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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Multiple Environmental Influences on the Lightning of Cold-Based Continental Cumulonimbus Clouds. Part I: Description and Validation of Model

In this two-part paper, influences from environmental factors on lightning in a convective storm are assessed with a model. In Part I, an electrical component is described and applied in the Aerosol–Cloud model (AC). AC treats many types of secondary (e.g., breakup in ice–ice collisions, raindrop-freezing fragmentation, rime splintering) and primary (heterogeneous, homogeneous freezing) ice initiation. AC represents lightning flashes with a statistical treatment of branching from a fractal law constrained by video imagery. The storm simulated is from the Severe Thunderstorm Electrification and Precipitation Study (STEPS; 19/20 June 2000). The simulation was validated microphysically [e.g., ice/droplet concentrations and mean sizes, liquid water content (LWC), reflectivity, surface precipitation] and dynamically (e.g., ascent) in our 2017 paper. Predicted ice concentrations (~10 L -1 ) agreed—to within a factor of about 2—with aircraft data at flight levels (-10° to -15°C). Here, electrical statistics of the same simulation are compared with observations. Flash rates (to within a factor of 2), triggering altitudes and polarity of flashes, and electric fields, all agree with the coincident STEPS observations. The “normal” tripole of charge structure observed during an electrical balloon sounding is reproduced by AC. It is related to reversal of polarity of noninductive charging in ice–ice collisions seen in laboratory experiments when temperature or LWC are varied. Positively charged graupel and negatively charged snow at most midlevels, charged away from the fastest updrafts, is predicted to cause the normal tripole. Total charge separated in the simulated storm is dominated by collisions involving secondary ice from fragmentation in graupel–snow collisions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Multiple Environmental Influences on the Lightning of Cold-Based Continental Convection. Part II: Sensitivity Tests for Its Charge Structure and Land–Ocean Contrast

In Part I, an electrification scheme was described and a simulation of an observed cold-based storm from the U.S. Great Plains was validated with electrical observations. Most charge in the storm was separated by rebounding collisions of secondary ice originating from prior graupel–snow collisions. In this Part II, sensitivity tests are performed with the control simulation (Part I) and influences from environmental factors (aerosols, temperature, moisture, and shear) on lightning are elucidated. Environmental factors [e.g., convective available potential energy (CAPE)] controlling updraft speed are salient. When ascent is reduced by 30% and 70%, flashes become 70% fewer and disappear, respectively; faster ascent promotes positive cloud-to-ground (+CGs) flashes. Since cloud base is too cold (1°C) for coalescence, cloud condensation nucleus aerosol concentrations do not influence the lightning appreciably. The electrical response to varying concentrations of active ice nuclei is limited by most ice particles being secondary and less sensitive—a natural “buffer.” Imposing a maritime sounding suggests that the land–sea contrast in lightning for such storms is due to the vertical structure of environmental temperature and humidity. Weak CAPE, and both entrainment and condensate weight from a low cloud base, suppress ascent and charging. Maritime thermodynamic conditions reduce simulated flash rates by two orders of magnitude. Reducing aerosol loadings from continental to maritime only slightly reinforces this suppression. Last, a conceptual model is provided for how any simulated storm is either normal because graupel/hail is mostly positively charged or else is inverted/anomalous because graupel/hail is mostly negatively charged, with environmental factors controlling the charging. Impacts from microphysical processes, including three processes of secondary ice production, on lightning are analyzed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Novel additive manufacturing for plasma facing materials ‐ creating a research pathway for minority students

This project addresses two critical and intertwined challenges in fusion energy, namely the shortage of a broadly trained scientific workforce and the lack of scalable manufacturing solutions for plasma-facing components (PFCs). Through a collaboration among Florida International University (FIU), Miami Dade College (MDC), and Purdue University, the project established structured, reproducible educational and research pathways that recruit and advance students from institutions historically outside the fusion energy enterprise, building the human capital that this field urgently needs. The project integrates the complementary research strengths of FIU and Purdue to investigate flash sintering as a transformative processing route for tungsten-based PFCs. Unlike conventional sintering approaches, flash sintering offers rapid densification at significantly reduced thermal budgets, making it a compelling candidate for fabricating complex tungsten geometries that must withstand extreme plasma-facing environments. Systematic experimental and modeling efforts will elucidate the fundamental mechanisms governing microstructure evolution, grain boundary chemistry, and thermomechanical response during flash sintering — knowledge that is presently lacking but essential for translating this technology into reliable manufacturing practice. The convergence of workforce development and cutting-edge manufacturing research positions this project to deliver measurable, durable impact: a pipeline of fusion-ready researchers cultivated through expanded institutional partnerships, and a validated materials processing framework that accelerates domestic readiness for next-generation fusion reactor construction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Machine-learning-based investigation of the variables affecting summertime lightning occurrence over the Southern Great Plains

Lightning is affected by many factors, many of which are not routinely measured, well understood, or accounted for in physical models. Several commonly used machine learning (ML) models have been applied to analyze the relationship between Atmospheric Radiation Measurement (ARM) data and lightning data from the Earth Networks Total Lightning Network (ENTLN) in order to identify important variables affecting lightning occurrence in the vicinity of the Southern Great Plains (SGP) ARM site during the summer months (June, July, August and September) of 2012 to 2020. Testing various ML models, we found that the random forest model is the best predictor among common classifiers. When convective clouds were detected, it predicts lightning occurrence with an accuracy of 76.9 % and an area under the curve (AUC) of 0.850. Using this model, we further ranked the variables in terms of their effectiveness in nowcasting lightning and identified geometric cloud thickness, rain rate and convective available potential energy (CAPE) as the most effective predictors. The contrast in meteorological variables between no-lightning and frequent-lightning periods was examined for hours with CAPE values conducive to thunderstorm formation. Besides the variables considered for the ML models, surface variables and mid-altitude variables (e.g., equivalent potential temperature and minimum equivalent potential temperature, respectively) have statistically significant contrasts between no-lightning and frequent-lightning hours. For example, the minimum equivalent potential temperature from 700 to 500 hPa is significantly lower during frequent-lightning hours compared with no-lightning hours. Finally, a notable positive relationship between the intracloud (IC) flash fraction and the square root of CAPE ($\sqrt{CAPE}$) was found, suggesting that stronger updrafts increase the height of the electrification zone, resulting in fewer flashes reaching the surface and consequently a greater IC flash fraction.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Implementation of an Experimental Setup Based on the Three-Omega Method for Thermal Conductivity Measurements of Molten Salts

Molten salt reactors (MSRs) are one of the most promising next-generation nuclear reactor designs which use molten salts as the fuel and coolant. To design, model, predict, license, and operate MSRs, the behavior of the fuel and coolant must be understood as a function of temperature and irradiation, i.e., burnup. Of particular importance and complexity is the reliable and reproducible measurement of thermal conductivity of molten salts at high temperatures (> 500 °C). Thermal conductivity provides information on the rate at which heat passes through a specified material and is dependent on chemical composition. Currently, in the national laboratory complex, several methods for measuring thermal conductivity on molten salt systems are under development, however, to date, consistent data have not been produced. Typically, thermal conductivity measurements of high-temperature melts have been conducted by using the Transient Hot Wire (THW) method where thermal conductivity is determined by the change in temperature over time at a certain distance from a heating wire. Another time-dependent technique is the laser flash method, commonly used for solid samples. Laser flash requires prior measurements of density and heat capacity to calculate the thermal conductivity of the sample, introducing additional measurement errors. Steady state and time-dependent measurements such as THW and laser flash have errors from convection and ambient temperature fluctuations (heat radiation). In order to produce high fidelity thermal conductivity data, a measurement technique needs to be developed that will reduce the effect of convection at high temperatures by measuring in a very fast time window. In addition, to measure on actinide and irradiated salts the sample size should be small. Therefore, this project aims to develop a frequency-domain technique based on the three-omega (3?) method, previously proven to work on solids, nanofluids and low temperature solar salts (25 to 250 °C). If the 3?-device can be designed with materials that can withstand high temperatures (>500 °C) and can be configured to reduce errors due to convection, then it would prove to be a valuable technique for ensuring thermal conductivity on molten salt systems needed for MSR development. For this proposal, the 3? instrument will be designed, assembled, and tested on non-radioactive salts before being used on actinide bearing salts. In addition, a thermal model will be developed to determine the thermal conductivity of the sample from the measured thermal oscillation of the sensor. Because 3? is a direct method that requires a small volume of sample and works in a very fast time window, it will aid in suppressing the interference due to convection which is ideal when working with high temperature liquid samples.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Conversion of Domestic US Coal into Exceedingly High-Quality Graphene

The Recipient will study how flash Joule heating (FJH) from anthracite coal can afford high value graphene in gram scales in less than 1 second per conversion step. The graphene is termed flash graphene (FG). The process uses no furnace and no solvent or reactive gases, and the yields from anthracite coal are 85-95% with a purity >99%. The scaled electrical energy cost is projected at $100 per metric ton. FG can be among the lowest defect graphene ever reported (2D/G = 17:1) and turbostratic by powder X-ray diffraction (XRD) analysis, meaning that is has little order between the graphene layers, thereby facilitating its dispersion in composites. FG might provide the long-sought method to make graphene in bulk with industrially acceptable economics: inexpensive coal, furnace-free, solvent-free and chemical-free processing, and low-energy input to render it suitable for bulk plastic, metal and even concrete composites.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

Oil-Pressure Based Apparatus for In-Situ High-Energy Synchrotron X-Ray Diffraction Studies During Biaxial Deformation

Background: Understanding biaxial loading response at the microstructural level is crucial in helping better design sheet manufacturing processes and calibrate/validate material deformation models. Objective: The objective of this work was to develop a low-cost testing apparatus to probe, with sufficient spatial resolution, the micro-mechanical response of a sheet material in-situ under biaxial loading conditions. Methods: The testing apparatus fabricated as a part of this study operates in a similar fashion to a standard bulge test and uses oil pressure to generate biaxial loading conditions. This biaxial testing apparatus was operated within a synchrotron beamline to characterize the mechanical response of a flash-processed steel sheet using in-situ high-energy X-ray diffraction (XRD) measurements. Further, the GSAS-II package was utilized to develop a workflow for the analysis of the large volume of diffraction data acquired. The workflow was then used to extract the peak position, width, and integrated intensity of the XRD peaks corresponding to the major body-centered cubic phase. Results: The equi-biaxial nature of the loading in the measured area was independently corroborated using experimental (XRD) and simulation (finite element analysis) methods. Furthermore, we discuss the evolution of elastic strain in the major body-centered cubic phase as a function of applied oil pressure and location on the steel sheet. Conclusions: A key advantage of the biaxial apparatus fabricated in this synchrotron study is demonstrated using the results obtained for the flash-processed steel sheet – i.e., mapping the lattice plane-dependent response to biaxial loading for a relatively large sample area in a spatially resolved manner.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A Generalized Grain-Scale Model for the Non-Plasma and Plasma-Assisted Hydrogen Direct Reduction of Iron Ore

Direct Reduction of Iron ore using hydrogen (H-DRI) is a promising pathway towards efficient steelmaking and accurate predictive models are a necessity for scale-up and optimization of this technology. However, accurate models of this process remain limited because existing models oversimplify grain-scale phenomena, such as nonlinearity inside grain, self-sufficient porosity, surface reactions, and the role of plasma species. These phenomena are important for flash steelmaking and plasma-assisted H-DRI processes. To address this need, we present a phenomenological model for simulating H-DRI at the scale of a single micron-sized grain of the iron ore. We call this the Transient Reactive Grain Model (TRGM). TRGM incorporates key physical process: gas species transport, a chemical kinetics of material conversion, nanopore structural evolution and, adsorption-desorption surface kinetics at the reactive nanopore surface. The important contribution of this work is that the model provides a dependence on different reductant species, specifically hydrogen atoms versus molecules, so that role of hydrogen plasma reduction can be clarified compared to the use of pure hydrogen gas reduction. TRGM predictions agree well with experimental data for both molecular H2 reduction of Fe2O3 and plasma hydrogen reduction of Fe3O4. Results reveal species concentration gradients with a diffuse reaction zone, and enhanced hydrogen diffusion at the grain outer surface due to evolving porosity. These findings challenge common assumptions in existing models, including sharp reaction fronts, quasi-steady diffusion and kinetics, and the neglect of surface chemistry. As a generalized grain-scale model for H-DRI processes, TRGM has practical applications in flash steelmaking and in-flight reduction using both molecular and plasma hydrogen.

08 HYDROGEN↗
DOE OSTI2022

Hydrogen effects on thermal diffusivity and electrical resistivity of zircaloy cladding

Thermal diffusivity measurements on Zirconium-based cladding materials have historically been a challenge due to the difficulty to measure on specimens with curved geometries, including nuclear grade Zircaloy cladding materials. Here, in this work, we first used laser flash analysis method and four-probe configuration method to measure the thermal diffusivity and electrical resistivity of Zircaloy tubes respectively, which show good agreement with Zircaloy plates in this work, as well as previously published data. The consistent results proved the applicability of the laser flash analysis setup and four-probe configuration method for investigating thermal diffusivity and electrical resistivity of Zircaloy tubes. We further investigated the hydrogen effect on thermal diffusivity and electrical resistivity of Zircaloy. Hydrogen plays significant roles in the thermal diffusivity of Zircaloy, which depends on the hydrogen concentration. For higher hydrogen contents (1130 and 1820 wppm in this work), where phase transformation (α-Zr + δ-hydride → α-Zr + β-Zr) occurs at 567 °C, thermal diffusivity decreases as a function of temperature at the α-Zr + δ-hydride phase regime, while increase at higher temperature at the α-Zr + β-Zr phase regime. For low hydrogen concentration, where hydride dissolved into α-Zr matrix phase at higher temperature, the thermal diffusivity is lower than non-hydrided Zircaloy-4 with similar temperature-dependent trends. Such observation demonstrates the hydrogen effects on reducing thermal diffusivity of α-Zr phase. Hydrogen increases the electrical resistivity of Zircaloy. Similar to thermal diffusivity results, the phase transformation causes a reversal of temperature-dependent trends in electrical resistivity results in Zircaloy-4 with higher hydrogen contents.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Comparison of the photochemical properties of phthalocyanine and hemiporphyrazine Zn(II) complexes

In DMF (dimethylformamide) solutions containing concentrations of (NEt 4 )Br (Et = ethyl) between 0.001 and 0.05 M both zinc phthalocyanine (Pc) and hemiporphyrazine (Hp) complexes are dissolved and form species [Zn(Hp)(Br)] – , and [Zn(Pc)(Br)] – . The increase in formation of the hemiporphyrazine bromide adduct is revealed by a linear dependence of the UV–Vis absorption spectrum on the Br – concentration whereas, over the same concentration range, absorption measurements indicate the formation of the phthalocyanine bromide adduct in solution. The x-ray and molecular structure of [NEt 4 ][Zn(Pc)(Br)](H 2 O) 0.33 has been determined showing the coordination of the Br – to the metal center. Photo-induced processes of the Zn complexes were investigated with deaerated solutions in a time scale t ≥10 ns. The 355 nm flash irradiation of [Zn(Hp)(Br)] – produced transient spectra which showed a bathochromic shift of the absorption maximum from 460 nm to 440 nm and an increase of the spectrum rate of decay with increasing Br – concentrations. The initial spectrum is attributed to the (nπ*–LLCT Br→Hp )[Zn(Hp)(Br)] – excited state which reacts with H-atom donors forming a radical [Zn(Hp-H)(Br)] •– . On the other hand, a transient spectrum, λ max ~600 nm, grows in a time t ≤0.6 µs when [Zn(Pc)(Br)] – is flash irradiated at 355 nm. The photoreactions of these complexes with SCN – and 2-propanol (IPA) were studied. Despite of the apparent similarity between both complexes, IPA was photo-oxidized by both complexes although by different mechanisms, an electron transfer with [Zn(Pc)(Br)] – and an H atom abstraction with [Zn(Hp)(Br)] – . Finally, the photo-oxidation of SCN– by [Zn(Pc)(Br)] – but not by [Zn(Hp)(Br)] – makes a remarkable difference between the photochemistries of these complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Microstructure evolution, enhanced aging kinetics, and mechanical properties of AA7075 alloy after friction extrusion

In the present study we utilized Friction Extrusion (FE) a solid phase processing technique to produce fully consolidated dense 5 mm rods of AA7075 alloy. The combination of large shear stresses and temperatures at the tool-billet interface during the FE process resulted in the formation of dynamically recrystallized ~2.0 μm equiaxed grains and fine uniformly distributed stable η (MgZn 2 ) precipitates ~25–100 nm in size. Formation of such a microstructure resulted in lower solutionizing temperature and times (flash annealing) as compared to the conventionally extruded counterparts. Here we demonstrate for the first time that the solutionizing times for the T6 heat treatment of AA7075 can be reduced by three times using this FE process. In addition to being an energy efficient process, FE also serves to improve the performance of AA7075 alloys by retaining their strength while enhancing the ductility of the material. The tensile data for samples that were flash annealed and artificially aged after FE processing showed exceptional increase in ultimate tensile strength by over 19% and yield strength by over 59%, compared with an as-FE-processed sample.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Geothermal Flexibility Characteristics

This spreadsheet identifies various flexibility characteristics for flash and binary geothermal power plants which could potentially facilitate provision of grid services beyond bulk power generation. Characteristics are differentiated between resource characteristics such as metal concentration and plant characteristics such as flow rates of pumps used in flash vs. binary plants.

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

Coupling between interfacial charge and mechanical deformation at high temperatures in ceramics. Final report

Basic research, under this project, has led to new fundamental discoveries in the effect of electric field (and temperature) on diffusion kinetics, electroluminescence and electronic conductivity in ceramic materials. For example, yttria stabilized zirconia sinters in just seconds well below 1000°C, while, at the same time, exhibiting a highly non-linear rise in conductivity, and intense electroluminescence. The phenomenon has been shown to occur in nearly all ceramics whether they are ionic or electronic conductors, or insulators. The rise in conductivity leads to Joule heating but in-situ measurements with a platinum standard at APS and Brookhaven (NSLS-II) have shown that the temperatures are much below what would have been needed to sinter in a few seconds. We have explored the hypothesis that huge concentrations of Frenkel pairs of vacancies and interstitials are produced. While these point defects accelerate sintering (by the interstitials being transported to the pores and the vacancies to the grain boundaries), they may also produce electron-hole pairs which can impart high electrical conductivity or recombine to emit photons. Many measurements, including in-situ measurements of lattice expansion are consistent with this hypothesis. However, the energy barrier for generating Frenkels in zirconia for example is much larger than can be expected at temperature and electrical fields in these experiments. Most recent work suggests that short wavelength phonons play a critical role in the genesis of the “flash” phenomenon. For example, the Debye temperature has been shown to be the lower bound for initiating flash. Molecular dynamics simulations have shown that large concentrations of Frenkel pairs can form under the proliferation of “optical” phonons at the edge of the Brillouin zone, that is with a wavelength at or below the lattice parameter. This project has led to the development of new experimental techniques as well as a software hardware interface for process and control and data analysis in real time, with a time scale of less than one second. This approach spells a new paradigm in materials science research. It potential impact on high rate manufacturing is self evident.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A complementarity-based vapor-liquid equilibrium formulation for equation-oriented simulation and optimization

Vapor-Liquid Equilibrium (VLE) is a cornerstone of computer aided process engineering (CAPE). Embedded within process system models, VLE calculations are inherently procedural with non-smooth behavior that frequently require discrete decisions. Traditionally, these features resist the incorporation of VLE within efficient, large-scale equation-oriented (EO) process simulation and optimization strategies. On the other hand, recent reformulation of VLE models through the incorporation of complementarity constraints has broadened its scope to deal seamlessly with phase transitions and even supercritical excursions in process simulation and optimization. In this study, we extend these VLE complementarity models to EO frameworks where procedural thermodynamic property libraries are still required. Here, we develop an efficient, non-intrusive, and intuitive “square-flash” equation system that has been implemented within the IDAES Integrated Platform (IDAES-IP). Further, the effectiveness of this modular approach is demonstrated on case studies for non-ideal flash calculations and distillation optimization with disappearing phases and supercritical transitions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Psb27, a photosystem II assembly protein, enables quenching of excess light energy during its participation in the PSII lifecycle

Photosystem II (PSII), the enzyme responsible for oxidizing water into molecular oxygen, undergoes a complex lifecycle during which multiple assembly proteins transiently bind to and depart from PSII assembly intermediate complexes. Psb27 is one such protein. It associates with the CP43 chlorophyll-binding subunit of PSII to form a Psb27-PSII sub-complex that constitutes 7–10% of the total PSII pool. Psb27 remains bound to PSII assembly intermediates and dissociates prior to the formation of fully functional PSII. In this study, we compared a series of Psb27 mutant strains in the cyanobacterium Synechocystis sp. PCC 6803 with varied expression levels of Psb27: wild type (WT); psb27 genetic deletion (Del27), genetically complemented psb27 (Com27); and over-expressed Psb27 (OE27). The Del27 strain demonstrated decreased non-photochemical fluorescence quenching, while the OE27 strain showed increased non-photochemical quenching and tolerance to fluctuating light conditions. Multiple flashes and fluorescence decay analysis indicated that OE27 has the least affected maximum PSII quantum yield of the mutants. OE27 also displayed a minimal impact on the half-life of the fast component of QA – reoxidation over multiple flashes, indicating robust PSII function. Further, we propose that the close association between Psb27 and CP43, and the absence of a fully functional manganese cluster in the Psb27-PSII complex create a PSII sub-population that dissipates excitation energy prior to its recruitment into the functional PSII pool. Efficient energy dissipation prevents damage to this pre-PSII pool and allows for efficient PSII repair and maturation. Participation of Psb27 in the PSII life cycle ensures high-quality PSII assembly.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Nanosecond time-resolved infrared spectroscopy for the study of electron transfer in photosystem I

Abstract Microsecond time-resolved step-scan FTIR difference spectroscopy was used to study photosystem I (PSI) from Thermosynechococcus vestitus BP-1 ( T. vestitus, formerly known as T. elongatus ) at 77 K. In addition, photoaccumulated (P700 + –P700) FTIR difference spectra were obtained at both 77 and 293 K. The FTIR difference spectra are presented here for the first time. To extend upon these FTIR studies nanosecond time-resolved infrared difference spectroscopy was also used to study PSI from T. vestitus at 296 K. Nanosecond infrared spectroscopy has never been used to study PSI samples at physiological temperatures, and here it is shown that such an approach has great value as it allows a direct probe of electron transfer down both branches in PSI. In PSI at 296 K, the infrared flash-induced absorption changes indicate electron transfer down the B- and A-branches is characterized by time constants of 33 and 364 ns, respectively, in good agreement with visible spectroscopy studies. These time constants are associated with forward electron transfer from A 1 – to F X on the B- and A-branches, respectively. At several infrared wavelengths flash-induced absorption changes at 296 K recover in tens to hundreds of milliseconds. The dominant decay phase is characterized by a lifetime of 128 ms. These millisecond changes are assigned to radical pair recombination reactions, with the changes being associated primarily with P700 + rereduction. This conclusion follows from the observation that the millisecond infrared spectrum is very similar to the photoaccumulated (P700 + –P700) FTIR difference spectrum.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Electrochemical grand potential-based phase-field simulation of electric field-assisted sintering

Here, an electrochemical grand potential functional was proposed to describe the sintering of an ionic ceramic green body. The resultant phase-field description enables simulation of the consolidation of an arbitrary number of granular particles and their interactions with the surrounding void phase. The model includes the effects of charged vacancies and the associated interactions between internal and applied electric fields. Defect segregation to grain boundaries is also accounted for, as well as enhanced interfacial defect mobilities. The model was parameterized for Y 2 O 3 . Simulations of two-particle systems showed that the applied electric field had an increasingly important impact on neck growth as particle size increased. A sudden rapid increase in temperature occurred for larger field strengths, which has been reported to be correlated to the onset of a flash event in flash sintering. Simulations of many particles showed that internal heat generation by Joule heating was localized at particle–particle contacts (grain boundaries), even though their conductivities were lower than nearby internal particle-void interfaces. A percolative path for ionic charge across the green body and the ceramic sintered solid was thus defined, accelerating the Joule heating process as the porosity of the green body is removed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Harnessing dimethyl ether with ultra-low-grade heat for scaling-resistant brine concentration and fractional crystallization

Solvent-driven separations may enable scalable concentration of hypersaline brines, supporting a circular resource economy from the extraction of lithium and rare earth elements from spent battery and magnet leachates. This work analyses a novel solvent-driven water extraction (SDWE) system employing dimethyl ether (DME) and ultra-low-grade heat for brine concentration and fractional crystallization. SDWE exploits DME’s unique properties: (1) a low dielectric constant that promotes water solubility over charged solutes by a factor of 10 3 , and (2) a high volatility that facilitate efficient DME reconcentration with ultra-low-grade heat. The techno-economic viability of SDWE is assessed with a computational framework that encompasses a liquid–liquid separator and a solvent concentrator. We integrate the extended universal quasichemical model with the virial equation of state to predict the compositions of the complex three-phase DME-water mixture at vapor–liquid and liquid–liquid equilibrium. Subsequently, we optimize the thermodynamic and economic performance of SDWE, by controlling the interstage flash pressure, heat source temperature, and the number of concentrating stages. DME-based SDWE concentrates an input saline feed to 5.5 M and regenerates over 99 % of the DME using ultra-low-grade heat below 50 °C, with a DME/water selectivity ratio of 125. Here our calculations reveal that optimal performance is achieved at interstage flash pressures of 0.4 – 0.5 bar for heat source temperatures between 323–373 K, with improved exergetic efficiencies at lower temperatures. At a heat source temperature of 323 K and an interstage pressure of 0.489 bar, DME-driven SDWE achieves an optimal thermodynamic efficiency of 20.5 % and a projected specific cost of US$ 1.93 m -3 . These specific costs suggest that SDWE is competitive with commercialized thermal distillation technologies, while mitigating the traditional risks associated with scaling in heat and mass exchangers with hypersaline brines.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗