are included: (i) percolation threshold, (ii) interface effects, and (iii) tunneling-assisted interfacial conductivity. We approach the first one through the selection of an effective medium theory. We approach the second one by the introduction of a diminishing layer of interface with an interfacial conductivity to build a 'thinly coated' CNT. The third one is introduced through the observation that interface conductivity can be enhanced by electron tunneling which in turn can be facilitated with the formation of CNT networks. We treat this last issue in a continuum fashion by taking the network formation as a statistical process that can be represented by Cauchy's probability density function. The outcome is a simple and yet widely useful model that can simultaneously capture all these fundamental characteristics. It is demonstrated that, without considering the interface effect, the predicted conductivity would be too high, and that, without accounting for the additional contribution from the tunneling-assisted interfacial conductivity, the predicted conductivity beyond the percolation threshold would be too low. It is with the consideration of all three elements that the theory can fully account for the experimentally measured data. We further use the developed model to demonstrate that, despite the anisotropy of the intrinsic CNT conductivity, it is its axial component along the CNT direction that dominates the overall conductivity. This theory is also proved that, even with a totally insulating matrix, it is still capable of delivering non-zero conductivity beyond the percolation threshold.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2017

Experimental determination of phonon thermal conductivity and Lorenz ratio of single crystal metals: Al, Cu, and Zn

We use a magnetothermal resistance method to measure lattice thermal conductivity of pure single crystal metals over the intermediate temperature range of 5–60 K. Large transverse magnetic fields are applied to suppress electronic thermal conduction. The total thermal conductivity and the electrical conductivity are measured as functions of applied magnetic field. The lattice thermal conductivity is then extracted by extrapolating the thermal conductivity versus electrical conductivity curve at zero electrical conductivity. We used this method to experimentally measure the lattice thermal conductivity and Lorenz number in single crystal Al (100), Cu (100), and Zn (001) in the intermediate temperature range. Our results show that the measured phonon thermal conductivity versus temperature plot has a peak around ΘD/10, and the Lorenz number is found to deviate from the Sommerfeld value in the intermediate temperature range.

Yao, Mengliang↗

DOE OSTI2017

Real‐time monitoring of crystal accumulation in the high‐level waste glass melters using an electrical conductivity method

Abstract During the vitrification of high‐level radioactive waste ( HLW ) in HLW melters in the Waste Treatment and Immobilization Plant located in Washington State, spinel crystals may precipitate from glass and accumulate in the melter riser, preventing the discharge of molten glass into canisters. Therefore, an effort is being made to develop an electrical conductivity method to monitor crystal buildup in the melter riser. A vertically configured electrical conductivity ( EC ) probe with an alumina shaft and Pt‐10%Rh‐electrodes was designed and tested in standard conductivity solutions and glass melts both with and without spinel crystals. The EC probe measured conductivity in conductivity solutions within 10% of their certified values and showed a linear relationship with increased spinel layer thicknesses. Testing in silicate glass containing spinel crystals allowed for the determination of spinel conductivity as a function of temperature. The conductivities of spinel crystals of 20‐24 S/m at 800°C were in excellent agreement with the conductivity of trevorite (NiFe 2 O 4 ) crystals at 800°C reported in the literature. The conductivities of spinel crystals and measured changes in the conductivity across the accumulated layer allowed for a successful measurement of spinel crystal accumulation in simulated HLW glass.

Edwards, Matthew↗

DOE OSTI2015

Through-plane conductivities of membranes for nonaqueous redox flow batteries

In this study, nonaqueous redox flow batteries (RFB) leverage nonaqueous solvents to enable higher operating voltages compared to their aqueous counterparts. Most commercial components for flow batteries, however, are designed for aqueous use. One critical component, the ion-selective membrane, provides ionic conductance between electrodes while preventing crossover of electroactive species. Here we evaluate the area-specific conductances and through-plane conductivities of commercially available microporous separators (Celgard 2400, 2500) and anion exchange membranes (Neosepta AFX, Neosepta AHA, Fumasep FAP-450, Fumasep FAP-PK) soaked in acetonitrile, propylene carbonate, or two imidazolium-based ionic liquids. Fumasep membranes combined with acetonitrile-based electrolyte solutions provided the highest conductance values and conductivities by far. When tested in ionic liquids, all anion exchange membranes displayed conductivities greater than those of the Celgard microporous separators, though the separators’ decreased thickness-enabled conductances on par with the most conductive anion exchange membranes. Ionic conductivity is not the only consideration when choosing an anion exchange membrane; testing of FAP-450 and FAP-PK membranes in a nonaqueous RFB demonstrated that the increased mechanical stability of PEEK-supported FAP-PK minimized swelling, in turn decreasing solvent mediated crossover and enabling greater electrochemical yields (40% vs. 4%) and Coulombic efficiencies (94% vs. 90%) compared to the unsupported, higher conductance FAP-450.

25 ENERGY STORAGE↗