Intermediate strain rate behavior of a polymer-particulate composite with high solids loading.
Abstract not provided.
Luke, Mark↗
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Demonstrate the Catalytic Conversion Fermentation Derived Intermediate to Isoprene
The work proposed under this TAPA will support Visolis, Inc. to evaluate solid acid catalyst(s) to convert the fermentation derived intermediate to isoprene. This work will help Visolis, Inc. to develop the techno economic modeling and further develop the overall process for application.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
The Effects of La Doping on the Crystal Structure, Magnetic, and Microwave Absorption Properties of Nd{sub 2}Fe{sub 14}B Compound
The crystal structure, magnetic, and microwave absorption properties of the (Nd{sub 1−x}La{sub x}){sub 2}Fe{sub 14}B system have been investigated. The La{sub 2}Fe{sub 14}B compound was successfully synthesized and refined, giving a tetragonal structure, space group P4{sub 2}/mnm with the Nd{sub 2}Fe{sub 14}B-type structure. The crystal structure parameters of the (Nd{sub 1−x}La{sub x}){sub 2}Fe{sub 14}B compounds were determined by full-profile Rietveld refinements. The results revealed that all intermediate alloys form a continuous solid solution. The normalized lattice parameters of the (Nd{sub 1−x}La{sub x}){sub 2}Fe{sub 14}B compounds increase linearly with an increase of La concentration. Based on the results of DSC measurements and X-ray powder diffraction examinations, the phase diagram of the Nd{sub 2}Fe{sub 14}B-La{sub 2}Fe{sub 14}B system has been constructed. The remanence (M{sub r}) and coercivity (H{sub c}) of (Nd{sub 1−x}La{sub x}){sub 2}Fe{sub 14}B (x = 0.00, 0.10, 0.20, 0.30, and 0.40) gradually decrease. The highest reflection loss is − 29.8, − 27.4, − 24.1, − 18.6, and − 14.2 dB at 9.8, 8.9, 7.5, 6.9, and 6.5 GHz, respectively. The absorption peak shifts toward from higher frequency region to lower frequency region and the absorption bandwidth widens with the increase of the La substitution.
36 MATERIALS SCIENCE↗
Wickability-optimized textured liquid-desiccant air dehumidifiers for independent moisture management in energy-efficient buildings
Liquid-desiccant-based air conditioning systems are envisioned to enable independent humidity management, thereby improving the energy efficiency of future buildings. Existing liquid-desiccant-based air conditioning concepts, however, suffer from a poor liquid flow distribution deteriorating moisture removal rate. They are consequently flooded with the liquid-desiccant solution, which significantly degrades the energy efficiency of the dehumidification process. Here, in this work, the capillary forces and wickability effect of textured air dehumidifier surfaces are altered to minimize the liquid-desiccant flow rate of the fully wetted state, thereby transforming the physics of interfacial desiccant flow distribution. Consequently, the wickability-optimized air dehumidifier surface maximizes both moisture removal rate and dehumidification energy efficiency. It was interestingly found that the length scale of a textured air dehumidifier surface concept is optimized at an intermediate pattern density. Dry solid-air menisci appear at length scales exceeding the optimum pattern distance while the effective liquid–air interfacial area is reduced at smaller length scales, both of which degrade the moisture removal rate. At the optimum pattern density, the effective liquid–air interfacial area increases with the solution flow rate, thereby increasing the dehumidification rate. At a water vapor pressure potential of 3 kPa and a solution flow rate of 2.8 g/s, experimental results indicated a moisture removal rate of 0.16 g/m2-s for a textured surface concept with a capillary length scale of 3 mm, a 28% improvement compared with that of smooth-plate dehumidifier surfaces. A high moisture removal rate of the textured surface at a low desiccant flow rate led to a high thermal efficiency of 0.75 at a water vapor pressure potential of 5.6 kPa and a LiBr flow rate of 2.8 g/s. The insights gained from the present study accelerate the development of advanced textured surface concepts for next-generation liquid-desiccant-based air dehumidification systems offering independent humidity management for future energy-efficient buildings.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
Self-sustainable protonic ceramic electrochemical cells using a triple conducting electrode for hydrogen and power production
The protonic ceramic electrochemical cell (PCEC) is an emerging and attractive technology that converts energy between power and hydrogen using solid oxide proton conductors at intermediate temperatures. To achieve efficient electrochemical hydrogen and power production with stable operation, highly robust and durable electrodes are urgently desired to facilitate water oxidation and oxygen reduction reactions, which are the critical steps for both electrolysis and fuel cell operation, especially at reduced temperatures. In this study, a triple conducting oxide of PrNi 0.5 Co 0.5 O 3-δ perovskite is developed as an oxygen electrode, presenting superior electrochemical performance at 400-600°C. More importantly, the self-sustainable and reversible operation is successfully demonstrated by converting the generated hydrogen in electrolysis mode to electricity without any hydrogen addition. The excellent electrocatalytic activity is attributed to the considerable proton conduction, as confirmed by hydrogen permeation experiment, remarkable hydration behavior and computations.
08 HYDROGEN↗
Adaptively driven X-ray diffraction guided by machine learning for autonomous phase identification
Machine learning (ML) has become a valuable tool to assist and improve materials characterization, enabling automated interpretation of experimental results with techniques such as X-ray diffraction (XRD) and electron microscopy. Because ML models are fast once trained, there is a key opportunity to bring interpretation in-line with experiments and make on-the-fly decisions to achieve optimal measurement effectiveness, which creates broad opportunities for rapid learning and information extraction from experiments. Here, we demonstrate such a capability with the development of autonomous and adaptive XRD. By coupling an ML algorithm with a physical diffractometer, this method integrates diffraction and analysis such that early experimental information is leveraged to steer measurements toward features that improve the confidence of a model trained to identify crystalline phases. We validate the effectiveness of an adaptive approach by showing that ML-driven XRD can accurately detect trace amounts of materials in multi-phase mixtures with short measurement times. The improved speed of phase detection also enables in situ identification of short-lived intermediate phases formed during solid-state reactions using a standard in-house diffractometer. Our findings showcase the advantages of in-line ML for materials characterization and point to the possibility of more general approaches for adaptive experimentation.
36 MATERIALS SCIENCE↗
The role of titanium-oxo clusters in the sulfate process for TiO 2 production
TiO 2 is manufactured for white pigments, solar cells, self-cleaning surfaces and devices, and other photocatalytic applications. The industrial synthesis of TiO 2 entails: (1) the dissolution of ilmenite ore (FeTiO 3 ) in aqueous sulfuric acid which precipitates the Fe while retaining the Ti in solution, followed by (2) dilution or heating the Ti sulfate solution to precipitate the pure form of TiO 2 . The underlying chemistry of these processing steps remains poorly understood. Here we show that the dissolution of a simple Ti IV -sulfate salt, representative of the industrial sulfate process for the production of TiO 2 , immediately self-assembles into a soluble Ti-octadecameric cluster, denoted as {Ti 18 }. We observed {Ti 18 } in solution by small-angle X-ray scattering and Ti extended X-ray absorption fine structure (Ti-EXAFS) analysis, and ultimately crystallized it for absolute identification. The {Ti 18 } metal-oxo cluster was previously reported as a polycation; but shown here, it can also be a polyanion, dependent on the number of sulfate ligands it carries. After immediate self-assembly, the {Ti 18 }-cluster persists until TiO 2 precipitates, with no easily identified structural intermediates in the solution or solid state, despite the fact that the atomic arrangement of {Ti 18 } differs vastly from that of titania. The evolution from solution phase {Ti 18 } to precipitated TiO 2 nanoparticles was detailed by X-ray scattering and Ti-EXAFS. Here, we offer a hypothesis for the key mechanism of complete separation of Fe from Ti in the industrial sulfate process. These findings also highlight the emerging importance of the unusual Ti(Ti) 5 pentagonal building unit, featured in {Ti 18 } as well as other early d 0 transition metal-oxo clusters including Nb, Mo and W. Finally, this study presents an example of crystal growth mechanisms in which the observed “pre-nucleation cluster” does not necessarily predicate the structure of the precipitated solid.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Phase transitions and dimensional cross-over in layered confined solids
The nature of solid phases and cross-over of order–disorder phase transitions from two-dimensional (2D) layers to three-dimensional (3D) bulk in confined atomic systems remain largely unexplained. To this end, we consider noble gases and aluminum confined between graphene sheets at different pressures and temperatures. Using crystal structure search methods and molecular dynamics based on machine-learned potentials with quantum-mechanical accuracy, we identify structures of multilayer confined solids that deviate from simple close packing. Upon heating, we find that confined 2D monolayers melt according to the two-step continuous Kosterlitz–Thouless–Halperin–Nelson–Young theory. However, multilayer solids transition continuously into an intermediate layered-hexatic phase before melting discontinuously into an isotropic liquid. This intermediate phase persists at least up to 12 layers studied here. This change can be qualitatively understood based on the cross-over from 2D topological defects toward 3D ones during melting as the number of layers increases.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Unsupervised Learning Based Interaction Force Model for Nonspherical Particles in Incompressible Flows
This project provides a neural network-based interaction force model for gas-solid flows from low to intermediate Reynolds numbers and concentration, which can be linked to MFiX-DEM. We have constructed a database of the interaction force between the irregular-shaped particles using a spherical harmonic method and the fluid phase based on the particle-resolved direct numerical simulation (PR-DNS) with immersed boundary-based gas kinetic scheme. Unsupervised learning method, i.e., variational auto-encoder (VAE) has been applied to extract the primitive shape factors determining the drag force, lifting forces, and torque. The interaction force model has been trained and validated with a simple but effective multi-layer feed-forward neural network: multi-layer perceptron (MLP), which will be concatenated after the encoder of the previously trained VAE for geometry feature extraction for single, irregular particles. We have trained transpose convolutional neural networks with the PR-DNS data to predict the velocity and pressure gradient of the single particle systems and utilized them to calculate drag force of multi-particle systems. This model can provide high computational efficiency because it does not require collecting multiparticle system data from PR-DNS.
99 GENERAL AND MISCELLANEOUS↗
Constraints on short-term mantle rheology from the J2 observation and the dispersion of the 18.6 y tidal Love number
Information derived from data recently acquired from the LAGEOS satellite is used to place some constraints on the rheological parameters of short-term mantle rheology. The validity of Lambeck and Nakiboglu's (1983) rheological model is assessed by formally developing an expression for the transformed shear modulus using a truncated retardation spectrum. This analytical formula is used to show that the parameters of the above mentioned model are not consistent at all with the amount of anelastic dispersion expected in the Chandler wobble and with the attenuation of seismic normal modes. The feasibility of a standard linear solid (SLS) rheology operating over intermediate timescales between 1 and 100 yr is investigated to determine whether the tidal dispersion at 18.6 yr can be explained by this model. An attempt is made to place some constraints on the parameters of the SLS model and the nature of short-term mantle rheology for timescales of less than 100 yr is discussed.
Sabadini, R.↗
Solid-State High-Temperature Power Cells
All-solid-state electrochemical power cells have been fabricated and tested in a continuing effort to develop batteries for instruments for use in environments as hot as 500 C. Batteries of this type are needed for exploration of Venus, and could be used on Earth for such applications as measuring physical and chemical conditions in geothermal and oil wells, processing furnaces, and combustion engines. In the state-of-the-art predecessors of the present solid-state power cells, fully packaged molten eutectic salts are used as electrolytes. The molten-salt-based cells can be susceptible to significant amounts of self-discharge and corrosion when used for extended times at elevated temperatures. In contrast, all-solid-state cells such as the present ones are expected to be capable of operating for many days at temperatures up to 500 C, without significant self-discharge. The solid-state cell described here includes a cathode made of FeS2, an electrolyte consisting of a crystalline solid solution of equimolar amounts of Li3PO4 and Li4SiO4, and an anode made of an alloy of Li and Si (see figure). The starting material for making the solid electrolyte is a stoichiometric mixture of Li3PO4, SiO2, and Li3CO2. This mixture is ball-milled, then calcined for two hours at a temperature of 1,100 C, then placed in a die atop the cathode material. Next, the layers in the die are squeezed together at a pressure between 60 and 120 MPa for one hour at a temperature of 600 C to form a unitary structure comprising the solid electrolyte and cathode bonded together. Finally, the lithium-alloy anode is pressure-bonded to the solid electrolyte layer, using an intermediate layer of pure lithium. In one test of a cell of this type, a discharge rate of about 1 mA per gram of cathode material was sustained for 72 hours at a temperature of about 460 C. This is about three times the discharge rate required to support some of the longer duration Venus-exploration mission scenarios.
Whitacre, Jay↗
Synthesis of Y1BaCu3O(x) superconducting powders by intermediate phase reactions
A procedure for synthesizing Y1Ba2Cu3O(x) by solid state reactions was developed. The method is based on the use of barium compounds, previously synthesized, as intermediate phases for the process. The reaction kinetics of this procedure were established between 860 C and 920 C. The crystal structure and the presence of second phases were studied by means of XRD. The sintering behavior and ceramic parameters were also determined. The orthorhombic type-I structure was obtained on the synthesized bodies after a cooling cycle in an air atmosphere. Superconducting transition took place at 91 K. Sintering densities higher than 95 percent D sub th were attained at temperatures below 940 C.
Moure, C.↗
Transmission electron microscopy investigation of phase transformation and fuel constituent redistribution in neutron irradiated U-10wt.%Zr fuel
Uranium-10wt.%zirconium (U-10wt.%Zr) is a primary candidate for fast reactor nuclear fuels. However, there is a lack of data characterizing neutron irradiated crystallographic phases and chemistry. In the current study, the microstructural evolution of a U-10wt.%Zr fuel neutron irradiated to a burnup of 5.7 at.% was investigated by scanning transmission electron microscopy, energy dispersive spectroscopy, and selected area electron diffraction to determine the major phases, alterations in microstructure, and variations in local chemical composition at different localities of a fuel cross-section. The current study revealed that the irradiated U-10wt.%Zr fuel was comprised of various major phases, including a-U, ß-U, and d-UZr2, as well as amorphous and crystalline solid fission product (FP) precipitates within different regions of the fuel cross-section. Regions A and A/B in the center of the fuel were comprised of U-rich, U-intermediate, and U-lean localities with a-U and d-UZr 2 composing the major phases. Regions B and C in the intermediate and peripheral fuel localities, respectively, were comprised of a-U grains, U-rich (ß-U) grains with Zr-rich precipitates, U-intermediate grains (d-UZr2), and solid FP precipitates. The major phases identified were associated with the nanoscopic chemical concentrations, the phase diagram, and the as-characterized specimen temperature, with the exception of the non-equilibrium ß-U phase identified in region B. The U-lean localities in regions A, A/B, B, and C were Zr-enriched pathways along subgrain/grain boundaries. This phenomenon suggests that Zr is susceptible to radiation-induced segregation in U-Zr fuels and indicates a new mechanism for constituent redistribution.
36 MATERIALS SCIENCE↗
BETO 2021 Peer Review - Separations in Support of Arresting Anaerobic Digestion
In support of the Bioenergy Technologies Office in converting waste feedstocks to fuels and chemicals, this project develops and demonstrates an advanced system for the production of platform carboxylic acids by Arresting Anaerobic Digestion (AAD) of wet waste feedstocks. The project addresses three technology barriers in developing the bioeconomy; (1) Feedstock availability and cost (2) Selective separation of organic acid species, and (3) First-of-a-kind technology development. This project has developed an advanced AAD system with separations that can operate in high solids environments (> 10 wt.%) and is net positive in energy consumption compared to the energy content of the carboxylic acids. Operating an in situ product recovery (ISPR) system in high solids is required for fermentation produced intermediates beyond ethanol that have volatilities less than water (e.g. carboxylic acids). Carboxylic acids form a versatile platform for the production of renewable diesel fuel, aviation fuel, monomers, and chemicals. A high solids ISPR system expands the feedstocks for AAD, which have been restricted to thin stillage, to solid food waste. Additionally, current AAD technology employs separations that consume >200x the energy content of the produced acids. This project has developed and demonstrated the first AAD technology with ISPR that is net negative in energy value and operates in solids contents >10 wt.% to produce a mixed carboxylic acid product that is carbon negative.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
High performing triple-conductive Pr 2 NiO 4+δ anode for proton-conducting steam solid oxide electrolysis cell
The development of proton-conducting solid oxide electrolysis cells for the intermediate-temperature range application is largely hindered by the limited choice of adequate anode materials. In this study, the popular solid oxide fuel cell cathode material Pr 2 NiO 4+δ (PNO) is investigated as the anode for the electrolysis cell, considering its proton-conducting ability. The introduction of protons into the PNO lattice is confirmed through insertion-induced conductivity variation measurements. Good chemical compatibility is verified between PNO and BaZr 0.2 Ce 0.6 Y 0.2 O 3–δ (BZCY) proton-conducting electrolyte. Excellent catalytic activity towards water splitting is observed for the PNO–BZCY composite anode, 0.52 Ω cm 2 for 550 °C, 0.057 Ω cm 2 for 700 °C. The water-splitting process is disclosed by impedance spectroscopy measured under different conditions. Due to proton conduction in PNO, the PNO surface is activated for electrochemical reactions. The non-charge transfer processes account little to the electrode resistance. The performance of the PNO–BZCY anode is determined by two charge transfer processes whose kinetics are governed the electrolyzing potential. This charge transfer-limiting nature is relatively benign since the electrode resistance has been found to exponentially reduce with increasing overpotential. Cathode-supported Ni–BZCY//BZCY//PNO–BZCY thin film electrolyte single cells are fabricated and characterized. ~95% current efficiency is confirmed. At 700 °C, a current density of 977 mA cm –2 is achieved at a 1.3 V electrolyzing potential, e.g. 0.37 V overpotential, which is one of the best performances of proton-conducting steam electrolysis cells so far. The PNO–BZCY anode accounts only for 16% of the overall polarization resistance at 700 °C. Furthermore, these findings prove that the triple-conductive PNO is a promising anode material for proton-based steam electrolysis cells.
25 ENERGY STORAGE↗
Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO 3 oxides
The reactivity of solid oxide surfaces towards adsorption of oxygen and hydrogen is a key metric for the design of new catalysts for electrochemical water splitting. Here, in this paper, we report on trends in the adsorption energy of different adsorbed intermediates derived from the oxidation and reduction of water for ternary ABO 3 oxides in the cubic perovskite structure. Our findings support a previously reported trend that rationalizes the observed lower bound in oxygen evolution (OER) overpotentials from correlations in OH* and OOH* adsorption energies. In addition, we report hydrogen adsorption energies that may be used to estimate hydrogen evolution (HER) overpotentials along with potential metrics for electrochemical metastability in reducing environments. Finally, we also report and discuss trends between atom-projected density of states and adsorption energies, which may enable a design criteria from the local electronic structure of the active site.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Phase Diagram and Dielectric Properties of (1–x)Ba(Ti{sub 1–y}Zr{sub y})O{sub 3} · xPbTiO{sub 3} Ceramics
Ceramic (1–x)Ba(Ti1–yZry)O{sub 3} · xPbTiO{sub 3} (0 ≤ x, у ≤ 1) samples have been characterized by X-ray diffraction and dielectric measurements. The results have been used to map out the phase diagram of the system, which demonstrates the variation in the phase composition of the samples. It has been shown that, in the composition regions adjacent to the BaTiO{sub 3}–PbTiO{sub 3} side and BaZrO{sub 3} corner of the composition triangle, the samples consist of perovskite solid solutions that have tetragonal and cubic structures, respectively, at room temperature. In the intermediate composition region, the samples consist of different perovskite solid solutions similar in composition and structure. We have obtained composition dependences of the unit-cell symmetry and parameters for the solid solutions, their ferroelectric Curie temperature T{sub C}, characteristic dielectric relaxation temperatures, dielectric permittivity ε, and dielectric loss tangent tanδ (at temperatures from 100 to 800 K and frequencies from 25 to 106 Hz) and analyzed the evolution of their dielectric properties with increasing BaZrO{sub 3} content: from ferroelectric to properties of ferroelectric relaxors, reentrant relaxors, and dielectric relaxors of the dipole glass type.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Dinitrogen as a Universal Electron Acceptor in Solid-State Chemistry: An Example of Uncommon Metallic Compounds Na 3 (N 2 ) 4 and NaN 2
With the exception of Li, alkali metals do not react with elemental nitrogen neither at ambient conditions nor at elevated temperatures, requiring the search for alternative synthetic routes to their nitrogen-containing compounds. Here using a controlled decomposition of sodium azide NaN3 at high pressure conditions we synthesize two novel compounds Na 3 (N 2 ) 4 and NaN 2 both containing dinitrogen anions. NaN 2 synthesized at 4 GPa might be the common intermediate in high-pressure solid-state metathesis reactions where NaN 3 is used as a source of nitrogen, while Na 3 (N 2 ) 4 opens a new class of compounds, where [N 2 ] units accommodate a non-integer formal charge of -0.75. This finding can dramatically extend the expected compositions in other group 1-2 metal-nitrogen systems. Electronic structure calculations show the metallic character for both compounds.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗