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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Wettability and capillary effects: Dynamics of pinch-off in unconstricted straight capillary tubes

We study the interfacial evolution of immiscible two-phase flow within a capillary tube in the partial wetting regime using direct numerical simulation. We investigate the flow patterns resulting from the displacement of a more viscous fluid by a less viscous one under a wide range of wettability conditions. We find that beyond a wettability dependent critical capillary number, a uniform displacement by a less viscous fluid can transition into a growing finger that eventually breaks up into discrete blobs by a series of pinch-off events for both wetting and non-wetting contact angles. This study validates previous experimental observations of pinch-off for wetting contact angles and extends those to non-wetting contact angles. We find that the blob length increases with the capillary number. We observe that the time between consecutive pinch-off events decreases with the capillary number and is greater for more wetting conditions in the displaced phase. Here, we further show that the blob separation distance as a function of the difference between the inlet velocity and the contact line speed collapses into two monotonically decreasing curves for wetting and non-wetting contact angles. For the phase separation in the form of pinch-off, this work provides a quantitative study of the emerging length and time scales and their dependence on the wettability conditions, capillary effects, and viscous forces.

42 ENGINEERING↗
DOE OSTI2023

Protection against Chemical Warfare Agents and Biological Threats Using Metal–Organic Frameworks as Active Layers

The SARS-CoV-2 pandemic outbreak and the unfortunate misuse of toxic chemical warfare agents (CWAs) highlight the importance of developing functional materials to protect against these chemical and pathogen threats. Metal–organic frameworks (MOFs), which comprise a tunable class of crystalline porous materials built from inorganic nodes and organic linkers, have emerged as a class of heterogeneous catalysts capable of rapid detoxification of multiple classes of these harmful chemical or biological hazards. In particular, zirconium-based MOFs (Zr-MOFs) feature Lewis acidic nodes that serve as active sites for a wide range of catalytic reactions, including the hydrolysis of organophosphorus nerve agents within seconds in basic aqueous solutions. In addition, postsynthetic modification of Zr-MOFs enables the release of active species capable of reacting with and deactivating harmful pathogens. Despite this impressive performance, utilizing Zr- MOFs in powder form is not practical for application in masks or protective uniforms. To address this challenge, our team sought to develop MOF/fiber composite systems that could be adapted for use under realistic operating conditions to protect civilians, military personnel, and first responders from harmful pathogens and chemical warfare agents. Over the last several years, our group has designed and fabricated reactive and biocidal MOF/fiber composites that effectively capture and deactivate these toxic species. In this Account, we describe the evolution of these porous and reactive MOF/fiber composites and focus on key design challenges and considerations. First, we devised a scalable method for the integration of Zr-MOFs onto textile substrates using aqueous precursor solutions and without using pretreated textiles, highlighting the potential scalability of this method. Moving beyond standard textiles, we also developed a microbial synthesis strategy to prepare hierarchically porous MOF/bacterial cellulose nanofiber composite sponges that can both capture and detoxify nerve agents when exposed to contaminated gas flows. The mass loading of the MOF in the nanofibrous composite sponge is up to 90%, affording higher work capacities compared to those of textile-fiber-based composites with relatively lower MOF loadings. Next, we demonstrated that heterogeneous polymeric bases are suitable replacements for volatile liquid bases typically used in solution-phase reactions, and we showed that these composite systems are capable of effectively hydrolyzing nerve agents in the solid state by using only water that is present as humidity. Moreover, incorporating a reactive dye precursor into the composite affords a dual function sensing and detoxifying material that changes color from white to orange upon reaction with the byproduct following nerve agent hydrolysis, demonstrating the versatility of this platform for use in decontamination applications. We then created chlorine-loaded MOF/fiber composites that act as biocidal and reactive textiles that are capable of not only detoxifying sulfur-mustard-based chemical warfare agents and simulants but also deactivating both bacteria and the SARS-CoV-2 virus within minutes of exposure. Lastly, we synthesized a mixed-metal Ti/Zr-MOF coating on cotton fibers to afford a photoactive biocidal cloth that shows fast and broad-spectrum biocidal performance against viruses and Gram-positive and Gram-negative bacteria under visible light irradiation. Given the tunable, multifunctional nature of these MOF/fiber composites, we believe that this Account will offer new insights for the rational design and preparation of functional MOF/fiber composites and pave the way toward the development of next-generation reactive and protective textiles.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Microbe-Encapsulated Silica Gel Biosorbents for Selective Extraction of Scandium from Coal Byproducts

Establishing an inexpensive and environmentally friendly scandium (Sc) supply is critical for the development of clean energy technologies. However, refining Sc from Sc-bearing sources using current technologies poses economic and environmental challenges due to its low concentration relative to base metals and chemically similar lanthanides. In this work, we developed a biosorption-based flow-through process for extraction of Sc from low-grade feedstocks. A novel biosorbent material was synthesized by encapsulating Arthrobacter nicotianae, a bacterium that selectively adsorbs Sc, within a porous silica matrix. Through the use of several complementary microscopy techniques, we demonstrated a highly porous biosorbent structure with a high cell-loading density and a homogenous cell distribution. Batch adsorption assays revealed selective Sc adsorption over lanthanides and common based metals, with the exception of Fe(III), as evidenced by separation factors greater than 50. The MESG particles were packed into fixed-bed columns to enable adsorption under flow-through conditions, which demonstrated effective Sc extraction at flow rates up to 0.08 cm/s and high stability for reuse; greater than 95% of the adsorption capacity was maintained after 10 consecutive adsorption/desorption cycles. When applied to a lignite coal leachate, whose Fe content was depleted through pH-mediated precipitation, the MESG particles yielded Sc breakthrough at 30 bed volumes, whereas all other metals broke through after only a few bed volumes. Following desorption, an eluate with a 124-fold increase in Sc purity was achieved relative to the lignite leachate with Sc constituting 96.4% of the total REEs. This study established a rapid, facile, and scalable cell immobilization approach that enables the use of microbial biomass for Sc recovery from low-grade sources.

Dong, Ziye↗
DOE OSTI2022

Additively manufactured cryogenic microchannel distillation device for air separation

Abstract The efficiency of air separation is tested using three different small‐scale cryogenic distillation columns. The performance of a random packed column is compared to the performance of two microchannel distillation (MCD) columns that use thin wicking structures and gas flow channels to achieve process intensification. The MCD columns tested include a plate‐type layered column and an additively manufactured porous honeycomb (AMPH) column. For columns with 25.4 cm of active height and run under similar conditions, the packed, plate‐type layering, and AMPH columns achieved approximate height equivalent of a theoretical plate (HETP) values of 5.5, 3.7, and 3.2 cm for nitrogen, and 5.9, 4.9, and 3.3 cm for argon. The AMPH column can produce up to 0.4 SLM of more than 90% purity oxygen with 12 W of cooling lift. These results demonstrate the feasibility of using additive manufacturing to construct MCD devices and pave a way for constructing novel MCD designs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Sintering inhibition enables hierarchical porosity with extreme resistance to degradation during redox cycling of Fe-Mo foams

High-temperature (800 ºC) steam-hydrogen redox cycling, relevant to grid-scale energy storage, is studied for iron-based freeze-cast lamellar foams. In contrast to previously studied Fe, Fe-Ni, and Fe-Co foams that rapidly degrade, Fe-25Mo foams feature a much-enhanced structural damage resistance. Utilizing in-situ x-ray diffraction, microscopy, and x-ray tomography, strong sintering inhibition is observed in Fe-Mo foams, creating a hierarchically porous lamellar structure. This leads to (i) wide channels between lamellae, enabling high macroscopic porosity (~78%) which can accommodate gas flow as well as volumetric expansion without lamellar contact, and (ii) microporosity within lamellae, providing additional free volume to accommodate expansion during oxidation, limiting both swelling of the lamellae and the formation of Kirkendall pores. Finally, these combined effects enable a near-complete reversibility of the microstructure during cycling, preventing damage produced via internal lamellar buckling, cracking, contacting and sintering, with a remarkably high porosity (65%) remaining after 50 consecutive redox cycles.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A review of spatial Markov models for predicting pre-asymptotic and anomalous transport in porous and fractured media

Heterogeneity across a broad range of scales in geologic porous media often manifests in observations of non-Fickian or anomalous transport. While traditional anomalous transport models can successfully make predictions in certain geological systems, increasing evidence suggests that assumptions relating to independent and identically distributed increments constrain where and when they can be reliably applied. A relatively novel model, the Spatial Markov model (SMM), relaxes the assumption of independence. The SMM belongs to the family of correlated continuous time random walks and has shown promise across a wide range of transport problems relevant to natural porous media. It has been successfully used to model conservative as well as more recently reactive transport in highly complex flows ranging from pore scales to much larger scales of interest in geology and subsurface hydrology. In this review paper we summarize its original development and provide a comprehensive review of its advances and applications as well as lay out a vision for its future development.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Effect of macroscopic surface defects on dynamic damage: An experimental and numerical study

This study examines the impact of macroscopic surface defects on the dynamic ductile damage behavior of polycrystalline metals using plate-impact experiments. Defects of various shapes (flat, round, and point) were manufactured on the free or impact surfaces of annealed copper specimens. The experiments were diagnosed with photon Doppler velocimetry measurements and soft recovery techniques. The experimental results revealed that defect shape and location significantly affect velocity–time profiles and void distribution. In order to understand the dynamics of shock propagation and corresponding ductile damage evolution within the target specimens, the impact experiments were modeled with a calibrated Tepla model, a dynamic ductile damage model for polycrystalline metals [Nguyen et al., Int. J. Solids Struct. 329, 113833 (2026)]. Overall, our resulting simulated velocity showed good agreement with measured velocity, and our simulated porosity distributions qualitatively matched experimental data. Based on our simulation results, defects on the free surface were found to distort rarefaction waves and therefore the corresponding spall planes. On the other hand, defects on the impact surface generated a delayed shock when the flyer plate and the defected target area were in contact, leading to distortion of the spall plane. The distortion of the spall plane resulted in a non-uniform distribution of voids within the defected specimens. Lastly, we examined the role of local work hardening due to the defect manufacturing process on the velocity and porosity distribution, using Tepla simulations with a simplified representation of local hardening. This investigation highlights the importance of defect geometry, location, and local hardening associated with defect generation in dynamic ductile damage processes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Development of a Hybrid Single/Two-Phase Capillary-Based Micro-Cooler using Copper Inverse Opals Wick with Silicon 3D Manifold for High-Heat-Flux Cooling Application

Previously, we reported two-phase capillary-based cooling using narrow (200 to 1000 ..mu..m) heater bridge copper inverse opal (CIO) wicks with heat flux level of 1400 Wcm -2 and superheat ~ 10 degrees C. Here, we demonstrate the area scaling of the proposed technology to a large-area micro-cooler for high-heat-flux cooling of microprocessors and power electronics. We developed a hybrid single/two-phase micro-cooler that relies on capillary-wicking in a 25-..mu..m-thick CIO with an open silicon microchannel 3D-manifold for liquid delivery and vapor extraction, achieving a high heat flux ~ 400 Wcm -2 over a heated area of 10 x 10 mm 2 . For a range of inlet water flowrates from 5 to 60 g(min) -1 , we achieved total thermal resistances and vapor qualities of 0.68 cm 2 degrees CW -1 to 0.2 cm 2 degrees CW -1 and 0.55 to 0.12, respectively. The flowrates are 10x smaller than those of conventional single- or two-phase microchannel cooling technology. The corresponding two-phase thermal resistances ranges from 0.05 to 0.02 cm 2 degrees CW -1 with temperature superheat of 8 to 6 degrees C, respectively. While the overall performance of the large-area (10 x 10 mm 2 ) capillary-based micro-cooler degraded compared to the previous demonstration of the technology for a heated area of 5 x 5 mm 2 , however, preliminary CFD modeling indicates that an improved manifold design will be able to achieve comparable performance.

capillary flow↗
DOE OSTI2024

Development of a Hybrid Single/Two-Phase Capillary-Based Micro-Cooler Using Copper Inverse Opals Wick with Silicon 3D Manifold for High-Heat-Flux Cooling Application: Preprint

Previously, two-phase capillary-based cooling from narrow (200-1,000 micrometer) heater-bridge copper inverse opal (CIO) wicks with heat flux levels exceeding 1,400 watts per square cm with a low superheat of approximately 10 degrees C was demonstrated. Here, we demonstrate the area scaling of the proposed technology to large-area micro-cooler for the high-heat-flux cooling of microprocessors and power electronics. We developed a hybrid single/two-phase micro-cooler that relies on capillary wicking in 25-micrometer-thick CIOs with an open channel silicon 3D-manifold for liquid delivery and vapor extraction, to achieve a high heat flux of approximately 400 watts per square cm over a heated area of 1 square cm. For the range of inlet water (21 degrees C water temperature) flowrates from 5 to 60 mL per min, we achieved total thermal resistances and vapor qualities of 0.68-0.2 square cm Kelvin per watt and 0.55-0.12, respectively. The high heat flux levels are achieved with flowrates that are 10 times smaller than conventional single- or two-phase microchannel cooling technology. The corresponding two-phase thermal resistances are in the range of 0.05 to 0.02 square cm Kelvin per watt with temperature superheat of 8 to 6 degrees C. While the overall performance of the large-area (10 by 10 square millimeter) capillary-based micro-cooler degraded compared to previous demonstration of the technology for a heated area of 5 by 5 square millimeter, preliminary computational fluid dynamics (CFD) modeling indicates that an improved manifold design will be able to achieve comparable performance.

capillary flow↗
DOE OSTI2024

A review of fluids under nanoconfinement: Reactivity, geomechanics, phase transitions, and flow

Due to its many industrial applications, the physics associated with the nanoconfinement of fluids has garnered great attention from the scientific community in roughly the last fifteen years. One pioneer of that research has been the Multi-Scale Fluid-Solid Interactions in Architected and Natural Materials (MUSE) Energy Frontier Research Center, which produced more than 50 journal articles from 2018 to 2023. We structure the findings of MUSE into four categories and contextualize the work with the broader literature. Here, the four categories are (1) the dependence of chemical reactions on the degree of confinement, which given the lower freedom of motion of molecules yet improved availability of reaction sites generally lead to enhancement from bulk reactions; (2) the mechanical properties of the porous matrix, which are dependent on the heterogeneity of the system in terms of both composition and structure; (3) the phase transitions under nanoconfinement, which are influenced by the pore size and morphology, surface chemistry, and substrate composition; and (4) the physical controls of slip flow, which demonstrate the importance of several factors, such as wettability. These aspects of nanoconfinement are becoming clearer, but there are other elements such as mathematical theory that are still being developed.

58 GEOSCIENCES↗
DOE OSTI2021

Pore-scale simulation of drying in porous media using a hybrid lattice Boltzmann: pore network model

In this work, a hybrid method coupling a pseudo-potential lattice Boltzmann model (LBM) and a pore network model (PNM) to simulate drying in porous media is proposed. Based on the watershed method, the porous medium is firstly decomposed into pore regions. According to the liquid–vapor phase distribution at a given time, the pore regions are further divided into four pore types, namely two-phase pores where a liquid–vapor interface exists, buffer pores next to the two-phase pores, single-liquid and single-vapor phase pores. The pseudo-potential LBM is used in the two-phase and buffer pores to simulate liquid drying and track the movement of the interfaces, while the single-phase PNM simulations are conducted in the buffer and single-phase pores to simulate vapor or liquid flow. LBM and PNM are coupled in the buffer pores through exchange of boundary information. The hybrid method is applied to simulate liquid drying in a porous medium. The whole-domain LBM simulation is considered as the reference solution to validate the hybrid method. Liquid saturation variation during the drying process and detailed phase and pressure distributions obtained by the two methods match quite well, demonstrating the accuracy of the hybrid method. For the specific case studied, the hybrid method saves more than 60% computational time compared to the whole-domain LBM simulation. In addition, the speedup of the hybrid method becomes more significant for a larger computational domain. In summary, the hybrid method developed in this work combines the accuracy of LBM and the efficiency of PNM to simulate drying in porous media at pore scale and can lead to significant reduction of computation time, thus allowing the pore-scale consideration of drying in larger porous systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Soil porous microstructure control over soil organic matter mobility: A multimethod workflow for understanding chemistry-dependent organic matter binding in soil

Soil organic matter (SOM) has attracted a great deal of interest; particularly for its potential to mitigate human derived CO 2 emissions. Studies have demonstrated that SOM plays a critical role in carbon storage and CO 2 sequestration. However, the sorption properties of SOM, which influence its transport in pore water and stabilization within the soil, remain poorly understood. This study develops a workflow to: (1) examine compound-specific advective and diffusive transport and desorption behaviors, (2) quantify desorption rates through stop-flow and continuous-flow column experiments, and (3) evaluate the impact of soil microporosity on SOM mobility using high-resolution imaging and extractions. Intact core column experiments were conducted on Uncultivated (Natural) and Cultivated soil samples, both were arid soils, collected in Washington State. X-ray computed tomography was employed to measure porosity and pore connectivity, while Fourier-transform ion cyclotron resonance mass spectrometry was used to analyze SOM composition. The findings revealed that cultivation increased total carbon and nitrogen levels due to irrigation and fertilization, enhancing carbon capture potential in arid soils. In contrast, the Natural soil, characterized by higher porosity and connectivity, contained more oxidized carbon. Pore network analysis indicated that soil compaction in the Cultivated soil may lead to longer diffusion pathways, significantly influencing SOM transport and stability.

Hydraulic Properties↗
DOE OSTI2022

Self-contained, automated, long-term sensor system for monitoring of soil and water nutrients in fields

An automated, fieldable ion-selective sensor system for frequent detection of nutrients in soils or water is set forth. In one aspect, an integrated small form-factor housing includes a battery, processor, a fluid manipulation unit and reservoirs, and a chemical species detection cell. A flow-through sampling head can be connected to the detection cell and a waste reservoir by flexible tubing sealingly connected at opposite ends of the tube. In one aspect, improved performance of the ion-selective sensor includes adding an ion-to-electron transfer interlayer between an ion-selective membrane and its working electrode. In one aspect, the sensor is solid-state and uses printed polymeric composite of POT-MoS$_{2}$. The use of a porous tube for a sampling head and fluid connection at opposite ends allows not only fluid to be removed from the head to the detection cell for measurement but also flow in an opposite direction and out to a waste reservoir to clean and reset for a next sample measurement.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Intraligand Charge Transfer Enables Visible‐Light‐Mediated Nickel‐Catalyzed Cross‐Coupling Reactions**

Abstract We demonstrate that several visible‐light‐mediated carbon−heteroatom cross‐coupling reactions can be carried out using a photoactive Ni II precatalyst that forms in situ from a nickel salt and a bipyridine ligand decorated with two carbazole groups (Ni(Czbpy)Cl 2 ). The activation of this precatalyst towards cross‐coupling reactions follows a hitherto undisclosed mechanism that is different from previously reported light‐responsive nickel complexes that undergo metal‐to‐ligand charge transfer. Theoretical and spectroscopic investigations revealed that irradiation of Ni(Czbpy)Cl 2 with visible light causes an initial intraligand charge transfer event that triggers productive catalysis. Ligand polymerization affords a porous, recyclable organic polymer for heterogeneous nickel catalysis of cross‐coupling reactions. The heterogeneous catalyst shows stable performance in a packed‐bed flow reactor during a week of continuous operation.

Cavedon, Cristian↗
DOE OSTI2022

Intraligand Charge Transfer Enables Visible‐Light‐Mediated Nickel‐Catalyzed Cross‐Coupling Reactions**

Abstract We demonstrate that several visible‐light‐mediated carbon−heteroatom cross‐coupling reactions can be carried out using a photoactive Ni II precatalyst that forms in situ from a nickel salt and a bipyridine ligand decorated with two carbazole groups (Ni(Czbpy)Cl 2 ). The activation of this precatalyst towards cross‐coupling reactions follows a hitherto undisclosed mechanism that is different from previously reported light‐responsive nickel complexes that undergo metal‐to‐ligand charge transfer. Theoretical and spectroscopic investigations revealed that irradiation of Ni(Czbpy)Cl 2 with visible light causes an initial intraligand charge transfer event that triggers productive catalysis. Ligand polymerization affords a porous, recyclable organic polymer for heterogeneous nickel catalysis of cross‐coupling reactions. The heterogeneous catalyst shows stable performance in a packed‐bed flow reactor during a week of continuous operation.

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

Methane pyrolysis by Joule heating for graphitic carbon and hydrogen production

The global energy transition toward sustainability requires technologies that can decarbonize energy carriers and fuels while producing valuable materials. Methane, a primary component of natural gas, is both a high-energy-density fuel and a significant greenhouse gas. This study reports an approach for methane pyrolysis utilizing Joule heating within the deposition substrate to drive the endothermic reaction. With electric current passing through a resistive porous carbon cloth, heat is generated to break C-H bonds of methane molecules. Here, the decomposition of methane as it flows through the cloth results in hydrogen production and the formation of conformally layered graphite around the carbon fibers. The effects of input power, chamber pressure, feedstock flow rate, and process duration on hydrogen and graphite production are characterized via in situ mass spectrometry and laser absorption spectroscopy, resulting in methane conversion rates up to 88%, with hydrogen and carbon yields of 82% and 72%, respectively. Material characterization verifies uniform high-quality graphite deposition, with a Raman I D /I G ratio of 0.1 and 3.38 Å d-spacing. This Joule heating method for catalyst-free methane pyrolysis offers the potential for advancing hydrogen production technology by simultaneously producing valuable materials such as solid graphite, thus enhancing the economic viability of the fuel decarbonization process.

Energy Resources↗
DOE OSTI2021

Microstructural and infiltration properties of woven preforms during chemical vapor infiltration

Interface-resolved direct numerical simulations (DNSs) of chemical vapor infiltration (CVI) have been performed over a range of furnace-operating conditions (Thiele moduli) and for practical woven preform geometries. A level-set method is used to resolve the geometry of the initial preform at tow scale. The interface between the vapor and solid phase is then evolved in time through the entire CVI densification cycle, fully resolving the time-varying topology between the two phases. In contrast to previous level-set methods for CVI simulation, the physical reaction and diffusion processes govern the level-set movement in the current approach. The surface deposition kinetics is described by the usual one-step model. In this paper, the DNS data are used to study the evolving porosity, surface-to-volume ratio, and flow infiltration properties (permeability and effective diffusivities). Additionally, comparisons are made to popularly-assumed structure functions and the standard, Kozeny–Carmen porous media model commonly employed in modeled CFD simulations of CVI. The virtual DNS experiments reveal a Thiele modulus and preform geometry (fabric layup) dependence which the existing microstructural and infiltration models are not able to describe throughout the entire densification process. The DNS-based, woven geometry-specific correlations can be applied directly to mean-field, furnace-scale CFD simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Separation and conversion of carbon dioxide to syngas using a porous ceramic dual membrane in a thermo-electrochemical reactor

A thermo-electrochemical reactive capture apparatus includes an anode and a cathode, wherein the anode includes a first catalyst, wherein the cathode includes a second catalyst, a porous ceramic support positioned between the anode and the cathode, an electrolyte mixture in pores of the ceramic support, and a steam flow system on an outer side of the cathode. The outer side of the cathode is opposite an inner side of the cathode and the inner side of the cathode is adjacent to the ceramic support. In addition, the electrolyte mixture is configured to be molten at a temperature below about 600° C.

Campbell, Patrick↗