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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Derivation of a Multi-Species Mix Model

Multi-species flow takes place when two or more gases, plasmas or fluids are flowing and interacting with one another through particle collisions, chemical reactions, turbulence, and thermonuclear processes; this list is not exhaustive. It has a wide range of applications in geological, biological and engineering systems. In what follows species refers to different species of atoms or molecules that may or may not be partially or fully ionized. The interactions between these species takes place at an atomic or molecular level. The species are electrically neutral. These are very important points, because the coupling between species that are interacting on a mesoscale level or are immiscible would be very different than what is being considered in this work. In addition, in section 4, we present a heuristic argument to enhance the collisional mean free path to incorporate the effects of turbulent eddies by use of Prandtl’s assumption that the integral scale length of a turbulent boundary layer is proportional to the width of the turbulent layer. This leads to coupling terms that are non-Newtonian, because they are a function of the dynamics of the flow. It is also assumed that the turbulent stress terms are much smaller than the species partial pressures. This may be a good assumption if the species are hot, dense plasmas that exist in ICF targets.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Enhancing Plastic Recycling Through Nano-Scale Structure Analysis in Custom Block Copolymer Filaments (Rev.1)

As plastic production continues to increase, new methods to combat plastic waste are needed. This paper explores upcycling, a way to increase the utility or value of waste plastic. This can be done using block copolymers as compatibilizers. Block copolymers are made of two immiscible polymer blocks that phase separate on the nanoscale, forming small structures. The orientation of these nano-scale structures influences mechanical properties, and we show that orientation can be controlled by directional 3D (three dimensional) printing. Using small-angle X-ray scattering (SAXS), we analyze block copolymer filaments extruded at varying speeds. The SAXS data provide a baseline understanding of nano-scale structure in these unique filaments for future use in 3D printing experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Shear Assisted Processing and Extrusion (ShAPE) of Plastics: Recycling and Remolding

Polyethylene (PE) and polypropylene (PP) are often disposed as mixed plastic wastes. The challenges in recycling and upcycling these mixed polyolefin wastes lie in the difficulty in separating individual constituents in a cost-effective and scalable manner. Direct recycling the mixed PE and PP wastes in conventional melt-phase extruders typically result in a product with poor properties and low added value, because of immiscibility, phase separation, and lack of crystallinity. Friction extrusion (FE), a solid phase processing technique that has successfully extruded metal matrix composites with desired end products, has never been utilized to address the issue of recycling mixed plastic wastes. In this study, FE was performed on single-stream low-density polyethylene (LDPE), single-stream PP and mixed-stream LDPE+PP. Consolidated filaments of 2.5 mm diameter were extruded from different precursors. The thermal, infrared, and microscopic properties of extruded filaments were measured to evaluate the effects of FE process on the structure of recycled polymers. Meanwhile, the energy efficiency of FE was estimated based on extrusion rates and compared with conventional melt extrusion processes.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Understanding Water Controls on Shale Gas/Oil Mobilization into Fractures (FY 2019-2021(FY2022, No Cost Extension), Final Report)

The large volumes of injected and produced water, and costs associated with both hydraulic fracturing fluids and produced water treatment motivate development of hydraulic fracturing strategies that use water more efficiently. The overall objective of this project is to improve understanding on how water is distributed within unconventional shales during and after hydraulic fracturing in order to provide a more rational basis for reservoir stimulation strategies that increase hydrocarbon recovery per unit of water used. The strong capillary imbibition of water into shale matrix pores and immiscibility with hydrocarbons makes it highly desirable to reduce water use during reservoir development. Given the importance, and competing influences of capillarity and gravity in controlling water in fractured porous media, this project also seeks to understand how these factors interact to obstruct or allow gas flow.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2022

An Innovative Zero-Liquid Discharge Intermediate-Cold-Liquid Eutectic-Freeze Desalination System

A novel freeze desalination technology is presented for purification of water produced from various industrial processes, including oil and gas extraction. The main innovative idea is introducing a water-immiscible intermediate-cold-liquid (ICL) medium which absorbs the cold from a refrigeration cycle and transfers it to a freezing chamber where it is mixed with brine. The cold ICL enters the freezing chamber at temperatures between -10°C to -30°C. Precooled brine in injected into the freezing chamber and pure water freezes out of the brine upon mixing with the ICL. The rate of freezing inside the chamber is controlled by adjusting the flow rate of the cold ICL relative to the inlet brine. Both eutectic freeze and non-eutectic freezing are possible by controlling the temperature of the freezing chamber. The solid-liquid slurry created in the freezing chamber flows to a filter separation unit after passing through a separation column. The ice crystals are separated from the liquid by a rotary filter device. The collected ice is rinsed by a centrifugal unit. The rinsed ice is melted to produce fresh water. The developed technology resolves the issues common to current freeze-desalination systems while offering superior heat transfer performance ascribed to direct-contact between the cooling medium and the brine in addition to producing solid salt and pure water. The system operates under atmospheric pressure. The low operation temperature minimizes the corrosion issues common in systems exposed to brine. Also, due to the low operating temperature, there are no concerns about evaporation of volatile organics from the produced water during the treatment. The developed technology effectively eliminates the use of chemicals for pretreatment of brine. The system can be constructed from commercially available components. Extensive testing using a lab-scale prototype by using synthetic brine and actual produced water with TDS values from 50,000 ppm to 300,000 ppm showed that freshwater could be achieved with relatively small dependency on the quality of the input brine. The quality of the treated water was found to be mainly a function of the duration of the centrifugal process. Treated water with TDS as low as 200 ppm could be achieved in the tests. Thermo-economic modeling coupled with system level thermochemical process model were developed for prediction of the LCOW. The LCOW was predicted to be $\$$0.50 to $\$$0.90 per barrel of produced water. The potential markets for deployment of the technology are the oil and gas, in-land thermoelectric powerplants, RO desalination plants, and mining industry.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

A versatile approach to stabilize liquid-liquid interfaces using surfactant self-assembly

Stabilizing liquid–liquid interfaces, whether between miscible or immiscible liquids, is crucial for a wide range of applications, including energy storage, microreactors, and biomimetic structures. In this study, a versatile approach for stabilizing the water-oil interface is presented using the morphological transitions that occur during the self-assembly of anionic, cationic, and nonionic surfactants mixed with fatty acid oils. The morphological transitions underlying this approach are characterized and extensively studied through small-angle X-ray scattering (SAXS), rheometry, and microscopy techniques. Dissipative particle dynamics (DPD) as a simulation tool is adopted to investigate these morphological transitions both in the equilibrium ternary system as well as in the dynamic condition of the water-oil interface. Such a versatile strategy holds promise for enhancing applications such as liquid-in-liquid 3D printing. Moreover, it has the potential to revolutionize a wide range of fields where stabilizing liquid–liquid interfaces not only offers unprecedented opportunities for fine-tuning nanostructural morphologies but also imparts interesting practical features to the resulting liquid shapes. These features include perfusion capabilities, self-healing, and porosity, which could have significant implications for various industries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

CACTUS: CO 2 Aerogel Capture Towards Utilization and Sequestration

The CACTUS project aimed to develop a novel solid sorbent and sorption module prototype for direct air capture (DAC) of carbon dioxide, by a moisture-swing adsorption (MSA) mechanism. Because MSA uses changes in humidity, not temperature to switch the sorbent from capturing CO 2 to releasing concentrated CO 2 it is > 4X more energy-efficient than the thermal swing process. The goal was to develop a sorbent with a CO 2 capture capacity of 1 mmol CO 2 /g sorbent (or 0.75 mmol CO 2 /g structured sorbent), at a projected scaled cost of < $\$$15/kg sorbent and demonstration of a path to < $\$$100/ton CO 2 . At the end of the project, we achieved 0.8 mmol CO 2 /g sorbent powders, 0.37 mmol CO 2 /g structured sorbent (50% of target), at a projected cost of $\$$29/kg sorbent and an estimated cost of $\$$160/ton CO 2 . The key innovation was SRI’s patented polymer aerogel synthesis platform, which was adapted to produce a nanoporous aerogel with a high density of CO 2 -adsorbing quaternary ammonium groups. This research discovered a new ammonium polymer sorbent and identified a chemical path for its fabrication. The new process solved the monomer immiscibility challenge encountered with the initial method (ammonium is hydrophilic and the crosslinker is hydrophobic). The team fabricated structured sorbent sheets consisting of a non-woven porous substrate impregnated with ammonium polymer and demonstrated its operation in custom made breakthrough test setup MSA DAC built at SRI, and which operates similarly to the envisioned large-scale CO 2 capture plant, to provide data for techno-economic analysis (TEA). TEA sensitivity analysis indicated that ∼$\$$100/ton CO 2 can be achieved if the target capacity of 0.75 mmol CO 2 /g structured sorbent is met. Also identified routes to decrease sorbent manufacturing cost to ∼$\$$19/kg by reducing amounts and recycling the organic solvents. More work is needed on transitioning process manufacturing from powders (which showed a capacity of up to 0.8 mmol/g sorbent) to structured sheets which showed a capacity of 0.37 mmol CO 2 /g structured sorbent (or 0.44 mmol/g sorbent if one excludes the inert porous substrate). This is likely due to different micro/nano-structure of the sorbent and material processing constraints at the laboratory scale. Sorbent cycling studies (> 100 cycles) are needed to investigate its performance stability over time.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Simulation of Particulate Transport for Delivery of Solid Amendments into the Subsurface: FY24 Status Report

For particulate-based amendments to be viable for field-scale remediation at the Hanford Site (e.g., 200 DV-1 Operable Unit), particles need to be delivered a sufficient radial distance from an injection well and retained at concentrations high enough for effective treatment. An accurate description of the particle radius of influence (ROI) is critical for developing an overall remediation strategy. However, field-scale particle simulations are currently limited due to insufficient simulation capabilities and a lack of experimental data to validate and parameterize particle transport models. To help build toward field-scale deployment, this fiscal year (FY) we have (1) developed a pre screening tool to estimate particle transport, (2) implemented particle transport models within PFLOTRAN, and (3) conducted preliminary estimations of particle ROI. While field-scale numerical simulations will ultimately be necessary before remedy design and field implementation, we have developed a pre-screening tool that offers valuable estimations of expected particle injectability and ROI in a 1-D system. The advantage of the tool is that it does not require extensive laboratory experiments and instead makes predictions based solely on routine laboratory measurements. This tool can assist in down-selection and decision-making by identifying which particle amendment systems are worth pursuing in future laboratory experiments, such as 1-D column tests and beyond. With any system, scaling up from the lab to the field presents challenges. Currently, there is no field data available for model calibration or validation. However, the theoretical particle models being developed herein are the best tools available to guide progress toward field deployment. To help bridge this gap and verify model predictions, larger-scale lab experiments are being proposed. To advance simulation capabilities, six particle transport models are being integrated into the reactive transport simulator PFLOTRAN. These include colloid filtration theory (CFT) and five additional particle transport models (M1-M5). Each model, from M1 to M5, progressively incorporates additional particle transport and retention processes. Ultimately, the simplest model capable of accurately describing 1-D column data will be selected and parameterized. During FY24, the CFT and M1 model have been fully implemented within PFLOTRAN. Using an existing 1 D column experiment, the two currently implemented particle transport models (CFT and M1), and associated parameters, were fit to this experiment. While simpler model formulations are helpful for estimations, these formulations could not fully describe particle transport and retention behavior in the previous 1-D column experiment. Thus, additional complexities will need to be considered, which will be accounted for in the M2-M5 model formulations. Additionally, because a viscous, shear thinning fluid was required to keep particles in suspension, considerations for flow will also need to also be accounted for. Therefore, a new immiscible two-phase flow mode is currently being implemented in PFLOTRAN. With some modifications, this new flow module could also support simulation of non-Newtonian liquid amendments, foams, and emulsions. We also estimated the expected ROI of solid amendments using 1-D simulations. The average predicted ROI was approximately 15 ft for micron-sized zero valent iron (mZVI) suspended in xanthan gum (XG). Using the pre screening tool and ROI estimates, additional amendment-delivery laboratory characterization and experiments are proposed. The results from additional experiments can be used to validate and parametrize particulate transport model formulations, which will ultimately provide predictive capabilities for field amendment-delivery systems.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Development of Industrial Scale Rare Earth Master Alloys from Their Native Oxides for Magnet Production

The objective of the project is to develop an energy-efficient, reduced cost, and single-step critical metal oxide reduction and alloying methodology for the production of NdFeB and SmCo magnets to facilitate the establishment of a sustainable domestic critical materials supply chain. The method consists of an immiscible molten salt flux layer and a higher density molten metal alloy pool (FeB or Co). The rare earth (RE) oxide and a reductant are added to the molten salt layer, where the reductant first strips the oxygen from the rare earth oxide. Subsequently, the separated RE metal diffuses into the molten metal pool below, creating a RE-saturated master alloy. Towards this end, thermodynamic calculations of the reactions between RE oxides, metallic reducing agent, and molten salt bath chemistry have been performed, and the ideal feeds and conditions for extraction and diffusion to produce master alloys were established. Small-scale and scaled experimentation was performed to validate and optimize the feasibility of viable reactions, temperatures, and process conditions with regards to yield, composition, and process efficiency. Finally, full-scale experiments for the production of NdFeB and SmCo magnets were performed, and their performance characteristics were established.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Additive Manufactured Composite Phase-Change Material for Thermal Energy Storage Applications

Phase-change materials play a critical role in industrial energy storage applications to drive efficiency improvements, thermal energy management, and carbon emissions reductions. Recently, it has been shown that rapid solidification of alloys with metastable immiscibility in the liquid phase has the potential to form unique microstructures in which a low-melting phase is uniformly distributed in a high-melting matrix. This feature can be exploited using additive manufacturing to produce components with complex geometries containing such unique phase-change microstructures. Phase-field simulations utilizing high-performance computing were used to provide a detailed description of the evolution of the active phase during service in terms of their morphology and composition in different polycrystalline matrix grain morphologies that are typically produced during additive manufacturing. Phase field simulations were performed using, MEUMAPPS-SL (Microstructure Evolution Using Massively Parallel Phase-field Simulations – Solid Liquid) code that was developed in-house by the Oak Ridge National Laboratory. The simulations utilized the capabilities of the Kestrel supercomputer at the National Renewable Energy Laboratory. The simulation results were compared with experimental results generated at Siemens Energy, Inc. The results indicate that the kinetics of liquid spreading along grain boundaries is largely determined by the mobility of the triple line along the intersection of the grain boundary liquid and the grain boundary plane.

25 ENERGY STORAGE↗
DOE OSTI2026

Progress Towards Synthesis of Uranium Chloride Fuel Salts Using Zinc Chloride

Reliable, scalable methods for producing high-purity actinide chloride salts are needed to support molten salt reactor fuel development and deployment. This report describes the continued development and demonstration of a bench-scale chlorination and purification apparatus using a zinc chloride-based method for synthesizing uranium chloride fuel salts. In this approach, uranium metal is chlorinated by ZnCl2 to produce LiCl-KCl-UCl3. Reaction with three aliquots of added uranium metal was used to generate a target uranium concentration of 30 wt %. While this concentration was chosen for initial testing of the apparatus and method, the final uranium concentration is not limited to 30 wt %. The zinc metal generated in the reaction forms an immiscible layer that was removed by volatilization at moderately high temperatures. Electrochemical measurements confirmed the removal of zinc and applied sensing methods indicated the uranium concentration to be approximately 25 wt %. These initial results demonstrate that the bench-scale chlorination apparatus is an effective platform for the synthesis and purification of uranium chloride salts using ZnCl2. This method shows promise for application to industry-relevant salt systems such as NaCl-UCl3. Further development is recommended to optimize reagent loading, zinc removal, and avoid possible U-Zn alloy formation.

Dulovic, Stephanie↗
DOE OSTI2022

In-Situ Study of Microstructure Evolution of Spinodal Decomposition in an Al-Rich High-Entropy Alloy

High-entropy alloys (HEAs) are materials which leverage the entropy of mixing to motivate the formation of single-phase solid solutions, even of immiscible elements. While these materials are well-recognized for their application to structural engineering, there is increasing interest in the use of HEAs for functional applications such as memory storage and energy devices. The current work investigates the HEA Al 1.3 CoCrCuFeNi, which has been previously shown to be single-phase at high temperatures, but undergoes phase separation at lower temperatures, transforming the structural and the functional properties. This phase separation is investigated at high temperatures with in-situ small angle neutron scattering (SANS) and scanning transmission electron microscopy (EDS). These techniques show that increasing the temperature up to 800°C, the microstructure of the HEA adiabatically disorders and abruptly homogenizes near 700°C, which is consistent with spinodal decomposition. Overall, the microstructural evolution proceeds mainly by the atomistic redistribution of the constituent elements within simple crystal lattices, producing coherent phase mixtures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Single-Step Fabrication of Au-Fe-BaTiO3 Nanocomposite Thin Films Embedded with Non-Equilibrium Au-Fe Alloyed Nanostructures

Nanocomposite thin film materials present great opportunities in coupling materials and functionalities in unique nanostructures including nanoparticles-in-matrix, vertically aligned nanocomposites (VANs), and nanolayers. Interestingly the nanocomposites processed through a non-equilibrium processing method, e.g., pulsed laser deposition (PLD), often possess unique metastable phases and microstructures that could not achieve using equilibrium techniques, and thus lead to novel physical properties. In this work, a unique three-phase system composed of BaTiO3 (BTO), with two immiscible metals, Au and Fe, is demonstrated. By adjusting the deposition laser frequency from 2 Hz to 10 Hz, the phase and morphology of Au and Fe nanoparticles in BTO matrix vary from separated Au and Fe nanoparticles to well-mixed Au-Fe alloy pillars. This is attributed to the non-equilibrium process of PLD and the limited diffusion under high laser frequency (e.g., 10 Hz). The magnetic and optical properties are effectively tuned based on the morphology variation. This work demonstrates the stabilization of non-equilibrium alloy structures in the VAN form and allows for the exploration of new non-equilibrium materials systems and their properties that could not be easily achieved through traditional equilibrium methods.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mixing of Condensable Constituents with H–He during the Formation and Evolution of Jupiter

Simulations of Jupiter's formation are presented that incorporate mixing of H–He with denser material entering the planet as solids. Heavy compounds and gas mix substantially when the planet becomes roughly as massive as Earth, because incoming planetesimals can fully vaporize. Supersaturation of vaporized silicates causes the excess to sink as droplets, but water remains at higher altitudes. Because the mean molecular weight decreases rapidly outward, some of the compositional inhomogeneities produced during formation can survive for billions of years. After 4.57 Gyr, our Jupiter model retains compositional gradients; proceeding outward, one finds (i) an inner heavy-element core, the outer part derived from hot supersaturated rain-out; (ii) a composition-gradient region, containing most of the heavy elements, where H–He abundance increases outward, reaching about 0.9 mass fraction at 0.3 of the radius, with silicates enhanced relative to water in the lower parts and depleted in the upper parts; (iii) a uniform-composition region (neglecting He immiscibility) that is enriched over protosolar and contains most of the planet’s mass; and (iv) an outer region where cloud formation (condensation) of heavy constituents occurs. This radial compositional profile has heavy elements more broadly distributed than predicted by classical formation models but less diluted than suggested by Juno-constrained gravity models. The compositional gradients in the region containing the bulk of the heavy elements prevent convection, in both our models and those fitting current gravity, resulting in a hot interior where much of the accretion energy remains trapped.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Impact of phase state and non-ideal mixing on equilibration timescales of secondary organic aerosol partitioning

Abstract. Evidence has accumulated that secondary organic aerosols (SOAs) exhibit complex morphologies with multiple phases that can adopt amorphous semisolid or glassy phase states. However, experimental analysis and numerical modeling on the formation and evolution of SOA still often employ equilibrium partitioning with an ideal mixing assumption in the particle phase. Here we apply the kinetic multilayer model of gas–particle partitioning (KM-GAP) to simulate condensation of semi-volatile species into a core–shell phase-separated particle to evaluate equilibration timescales of SOA partitioning. By varying bulk diffusivity and the activity coefficient of the condensing species in the shell, we probe the complex interplay of mass transfer kinetics and the thermodynamics of partitioning. We found that the interplay of non-ideality and phase state can impact SOA partitioning kinetics significantly. The effect of non-ideality on SOA partitioning is slight for liquid particles but becomes prominent in semisolid or solid particles. If the condensing species is miscible with a low activity coefficient in the viscous shell phase, the particle can reach equilibrium with the gas phase long before the dissolution of concentration gradients in the particle bulk. For the condensation of immiscible species with a high activity coefficient in the semisolid shell, the mass concentration in the shell may become higher or overshoot its equilibrium concentration due to slow bulk diffusion through the viscous shell for excess mass to be transferred to the core phase. Equilibration timescales are shorter for the condensation of lower-volatility species into semisolid shell; as the volatility increases, re-evaporation becomes significant as desorption is faster for volatile species than bulk diffusion in a semisolid matrix, leading to an increase in equilibration timescale. We also show that the equilibration timescale is longer in an open system relative to a closed system especially for partitioning of miscible species; hence, caution should be exercised when interpreting and extrapolating closed-system chamber experimental results to atmosphere conditions. Our results provide a possible explanation for discrepancies between experimental observations of fast particle–particle mixing and predictions of long mixing timescales in viscous particles and provide useful insights into description and treatment of SOA in aerosol models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Process for component separation utilizing miscibility depression near a freezing point

A process for separating a mixture of components is disclosed. A liquid mixture is provided to a separation vessel substantially near a temperature at which a product component freezes. The liquid mixture comprises the product component and a carrier component. The product component and the carrier component are essentially immiscible substantially near the temperature. The liquid mixture is separated into two or more phases, the two or more phases comprising a product component-rich liquid phase and a product component-depleted liquid phase. In this manner, a mixture of components is separated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Combined condensing direct-contact exchange and separations

Devices, systems, and methods for separating a vapor from a gas are disclosed. A gas is passed through a direct-contact exchanger. The exchanger using a contact liquid to cool the gas. The gas comprises a vapor. A portion of the vapor is condensed as the gas passes through the direct-contact exchanger, producing a product liquid and a vapor-depleted gas. The product liquid is immiscible in the contact liquid. The product liquid is gravity settled from the contact liquid such that the contact liquid and the product liquid separate in the direct-contact exchanger.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Low flammability electrolytes for stable operation of lithium and sodium ion batteries

Low flammability and nonflammable localized superconcentrated electrolytes (LSEs) for stable operation of lithium and sodium ion batteries are disclosed. Electrochemical devices including the low flammability and nonflammable LSEs are also disclosed. The low flammability and nonflammable LSEs include an active salt, a solvent comprising a flame retardant compound, wherein the active salt is soluble in the solvent, and a diluent in which the active salt is insoluble or poorly soluble. The LSE may further include a cosolvent, such as a carbonate, a sulfone, a sulfite, a sulfate, a carboxylate, an ether, a nitrogen-containing solvent, or any combination thereof. In certain embodiments, such as when the solvent and diluent are immiscible, the LSE further includes a bridge solvent.

Xu, Wu↗