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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Influence of the Graft Length on Nanocomposite Structure and Interfacial Dynamics

Both the dispersion state of nanoparticles (NPs) within polymer nanocomposites (PNCs) and the dynamical state of the polymer altered by the presence of the NP/polymer interfaces have a strong impact on the macroscopic properties of PNCs. In particular, mechanical properties are strongly affected by percolation of hard phases, which may be NP networks, dynamically modified polymer regions, or combinations of both. In this article, the impact on dispersion and dynamics of surface modification of the NPs by short monomethoxysilanes with eight carbons in the alkyl part (C 8 ) is studied. As a function of grafting density and particle content, polymer dynamics is followed by broadband dielectric spectroscopy and analyzed by an interfacial layer model, whereas the particle dispersion is investigated by small-angle X-ray scattering and analyzed by reverse Monte Carlo simulations. NP dispersions are found to be destabilized only at the highest grafting. The interfacial layer formalism allows the clear identification of the volume fraction of interfacial polymer, with its characteristic time. The strongest dynamical slow-down in the polymer is found for unmodified NPs, while grafting weakens this effect progressively. The combination of all three techniques enables a unique measurement of the true thickness of the interfacial layer, which is ca. 5 nm. Finally, the comparison between longer (C 18 ) and shorter (C 8 ) grafts provides unprecedented insight into the efficacy and tunability of surface modification. It is shown that C 8 -grafting allows for a more progressive tuning, which goes beyond a pure mass effect.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Selectivity mechanisms of ion intercalation in Prussian blue analogs

Prussian blue analogs (PBAs) are a family of materials with facile, reversible, and selective ion transport capability for various ions via electrochemical intercalation, owing to their vacancy structure. The large tunable compositional space of PBAs allows for manipulation of intercalation behavior and selectivity by controlling structural vacancy level through choice of transition metal centers and modifications to the synthesis process. However, a lack of understanding of the mechanisms of ion selectivity hinders the material’s design process. Here, for this work, we investigated the origins of ion selectivity using a model PBA, copper hexacyanoferrate, and focused on eight technologically and biologically prominent ions, for which we determined a sequence of selectivity: Rb + > K + > Na + > Ba 2+ > Sr 2+ ≈ Ca 2+ > Mg 2+ > Li + . We provide electrochemical, structural, and redox evidence of strong correlation between the ion identity, the dominant charge-compensating redox, and preferred occupancy site. Specifically, using synchrotron anomalous X-ray diffraction (AXRD), we reveal that monovalent ions exhibit significant association with the corner sites of the unit cell and iron redox, whereas divalent ions display affinity toward the center site with higher ratios of copper redox. Informed by selectivity results, we applied CuHCFe to Li purification and achieved 99.9% purity. Our findings demonstrate an approach to elucidating ion intercalation behavior in order to distinguish and manipulate material properties to optimize separation performance.

Prussian blue analog↗
DOE OSTI2023

Controllable topological insulator phases in litharge-phase InBi monolayer

Despite recent advances of layered square-net topological material models that possess ideal semimetallic electronic structures and promising potential in material applications, the identification of experimentally accessible two-dimensional square-net materials with related topological properties has proven challenging. Due to the highly tunable physical and topological properties of III-V semiconductors, we revisit the class of III-V materials and observe that the litharge-phase InBi is a layered square-net material and can be exfoliated into the InBi monolayer. We present a comprehensive first-principles study of the energy landscape of the InBi monolayer. We identify a paraelastic phase and three ferroelastic phases and study their topological properties. Specifically, we show that the paraelastic InBi monolayer is a trivial insulator due to the orbital-ordering-induced band inversion occurring between states with the same parity. Substituting one Bi atom per cell with another V-group element (N, P, As) or applying an electric field that breaks the inversion symmetry and changes the orbital onsite energy, the paraelastic InBi monolayer can be driven into the topological insulator phase. Furthermore, one of the ferroelastic phases of pure InBi, which can be obtained by gently straining the paraelastic phase, also possesses such topological insulating properties. Furthermore, these results provide several experimentally accessible routes to tune the nontrivial topology in the InBi monolayer, including creating heterostructures with piezoelectric or ferroelectric substrates and applying mechanical strain, making the InBi monolayer an ideal platform to study the interplay of reduced dimensionality, square-net chemical bonding networks, and band topology.

2-dimensional systems↗
DOE OSTI2024

Dynamic control and quantification of active sites on ceria for CO activation and hydrogenation

Ceria (CeO 2 ) is a widely used oxide catalyst, yet the nature of its active sites remains elusive. This study combines model and powder catalyst studies to elucidate the structure-activity relationships in ceria-catalyzed CO activation and hydrogenation. Well-defined ceria clusters are synthesized on planar CeO 2 (111) and exhibit dynamic and tunable ranges of Ce coordination numbers, which enhance their interaction with CO. Reduced ceria clusters (e.g., Ce 3 O 3 ) bind CO strongly and facilitate its dissociation, while near-stoichiometric clusters (e.g., Ce 3 O 7 ) adsorb CO weakly and promote oxidation via carbonate formation. Unlike planar ceria surfaces, supported ceria clusters exhibit dynamic properties and enhanced catalytic activity, that mimic those of powder ceria catalysts. Insight from model studies provide a method to quantify active sites on powder ceria and guide further optimization of ceria catalysts for syngas conversion. This work marks a leap toward model-guided catalyst design and highlights the importance of site-specific catalysis.

03 NATURAL GAS↗
DOE OSTI2023

Tunable quantum anomalous Hall effects in ferromagnetic van der Waals heterostructures

ABSTRACT The quantum anomalous Hall effect (QAHE) has unique advantages in topotronic applications, but it is still challenging to realize the QAHE with tunable magnetic and topological properties for building functional devices. Through systematic first-principles calculations, we predict that the in-plane magnetization induced QAHE with Chern numbers C = ±1 and the out-of-plane magnetization induced QAHE with high Chern numbers C = ±3 can be realized in a single material candidate, which is composed of van der Waals (vdW) coupled Bi and MnBi2Te4 monolayers. The switching between different phases of QAHE can be controlled in multiple ways, such as applying strain or (weak) magnetic field or twisting the vdW materials. The prediction of an experimentally available material system hosting robust, highly tunable QAHE will stimulate great research interest in the field. Our work opens a new avenue for the realization of tunable QAHE and provides a practical material platform for the development of topological electronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Controlling magnetic exchange and anisotropy by nonmagnetic ligand substitution in layered 𝑀⁢P⁢𝑋 3 (𝑀 = Ni, Mn; 𝑋 = S, Se)

Recent discoveries in two-dimensional magnetism have intensified the investigation of van der Waals magnetic materials and further improved our ability to tune their magnetic properties. Tunable magnetism has been widely studied in antiferromagnetic metal thiophosphates 𝑀⁢P⁢𝑋 3 . Substitution of metal ions 𝑀 has been adopted as an important technique to engineer the magnetism in 𝑀⁢P⁢𝑋 3 . In this work, we have studied the previously unexplored chalcogen 𝑋 substitutions in 𝑀⁢P⁢𝑋 3 (𝑀 = Mn/Ni; 𝑋 = S/Se). We synthesized the single crystals of MnP⁢S 3−𝑥 ⁢Se 𝑥 (0 ≤ 𝑥 ≤ 3) and NiP⁢S 3−𝑥 ⁢Se 𝑥 (0 ≤ 𝑥 ≤ 1.3) and investigated the systematic evolution of the magnetism with varying 𝑥. Our study reveals the effective tuning of magnetic interactions and anisotropies in both MnPS 3 and NiPS 3 upon Se substitution. Such efficient engineering of the magnetism provides a suitable platform to understand the low-dimensional magnetism and develop future magnetic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Synthesis of PbS/CdS/Cu 2-x S core/shell/shell quantum dots for rapid NIR emission.

Nanoscale semiconductors, known as quantum dots (QDs), possess unique size-tunable optical and electrical properties. With continued research into quantum information storage and quantum communication, the need for near-infrared single photon emitters and absorbers has gained prominence. Lead sulfide QDs have only recently been explored as a reliable near-infrared single photon emitters with the addition of a protective cadmium sulfide shell. Despite the increased air and room temperature stability of these QDs, long photon emission times have limited widespread application. This work examines the enhanced photon emission due to the Purcell effect provided by the layering of copper sulfide. In particle, this work synthesized lead sulfide cores in the 10 nm range, successfully layered cadmium sulfide through cation exchange, and attempted the cation exchange of copper sulfide, as identified with near-infrared absorbance spectra, transmission electron microscopy, and photoluminescence spectra.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Insights into Waterflooding in Hydrocarbon-Bearing Nanochannels of Varying Cross Sections from Mesoscopic Multiphase Flow Simulations

Waterflooding is one of the geotechnique used to recover fuel sources from nanoporous geological formations. The scientific understanding of the process that involves the multiphase flow of nanoconfined fluids, however, has lagged, mainly due to the complex nanopore geometries and chemical compositions. To enable benchmarked flow of nanoconfined fluids, the architected geomaterials, such as synthesized mesoporous silica with tunable pore shapes and surface chemical properties, are used for designing and conducting experiments and simulations. This work uses a modified many-body dissipative particle dynamics (mDPD) model with accurately calibrated parameters to perform parametric flow simulations for studying the influences of waterflooding driven power, pore shape, surface roughness, and surface wettability on the multiphase flow in heptane-saturated silica nanochannels. Remarkably, up to 80\% reduction in the effective permeability is found for water-driven heptane flow in a baseline 4.5 nm-wide slit channel, when compared with the Hagen–Poiseuille equation. In the 4.5 nm-wide channels with architected surface roughness, the flow rate is found either higher or lower than the baseline case, depending on the shape and size of cross-sections. High wettability of the solid surface to water is essential for achieving high recovery of heptane, regardless of surface roughness. When the solid surface is less wetting or non-wetting to water, the existence of an optimal waterflooding driven power is found to allow for the highest possible recovery. A detailed analysis on the evolution of the transient water-heptane interface in those nanochannels is presented to elucidate the underlying mechanisms that impact or dictate the multiphase flow behaviors.

58 GEOSCIENCES↗
DOE OSTI2021

Efimov-like states and quantum funneling effects on synthetic hyperbolic surfaces

Engineering lattice models with tailored inter-site tunnelings and onsite energies could synthesize essentially arbitrary Riemannian surfaces with highly tunable local curvatures. Here, we point out that discrete synthetic Poincaré half-planes and Poincaré disks, which are created by lattices in flat planes, support infinitely degenerate eigenstates for any nonzero eigenenergies. Such Efimov-like states exhibit a discrete scaling symmetry and imply an unprecedented apparatus for studying quantum anomaly using hyperbolic surfaces. Furthermore, all eigenstates are exponentially localized in the hyperbolic coordinates, signifying the first example of quantum funneling effects in Hermitian systems. As such, any initial wave packet travels towards the edge of the Poincaré half-plane or its equivalent on the Poincaré disk, delivering an efficient scheme to harvest light and atoms in two dimensions. Furthermore, our findings unfold the intriguing properties of hyperbolic spaces and suggest that Efimov states may be regarded as a projection from a curved space with an extra dimension.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Thomson scattering on the large plasma device

We have developed a non-collective Thomson scattering diagnostic for measurements of electron density and temperature on the Large Plasma Device. A triple grating spectrometer with a tunable notch filter is used to discriminate the faint scattering signal from the stray light. In this paper, we describe the diagnostic and its calibration via Raman scattering and present the first measurements performed with the fully commissioned system. Depending on the discharge conditions, the measured densities and temperatures range from 4.0 × 10 12 to 2.8 × 10 13 cm -3 and from 1.2 to 6.8 eV, respectively. The variation of the measurement error with plasma parameters and discharges averaged is also discussed.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Tunable phononic bandgap materials designed via topology optimization

Topology optimization is used to design phononic bandgap materials that are tunable by mechanical deformation. A periodic media is considered, which due to the assumption of length scale separation, allows the dispersion relations to be obtained by analyzing a single unit cell subjected to Floquet–Bloch boundary conditions. A finite macroscopic deformation is applied to the unit cell to affect its geometry and hence dispersion. We tune the dispersion–deformation relation to our liking by solving a topology optimization problem using nonlinear programming. The adjoint method is employed to compute the sensitivities, and the non-differentiability of degenerate eigenvalues is avoided using symmetric polynomials. Several tunable phononic crystal designs are presented. Also, a verification analysis is performed, wherein the optimized design is interpreted and analyzed using a conforming finite element mesh.

42 ENGINEERING↗
DOE OSTI2026

Tailored polyMOFs for ion transport in lithium-based battery electrolyte

Owing to their low flammability, solid-state and quasi-solid-state electrolytes are safer alternatives to liquid organic electrolytes for energy storage applications. Metal–organic frameworks (MOFs), with facile functional tunability, long-range order, and rich host–guest interactions, have been implemented as electrolyte materials in a wide range of energy storage applications. In this work, we investigate a class of MOFs called polyMOFs as quasi-solid-state electrolyte materials. Unlike MOF–polymer composites, which are physical mixtures of MOF particles and polymers, polyMOFs are composed of polymeric linkers and metal ion nodes that self-assembled into crystalline and porous framework materials. PolyMOFs thus marry the ionic transport properties of liquid electrolyte and polymers with the synthetic versatility and host–guest interactions of MOFs. We demonstrate that the functionality of the polymer backbone of the polyMOF linker can improve room-temperature ion transport in the material. The polyMOF based on poly(ethylene glycol) (PEG) exhibits greater ionic conductivity, lithium transference number, and lower activation energy than its polyethylene (PE) analog. Supported by solid-state 7 Li nuclear magnetic resonance spectroscopy, we propose these improvements are due to stronger coordination of Li + to oxide sites in PEG, allowing for dissociation of Li and its associated anion. DFT studies further reveal that the confined solvent molecule mediates Li + transport in PEG-functionalized UiO-66 via a metastable adsorption and hopping mechanism. This work lies at the interface of inorganic and polymer electrolytes, unveiling fundamental insights into the design of next-generation ion conductive materials for energy technologies.

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

Economic Extraction and Recovery of REEs and Production of Clean Value-Added Products from Low-Rank Coal Fly Ash

The University of North Dakota (UND) Energy & Environmental Research Center (EERC) teamed with Pacific Northwest National Laboratory (PNNL) , the North Dakota Industrial Commission Lignite Research Program, and commercial partners Basin Electric Power Cooperative, Great River Energy, and Southern Company to execute a Cooperative Agreement funded by the U.S. Department of Energy’s (DOE’s) National Energy Technology Laboratory (NETL) focused on identifying unique pathways and pretreatments to extract rare-earth elements (REEs) from low-rank coal (LRC) ash in a more economical and environmentally benign manner than current methods. The EERC drew upon the unique and deep knowledge of the team regarding LRC geochemistry, ash transformation mechanisms during combustion, and fly ash chemistry in the approach to understand the portioning of REEs in LRC ash. A comprehensive characterization effort was undertaken to fully establish the form, associations, and partitioning of the REEs and other elements/minerals of interest in fly ash, as well as the ash chemistry, mineralogy, and morphology. Using this information, the team tested methods of REE extraction to take advantage of the unique and advantageous properties of LRC ash. Multiple complementary approaches were evaluated that combined both novel and proven methods to develop an extractive process for REEs and other high-value metals from LRC ash that provide technological and economic progress on the current state of the art. Methodologies were also evaluated for the potential to synergistically remove toxic metals while extracting other high-value metals from the ash, generating a clean, safe ash material as a value-added product. This would eliminate waste and offer significant additional revenue potential. Based on laboratory-scale testing, an initial high-level technical and economic analysis to estimate operating expenses and product revenues to guide future phases of technology development was implemented. By focusing on minimizing process steps and consumptive use of extraction solutions, a tunable, economically viable process for REE extraction from LRC ash was developed. The tunable process has the ability to be adjusted to adapt to the differing ash chemical and physical properties that are characteristic of LRC ash. This is key to deployment as a commercial process. In demonstrating the process, the EERC was able to illustrate mixed REE concentration greater than the goal of 2 wt%. High-level economic analysis of the process with LRC ash of moderate REE levels demonstrated the potential of the process, but recovery of just the REEs was insufficient to cover operational costs. With the additional extraction of other high-value metals found in LRC ash, the process economics approach would break even, and it is anticipated that with process optimization, the developed process could potentially be economically sound. The same economic analysis performed utilizing LRC ash with high levels of REEs showed the recovery of the REEs alone would make the process economically viable even without further optimization.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

EBSD of Rough Native CuInGaSe2 Thin-Films

The polycrystalline Cu (In, Ga) Se2, or CIGS, based thin-film materials system has long been studied for use in photovoltaic technologies, where its bandgap tunability, mechanical flexibility, and relatively low production costs are all appealing. Nonetheless, significant defect populations, which serve to reduce efficiency, create performance instabilities, and increase concerns about long-term reliability, have hindered wide-scale adoption. Prior work, including application of a scanning probe based deep level trap spectroscopy (SP-DLTS) defect mapping technique and scanning transmission electron microscope (STEM) based electron energy loss spectroscopy (EELS), has shown that the most detrimental defects, with energy level near mid-gap (thus serving as a carrier recombination center), are most likely caused by CuIn/Ga antisites and tend to cluster at or around certain grain boundaries [1,2]. However, the exact nature of these particular boundaries — their structures, chemistries, or even the relative misorientation of their associated grains — and their relation to this defect clustering and/or its formation is yet unknown. As such, electron backscatter diffraction (EBSD) orientation mapping, directly correlated with defect-sensitive techniques like SP-DLTS and/or STEM-EELS, could prove critical for providing the final missing links toward understanding the mechanisms behind these defects. Indeed, recent studies using correlative electron beam induced current (EBIC) with EBSD have been able to identify boundaries, and their relative misorientations, that possess detrimental electronic properties [3]. However, because EBIC is unable to resolve the defect energy levels, many questions are left unanswered. Furthermore, this study, and others like it, employed focused ion beam (FIB) milling to flatten the natively-rough CIGS [3-5], which may run the risk of changing the nature of any near-surface defect structures.

14 SOLAR ENERGY↗
NASA NTRS2013

Granular Media-Based Tunable Passive Vibration Suppressor

and vibration suppression device is composed of statically compressed chains of spherical particles. The device superimposes a combination of dissipative damping and dispersive effects. The dissipative damping resulting from the elastic wave attenuation properties of the bulk material selected for the granular media is independent of particle geometry and periodicity, and can be accordingly designed based on the dissipative (or viscoelastic) properties of the material. For instance, a viscoelastic polymer might be selected where broadband damping is desired. In contrast, the dispersive effects result from the periodic arrangement and geometry of particles composing a linear granular chain. A uniform (monatomic) chain of statically compressed spherical particles will have a low-pass filter effect, with a cutoff frequency tunable as a function of particle mass, elastic modulus, Poisson fs ratio, radius, and static compression. Elastic waves with frequency content above this cutoff frequency will exhibit an exponential decay in amplitude as a function of propagation distance. System design targeting a specific application is conducted using a combination of theoretical, computational, and experimental techniques to appropriately select the particle radii, material (and thus elastic modulus and Poisson fs ratio), and static compression to satisfy estimated requirements derived for shock and/or vibration protection needs under particular operational conditions. The selection of a chain of polymer spheres with an elastic modulus .3 provided the appropriate dispersive filtering effect for that exercise; however, different operational scenarios may require the use of other polymers, metals, ceramics, or a combination thereof, configured as an array of spherical particles. The device is a linear array of spherical particles compressed in a container with a mechanism for attachment to the shock and/or vibration source, and a mechanism for attachment to the article requiring isolation (Figure 1). This configuration is referred to as a single-axis vibration suppressor. This invention also includes further designs for the integration of the single-axis vibration suppressor into a six-degree-of-freedom hexapod "Stewart"mounting configuration (Figure 2). By integrating each singleaxis vibration suppressor into a hexapod formation, a payload will be protected in all six degrees of freedom from shock and/or vibration. Additionally, to further enable the application of this device to multiple operational scenarios, particularly in the case of high loads, the vibration suppressor devices can be used in parallel in any array configuration.

Dillon, Robert P.↗
DOE OSTI2023

Uncertainty quantification for high explosive reactant and product equations of state

Equations of state (EOSs) are typically represented as physics-informed models with tunable parameters that are adjusted to replicate calibration data as closely as possible. Uncertainty quantification (UQ) allows for the development of an ensemble of EOS parameters that are consistent with the calibration data instead of a single EOS. In this work, we perform UQ for the reactant and product EOSs for a variety of high explosives (HEs). In doing so, we demonstrate a strategy for dealing with heterogeneous (both experimental and calculated) data. We also use a statistical distance metric to quantify the differences between the various HEs using the UQ results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Nanostructural and rheological transitions of pH-responsive supramolecular systems involving a zwitterionic amphiphile and a triamine

Supramolecular aqueous complexes of a synthesized zwitterionic surfactant, 2-(dimethyl(octadecyl)ammonio)acetate (stearyl betaine) and diethylenetriamine, have been found to display pH-tunable rheological properties without the need for a co-surfactant. For this supramolecular system, the dynamically changing interplay among the constituents is responsible for the rich phase behavior including hollow nanotubules, bilayers, and vesicles. A further hypothesis is that hollow nanotubular structure is highly desirable for achieving chain entanglement geometries with reduced mesh size. The rheological properties of the suspension were measured using a rotational rheometer. An analysis using zero-shear viscosities at various temperatures as well as differential scanning calorimetry(DSC) helped shed light on thermodynamic and phase transitions taking place. The morphology of the suspension was analyzed by using a combination of small angle x-ray scattering(SAXS) and atomic force microscopy(AFM). Large steady-shear viscosities (up to ~160 Pa.s) and viscoelastic behavior was observed in acidic conditions which diminished upon increasing the pH. A novel analysis consisting of measured thermodynamic quantities such as activation energy(E a ) and enthalpy of transition(ΔH T ) further allude to the rich pH-sensitive nanoarchitecture of the system. Rather than commonly observed wormlike micelles, hollow nanotubules, as long as 1.6 µm were observed at pH 4 which disintegrated to bilayer sheets and vesicles upon increasing pH. Finally, gaining a comprehensive understanding from all the results, a transition mechanism between different suspension architectures was proposed.

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

Monolayer CrCl 3 as an Ideal Test Bed for the Universality Classes of 2D Magnetism

The monolayer halides CrX 3 (X=Cl, Br, I) attract significant attention for realizing 2D magnets with genuine long-range order (LRO), challenging the Mermin-Wagner theorem. In this work, we show that monolayer CrCl 3 has the unique benefit of exhibiting tunable magnetic anisotropy upon applying a compressive strain. This opens the possibility to use CrCl 3 for producing and studying both ferromagnetic and antiferromagnetic 2D Ising-type LRO as well as the Berezinskii-Kosterlitz-Thouless (BKT) regime of 2D magnetism with quasi-LRO. Using state-of-the-art density functional theory, we explain how realistic compressive strain could be used to tune the monolayer's magnetic properties so that it could exhibit any of these phases. Building on large-scale quantum Monte Carlo simulations, we compute the phase diagram of strained CrCl 3 , as well as the magnon spectrum with spin-wave theory. Our results highlight the eminent suitability of monolayer CrCl 3 to achieve very high BKT transition temperatures, around 50 K, due to their singular dependence on the weak easy-plane anisotropy of the material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗