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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 1,639 records · Page 91
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Measurement and simulation of heat exchange in fractured bedrock using inert and thermally degrading tracers

Multicomponent groundwater tracer tests were conducted in a well-characterized field site in Altona, NY using inert carbon-cored nanoparticles and a thermally degrading phenolic compound. Experiments were conducted in a mesoscale reservoir consisting of a single subhorizontal bedding plane fracture located 7.6 m below ground surface contained between two wells separated by 14.1 m. The reservoir rock, initially at 11.78C, was heated using 748C water. During the heating process, a series of tracer tests using thermally degrading tracers were used to characterize the progressive in situ heating of the fracture. Fiber-Optic Distributed Temperature Sensing (FODTS) was used to measure temperature rise orthogonal to the fracture surface at 10 locations. Recovery of the thermally degrading tracer’s product was increased as the reservoir was progressively heated indicating that the advancement of the thermal front was proportional to the mass fraction of the thermally degrading tracer recovered. Both GPR imaging and FODTS measurements reveal that flow was reduced to a narrow channel which directly connected the two wells and led to rapid thermal breakthrough. Computational modeling of inert tracer and heat transport in a two-dimensional discrete fracture demonstrate that subsurface characterization using inert tracers alone could not uniquely characterize the Altona field site. However, the inclusion of a thermally degrading tracer may permit accurate subsurface temperature monitoring. At the Altona field site, however, fluid-rock interactions appear to have increased reaction rates relative to laboratory-based measurements made in the absence of rock surfaces.

58 GEOSCIENCES↗
DOE OSTI2018

How Do Microphysical Processes Influence Large-Scale Precipitation Variability and Extremes?

Convection permitting simulations using the Model for Prediction Across Scales-Atmosphere (MPAS-A) are used to examine how microphysical processes affect large-scale precipitation variability and extremes. An episode of the Madden-Julian Oscillation is simulated using MPAS-A with a refined region at 4-km grid spacing over the Indian Ocean. It is shown that cloud microphysical processes regulate the precipitable water (PW) statistics. Because of the non-linear relationship between precipitation and PW, PW exceeding a certain critical value (PWcr) contributes disproportionately to precipitation variability. However, the frequency of PW exceeding PWcr decreases rapidly with PW, so changes in microphysical processes that shift the column PW statistics relative to PWcr even slightly have large impacts on precipitation variability. Furthermore, precipitation variance and extreme precipitation frequency are approximately linearly related to the difference between the mean and critical PW values. Thus observed precipitation statistics could be used to directly constrain model microphysical parameters as this study demonstrates using radar observations from DYNAMO field campaign.

58 GEOSCIENCES↗
DOE OSTI2017

Constraining the Magmatic System at Mount St. Helens (2004-2008) Using Bayesian Inversion With Physics-Based Models Including Gas Escape and Crystallization

Physics-based models of volcanic eruptions track conduit processes as functions of depth and time. When used in inversions, these models permit integration of diverse geological and geophysical data sets to constrain important parameters of magmatic systems. We develop a 1-D steady state conduit model for effusive eruptions including equilibrium crystallization and gas transport through the conduit and compare with the quasi-steady dome growth phase of Mount St. Helens in 2005. Viscosity increase resulting from pressure-dependent crystallization leads to a natural transition from viscous flow to frictional sliding on the conduit margin. Erupted mass flux depends strongly on wall rock and magma permeabilities due to their impact on magma density. Including both lateral and vertical gas transport reveals competing effects that produce nonmonotonic behavior in the mass flux when increasing magma permeability. Using this physics-based model in a Bayesian inversion, we link data sets from Mount St. Helens such as extrusion flux and earthquake depths with petrological data to estimate unknown model parameters, including magma chamber pressure and water content, magma permeability constants, conduit radius, and friction along the conduit walls. Even with this relatively simple model and limited data, we obtain improved constraints on important model parameters. We find that the magma chamber had low (<5 wt %) total volatiles and that the magma permeability scale is well constrained at ~10 –11.4 m 2 to reproduce observed dome rock porosities. Here, compared with previous results, higher magma overpressure and lower wall friction are required to compensate for increased viscous resistance while keeping extrusion rate at the observed value.

58 GEOSCIENCES↗
DOE OSTI2023

Controlled In Situ Foaming for Mechanical Responsiveness of Architected Foams

Addition of chemical blowing agents to polysiloxane resins produces foams with closed–cell morphology. Combining this chemistry with the 3D–printing technique direct ink writing (DIW) permits the creation of architected foams with controllable, hierarchical tiers of porosity. Here, using a two–component foaming ink, the extent of foaming can be controlled by incorporating an active mixing printhead as part of the fabrication process. Changes in the mixing speed allows for in situ control of the foaming reaction where the mixing speed is directly correlated with the resulting foaming that occurs upon extrusion. These architected foams display tunable mechanical responses, porosities, and open–to–closed cell ratios. While chemically blown polysiloxane foam is a well–established material, utilizing DIW as fabrication technique presents a novel approach for creating tailored, architected foams that require minimal post–processing.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Computational Chemistry-Guided Design of Selective Chemoresponsive Liquid Crystals Using Pyridine and Pyrimidine Functional Groups

Computational chemistry-guided designs of chemoresponsive liquid crystals (LCs) with pyridine or pyrimidine groups that bind to metal-cation-functionalized surfaces to provide improved selective responses to targeted vapor species (dimethylmethylphosphonate (DMMP)) over nontargeted species (water) are reported. The LC designs against experiments are tested by synthesizing 4-(4-pentyl-phenyl)-pyridine and 5-(4-pentyl-phenyl)-pyrimidine and quantifying LC responses to DMMP and water. Consistent with the computations, pyridine-containing LCs bind to metal-cation-functionalized surfaces too strongly to permit a response to either DMMP or water whereas pyrimidine-containing LCs undergo a surface-driven orientational transition in response to DMMP without interference from water. The computation predictions are not strongly dependent on assumptions regarding the degree of coordination of the metal ions but are limited in their ability to predict LC responses when using cations with mostly empty d orbitals. Overall, this work identifies a promising new class of chemoresponsive LCs based on pyrimidine that exhibits enhanced tolerance to water, a result that is important because water is a ubiquitous and particularly challenging chemical interferent in chemical sensing strategies based on LCs. The work also provides further evidence of the transformative utility of computational chemistry methods to design LC materials that exhibit selective orientational responses in specific chemical environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Synergistic Effect of Graphene Oxide for Impeding the Dendritic Plating of Li

Dendritic growth of lithium (Li) has severely impeded the practical application of Li-metal batteries. Herein, a 3D conformal graphene oxide nanosheet (GOn) coating, confined into the woven structure of a glass fiber separator, is reported, which permits facile transport of Li-ions thought its structure, meanwhile regulating the Li deposition. Electrochemical measurements illustrate a remarkably enhanced cycle life and stability of the Li-metal anode, which is explained by various microscopy and modeling results. Utilizing scanning electron microscopy, focused ion beam, and optical imaging, the formation of an uniform Li film on the electrode surface in the case of GO-modified samples is revealed. Ab initio molecular dynamics (AIMD) simulations suggest that Li-ions initially get adsorbed to the lithiophilic GOn and then diffuse through defect sites. This delayed Li transfer eliminates the “tip effect” leading to a more homogeneous Li nucleation. Meanwhile, C-C bonds rupture observed in the GO during AIMD simulations creates more pathways for faster Li-ions transport. In addition, phase-field modeling demonstrates that mechanically rigid GOn coating with proper defect size (smaller than 25 nm) can physically block the anisotropic growth of Li. This new understanding is a significant step toward the employment of 2D materials for regulating the Li deposition

25 ENERGY STORAGE↗
DOE OSTI2021

Rare-Earth Permanent Magnet SmCo 5 for Chiral Interfacial Spin-Orbitronics

Interfacially asymmetric magnetic multilayers made of heavy metal/ferromagnet have attracted considerable attention in the spintronics community for accommodating spin-orbit torques (SOTs) and meanwhile for hosting chiral spin textures. In these multilayers, the accompanied interfacial Dzyaloshinskii–Moriya interaction (iDMI) permits the formation of Néel-type spin textures. While significant progresses have been made in Co, CoFeB, Co 2 FeAl, CoFeGd based multilayers, it would be intriguing to identify new magnetic multilayers that could enable spin-torque controllability and meanwhile host nanoscale skyrmions. In this report, first, thin films made of permanent magnet SmCo 5 with perpendicular magnetic anisotropy are synthesized, in which the deterministic SOT switching, enabled by the spin Hall effect, in Pt/SmCo 5 /Ta trilayer is demonstrated. Further, the stabilization of room-temperature skyrmions with diameters ≈100 nm in [Pt/SmCo 5 /Ta] 15 , together with a skyrmionium-like spin texture in [Pt/SmCo 5 /Ir] 15 multilayers is shown. Based on the material specific parameters, micromagnetic simulations are also carried out. The results confirm the presence of chiral spin textures in this new material family. Through interfacial engineering, the results thus demonstrate that rare earth permanent magnets could be a new platform for studying interfacial chiral spintronics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Direct Imaging of Antiferromagnet-Ferromagnet Phase Transition in van der Waals Antiferromagnet CrSBr

The advent of van der Waals (vdW) ferromagnetic (FM) and antiferromagnetic (AFM) materials offers unprecedented opportunities for spintronics and magneto-optic devices. Combining magnetic Kerr microscopy and density functional theory calculations, the AFM-FM transition is investigated and a surprising abnormal magneto-optic anisotropy in vdW CrSBr associated with different magnetic phases (FM, AFM, or paramagnetic state) is discovered. This unique magneto-optic property leads to different anisotropic optical reflectivity from different magnetic states, permitting direct imaging of the AFM Néel vector orientation and the dynamic process of the AFM-FM transition within a magnetic field. Using Kerr microscopy, not only the domain nucleation and propagation process is imaged but also the intermediate spin-flop state in the AFM-FM transition is identified. In conclusion, the unique magneto-optic property and clear identification of the dynamics process of the AFM-FM phase transition in CrSBr demonstrate the promise of vdW magnetic materials for future spintronic technology.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Facile Fabrication of Large‐Area Atomically Thin Membranes by Direct Synthesis of Graphene with Nanoscale Porosity

Abstract Direct synthesis of graphene with well‐defined nanoscale pores over large areas can transform the fabrication of nanoporous atomically thin membranes (NATMs) and greatly enhance their potential for practical applications. However, scalable bottom‐up synthesis of continuous sheets of nanoporous graphene that maintain integrity over large areas has not been demonstrated. Here, it is shown that a simple reduction in temperature during chemical vapor deposition (CVD) on Cu induces in‐situ formation of nanoscale defects (≤2–3 nm) in the graphene lattice, enabling direct and scalable synthesis of nanoporous monolayer graphene. By solution‐casting of hierarchically porous polyether sulfone supports on the as‐grown nanoporous CVD graphene, large‐area (>5 cm 2 ) NATMs for dialysis applications are demonstrated. The synthesized NATMs show size‐selective diffusive transport and effective separation of small molecules and salts from a model protein, with ≈2–100× increase in permeance along with selectivity better than or comparable to state‐of‐the‐art commercially available polymeric dialysis membranes. The membranes constitute the largest fully functional NATMs fabricated via bottom‐up nanopore formation, and can be easily scaled up to larger sizes permitted by CVD synthesis. The results highlight synergistic benefits in blending traditional membrane casting with bottom‐up pore creation during graphene CVD for advancing NATMs toward practical applications.

Kidambi, Piran R.↗
DOE OSTI2019

In Situ Back‐Contact Passivation Improves Photovoltage and Fill Factor in Perovskite Solar Cells

Abstract Organic–inorganic hybrid perovskite solar cells (PSCs) have seen a rapid rise in power conversion efficiencies in recent years; however, they still suffer from interfacial recombination and charge extraction losses at interfaces between the perovskite absorber and the charge–transport layers. Here, in situ back‐contact passivation (BCP) that reduces interfacial and extraction losses between the perovskite absorber and the hole transport layer (HTL) is reported. A thin layer of nondoped semiconducting polymer at the perovskite/HTL interface is introduced and it is shown that the use of the semiconductor polymer permits—in contrast with previously studied insulator‐based passivants—the use of a relatively thick passivating layer. It is shown that a flat‐band alignment between the perovskite and polymer passivation layers achieves a high photovoltage and fill factor: the resultant BCP enables a photovoltage of 1.15 V and a fill factor of 83% in 1.53 eV bandgap PSCs, leading to an efficiency of 21.6% in planar solar cells.

Tan, Furui↗
DOE OSTI2022

Charge Transport in Twisted Organic Semiconductor Crystals of Modulated Pitch

Many molecular crystals (approximately one third) grow as twisted, helicoidal ribbons from the melt, and this preponderance is even higher in restricted classes of materials, for instance, charge-transfer complexes. Previously, twisted crystallites of such complexes present an increase in carrier mobilities. In this paper, the effect of twisting on charge mobility is better analyzed for a monocomponent organic semiconductor, 2,5-bis(3-dodecyl-2-thienyl)-thiazolo[5,4-d]thiazole (BDT), that forms twisted crystals with varied helicoidal pitches and makes possible a correlation of twist strength with carrier mobility. Films are analyzed by X-ray scattering and Mueller matrix polarimetry to characterize the microscale organization of the polycrystalline ensembles. Carrier mobilities of organic field-effect transistors are five times higher when the crystals are grown with the smallest pitches (most twisted), compared to those with the largest pitches, along the fiber elongation direction. A tenfold increase is observed along the perpendicular direction. Simulation of electrical potential based on scanning electron microscopy images and density functional theory suggests that the twisting-enhanced mobility is mainly controlled by the fiber organization in the film. A greater number of tightly packed twisted fibers separated by numerous smaller gaps permit better charge transport over the film surface compared to fewer big crystallites separated by larger gaps.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Defect‐Free Nanowelding of Bilayer SnSe Nanoplates

Nanowelding is a bottom‐up technique to create custom‐designed nanostructures and devices beyond the precision of lithographic methods. Here, a new technique is reported based on anisotropic lubricity at the van der Waals interface between monolayer and bilayer SnSe nanoplates and a graphene substrate to achieve precise control of the crystal orientation and the interface during the welding process. As‐grown SnSe monolayer and bilayer nanoplates are commensurate with graphene's armchair direction but lack commensuration along graphene's zigzag direction, resulting in a reduced friction along that direction and a rail‐like, 1D movement that permits joining nanoplates with high precision. This way, molecular beam epitaxially grown SnSe nanoplates of lateral sizes 30–100 nm are manipulated by the tip of a scanning tunneling microscope at room temperature. In situ annealing is applied afterward to weld contacting nanoplates without atomic defects at the interface. This technique can be generalized to any van der Waals interfaces with anisotropic lubricity and is highly promising for the construction of complex quantum devices, such as field effect transistors, quantum interference devices, lateral tunneling junctions, and solid‐state qubits.

2D ferroelectrics↗
DOE OSTI2020

Surface Modification of a MXene by an Aminosilane Coupling Agent

MXenes, two–dimensional (2D) transition metal carbides and/or nitrides, possess surface termination groups such as hydroxyl, oxygen, and fluorine, which are available for surface functionalization. Their surface chemistry is critical in many applications. This article reports amine functionalization of Ti 3 C 2 T x MXene surface with [3–(2–aminoethylamino)–propyl]trimethoxysilane (AEAPTMS). Characterization techniques such as X–ray photoelectron spectroscopy verify the success of the surface functionalization and confirm that the silane coupling agent bonds to Ti 3 C 2 T x surface both physically and chemically. The functionalization changes the MXene surface charge from –35 to +25 mV at neutral pH, which allows for in situ preparation of self–assembled films. Further, surface charge measurements of the functionalized MXene at different pH values show that the functionalized MXene has an isoelectric point at a pH around 10.7, and the highest reported positive surface charge of +62 mV at a pH of 2.58. Furthermore, the existence of a mixture of different orientations of AEAPTMS and the simultaneous presence of protonated and free amine groups on the surface of Ti 3 C 2 T x are demonstrated. As a result, the availability of free amine groups on the surface potentially permits the fabrication of crosslinked electrically conductive MXene/epoxy composites, dye adsorbents, high–performance membranes, and drug carriers. Surface modifications of this type are applicable to many other MXenes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Unraveling the Cooperative Activity of Hydrophilicity, Conductivity, and Interfacial Active Sites in Alginate‐CNT‐Cuo Self‐Standing Electrodes with Benchmark‐Close Activity for Alkaline Water Splitting

Designing electrocatalysts that excel in hydrogen and oxygen electrochemistry is crucial for sustainable hydrogen generation through electrochemical water splitting. This study presents a novel tricomponent catalyst composed of an alginate hydrogel (AL) infused with single-walled carbon nanotubes (CNTs) and copper oxide (CuO) nanoparticles. The catalyst exhibits benchmark-close bifunctional activity toward hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) under alkaline conditions. The aerophobic nature of the AL-gel facilitates superior bubble release from the electrode, while the inclusion of CNTs mitigates charge transfer resistance. Moreover, heterojunctions of CuO and CNTs create unique interfacial active sites, culminating in high electrocatalytic water-splitting activity. The structural rigidity of the composite permits its use as self-standing electrodes (SSE) without using substrates or binders, enabling a direct evaluation of its activity. The composite electrode demonstrates exceptional electrocatalytic HER activity in an alkaline solution, with onset potentials of 93 mV and moderate OER activity with an onset of 155 mV. Furthermore, a water electrolysis cell featuring the bifunctional SSE exhibits an open circuit voltage of 1.85 V at 100 mA.cm −2 , and only 8% efficiency loss after 100 h marking this a significant stride in developing self-standing nonprecious electrocatalysts with impressive catalytic performance.

36 MATERIALS SCIENCE↗