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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Seeding Advanced Treated Wastewater for Purposes of Direct Potable Reuse

Direct potable reuse (DPR) is a promising solution to address water scarcity. However, a better understanding of how introducing advanced treated water (ATW) affects microbial communities present in distribution systems is needed. Here, in this study, we measured changes to the microbial water quality in simulated distribution systems that were conditioned using treated, unimpaired surface water (SW) and then transitioned to ATW. In addition, we investigated whether adding a biological filtration step would seed the microbial community of the ATW and whether the influence would persist in the simulated distribution systems. We found that the bulk water in the ATW-fed distribution systems had lower cell counts and ATP concentrations and a distinct microbial community (based on 16S amplicon sequencing) compared to the SW-fed or the seeded ATW-fed systems. However, biofilm community composition and biomass remained consistent regardless of the feedwater. Increased microbial biomass and diversity were present in the seeded ATW, with several amplicon sequence variants identified as being introduced by the biological filter. Our results suggest that directly introducing ATW to distribution systems could disturb the existing microbial community. Preparing ATW for distribution via biological filtration may deliver more predictable and stable microbial water quality than introducing unseeded ATW.

16S↗
DOE OSTI2021

Multiscale Modeling of a Direct Nonoxidative Methane Dehydroaromatization Reactor with a Validated Model for Catalyst Deactivation

Due to the recent boom in shale gas production, aromatics production using direct nonoxidative methane dehydroaromatization (DHA) is being investigated extensively. However, due to rapid coke formation, catalysts in the nonoxidative methane DHA reactors get deactivated, which is one of the critical issues for the commercial success of the methane DHA process. In this paper, a model for catalyst deactivation is developed. Rate models for other DHA reactions are developed by considering the decrease in the catalyst activity with time. Due to the very fast coke formation rate on the fresh catalyst, there is coke formation immediately upon the introduction of the feed. Therefore, an algorithm is developed for estimation of the initial state of the reactor and the kinetic parameters by coupling an iterative direct substitution approach with an optimization approach. Transient experimental data from an in-house reactor are first reconciled and then used for developing the kinetic model including the coke formation model. Using the rate model, a dynamic, heterogeneous, multiscale reactor model with embedded heating is developed. Here, the model couples the catalyst pellet level model with a reactor level model. Impacts of temperature, L/D ratio, and scheduling of reactors on variability in conversion and yield with time are studied.

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

Direct Measurement of the Selective Microwave-Induced Heating of Agglomerates of Dipolar Molecules: The Origin of and Parameters Controlling a Microwave Specific Superheating Effect

Agglomerates of polar molecules in nonpolar solvents are selectively heated by microwave radiation. The magnitude of the selective heating was directly measured by using the temperature dependence of the intensities of the Stokes and anti-Stokes bands in the Raman spectra of p-nitroanisole (pNA) and mesitylene. Under dynamic heating conditions, a large apparent temperature difference (ΔT) of over 100 °C was observed between the polar pNA solute and the nonpolar mesitylene solvent. This represents the first direct measurement of the selective microwave heating process. The magnitude of the selective microwave heating was affected by the properties of the agglomerated pNA. As the concentration of the pNA increases, the magnitude of the selective heating of the pNA was observed to decrease. This is explained by the tendency of the pNA dipoles to orient in an antiparallel fashion in the aggregates as measured by the Kirkwood g value, which decreased with increasing concentration. This effect reduces the net dipole moment of the agglomerates, which decreases the microwave absorption. After the radiation was terminated, the effective temperature of the dipolar molecules returned slowly to that of the medium. The slow heat transfer was modeled successfully by treating the solutions as a biphasic solvent/solute system. Based on modeling and the fact that the agglomerate can be heated above the boiling temperature of the solvent, an insulating layer of solvent vapor is suggested to form around the heated agglomerate, slowing convective heat transfer out of the agglomerate. Furthermore, this is an effect unique to microwave heating.

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

Complex-Valued Intermolecular Coupling Enables Directional Exciton Transport in Excitonic Circuits

Molecular systems capable of directing the flow of excitons are key to the development and optimization of optoelectronic materials. The transport of excitons across multiple molecules is governed by an intermolecular electronic coupling network. In this article, we consider the effects of complex-valued intermolecular electronic coupling on exciton transport. Here, we present a molecular motif capable of generating complex-valued coupling under excitation with circularly polarized light. We use theoretical modeling and simulation to illustrate how complex coupling can be leveraged to drive the rotational flux of excitons in cyclic molecular networks and direct the exciton population in branched molecular networks.

chromophores↗
DOE OSTI2022

Discrete Orientations of Interfacial Waters Direct Crystallization of Mica-Binding Proteins

Understanding the basis of templated molecular assembly on a solid surface requires a fundamental comprehension of both short- and long-range aqueous response to the surface under a variety of solution conditions. Herein we provide a detailed picture of how the molecular-scale response to different mica surfaces yields distinct solvent orientations that produce quasi-static directional potentials onto which macromolecules can adsorb. We connect this directionality to observed (a)symmetric epitaxial alignment of designed proteins onto these surfaces, corroborate our findings with 3D atomic force microscopy experiments, and identify slight differences in surface structure as the origin of this effect. Furthermore, our work provides a detailed picture of the intrinsic electrolyte response in the vicinity of mineral interfaces, with clear predictions for experiment, and highlights the role of solvent on the predictive assembly of hierarchical materials on mineral surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Theoretical Perspective of Promoting Direct Methane-to-Methanol Conversion at Complex Metal Oxide–Metal Interfaces

Direct methane conversion to methanol has been considered as an effective and economic way to release greenhouse effects and current high demand on methanol in industry. However, the process has long been challenging due to lack of viable catalysts to compromise the activation of methane that typically occurs high temperatures and retaining of produced methanol that requires mild conditions. Here, this perspective demonstrates an effective strategy to promote direct methane to methanol conversion by engineering the active sites and chemical environments at complex metal oxide - copper oxide - copper interfaces. Such effort strongly depends on the extensive theoretical studies by combining density functional theory (DFT) calculations and kinetic Monte Carlo (KMC) simulations to provide in-depth understanding of reaction mechanism and active sites, which built the strong basis to enable the identification of design principles and advance the catalyst optimization for selective CH 4 -to-CH 3 OH conversion.

03 NATURAL GAS↗
DOE OSTI2020

Direct Correlation of Charge Carrier Transport to Local Crystal Quality in Lead Halide Perovskites

Although solution processing methods provide an attractive route toward development of low-cost functional materials, these accessible fabrication approaches can engender high concentrations of microscopic structural defects that are detrimental to performance. In lead halide perovskites, structural disorder derived from solution processing has been implicated as an important determiner of photophysical properties. However, a direct correlation between the functional properties of these materials and the local crystal structure in which non-equilibrium states evolve has remained elusive, in part because structural heterogeneities occur on length scales that defy conventional characterization techniques. To address this knowledge gap, in this work we have combined ultrafast pump–probe microscopy and electron backscattering diffraction to directly correlate charge carrier transport with the local diffraction pattern contrast, an indicator of crystal quality. Spatial correlation of these measurements strongly suggests that even on individual single crystal CsPbBr3 domains, microscopic variability in the crystal quality profoundly impacts the efficiency of charge carrier transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Direct Laser Writing Crystal Polymorphs of Organic Semiconductors for Phase Change Electronics

The many diverse polymorphic behaviors observed in organic electronic materials offer opportunities to modulate electronic properties through reversibly switching crystal structures. Here, we access the prolific polymorphism observed in two-dimensional quinoidal terthiophene via laser writing to locally heat and direct the phase transitions. We access a metastable polymorph IV through rapid cooling and observe distinct symmetry as well as packing through grazing incidence X-ray diffraction (GIXD). Using our open-source PolyChemPrint patterning platform, we direct laser heating to initiate the IV-I transition, switching the conductance by >2 orders of magnitude. Here, this is confirmed via a combination of GIXD and Raman spectroscopy. Finally, we demonstrate switching of transistor devices as well as discrete tuning of conductance via laser writing.

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

Directly Linking Low-Angle Grain Boundary Misorientation to Device Functionality for GaAs Grown on Flexible Metal Substrates

A new growth method to make highly oriented GaAs thin films on flexible metal substrates has been developed, enabling roll-to-roll manufacturing of flexible semiconductor devices. The grains are oriented in the <001> direction with <1 degree misorientations between them, and they have a comparable mobility to single-crystalline GaAs at high doping concentrations. At the moment, the role of low-angle grain boundaries (LAGBs) on device performance is unknown. A series of electron backscatter diffraction (EBSD) and cathodoluminesence (CL) studies reveal that increased doping concentrations decrease the grain size and increase the LAGB misorientation. Cross-sectional scanning transmission electron microscopy (STEM) reveals the complex dislocation structures within LAGBs. Most importantly, a correlative EBSD/electron beam-induced current (EBIC) experiment reveals that LAGBs are carrier recombination centers and that the magnitude of recombination is dependent on the degree of misorientation. The presented results directly link increased LAGB misorientation to degraded device performance, and therefore, strategies to reduce LAGB misorientations and densities would improve highly oriented semiconductor devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Fabrication of α-Fe 2 O 3 Nanoparticles/g-C 3 N 4 Direct Z-Scheme Heterojunction of Durable Photocatalytic Activity

The fabrication of a nanohybrid photocatalyst that combines α-Fe 2 O 3 nanoparticles with graphitic carbon nitride (g-C 3 N 4 ) is reported. The ensuing direct Z-scheme heterojunction greatly boosts the photocatalytic activity of the α-Fe 2 O 3 /g-C 3 N 4 nanohybrids. This results in organic dye degradation rates more than two times higher than its individual components, promoted by the efficient charge separation and transfer of the Z-scheme heterojunction mechanism of the nanohybrid photocatalyst. In addition, recyclability tests show an outstanding stability of the nanohybrids spanning five consecutive dye degradation experiments, during which the degradation rate is slightly improved. The origin of the improved photocatalytic performance of the nanohybrid lies in the intimate interaction between α-Fe 2 O 3 and g-C 3 N 4 afforded by the two-step fabrication process, which enables the direct and controlled growth of α-Fe 2 O 3 nanoparticles on g-C 3 N 4 . A first ultrasound impregnation step promotes the effective anchoring of stable Fe species via Fe–N and C–N/C–O bonding, while a second microwave phase conversion step induces the subsequent growth of α-Fe 2 O 3 nanoparticles on the g-C 3 N 4 sheets. Careful control of the FeCl 3 precursor concentration up to a threshold value of 0.25 M during impregnation enables complete control over their size and phase. This approach clearly highlights the benefits of microwave reactor systems in the fabrication of hematite-based Z-scheme photocatalytic, overcoming the limitations of conventional thermal treatment technology.

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

Directed Self-Assembly of the Organic Semiconductor C8-BTBT-C8 in Anodic Aluminum Oxide Nanopores

Controlling the self-assembly of organic semiconductors at the nanoscale is critical for advancing high-performance electronic and photonic devices, yet it remains challenging due to their intrinsic anisotropic crystallization and sensitivity to processing conditions. Here, in this study, we demonstrate that cylindrical nanoconfinement within anodic aluminum oxide membranes provides a versatile platform to precisely tune the molecular orientation and phase behavior of the prototypical organic semiconductor 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT-C8). Combining temperature-dependent high-resolution synchrotron X-ray scattering with optical birefringence measurements, we uncover that confinement geometries (pore diameters 25–180 nm) and surface chemistry govern the emergence of distinct smectic A textures, featuring molecular layers either parallel or perpendicular to the pore axis. The competition between axial and radial smectic layering is modulated by pore size, surface hydrophilicity, and thermal history, enabling reversible control over domain orientations and transitions between liquid crystalline and crystalline states. Notably, nanoconfinement stabilizes the smectic phase over an expanded temperature range compared to bulk, while inducing complex multidomain configurations owing to geometric constraints and anchoring conditions. Our results elucidate fundamental mechanisms by which anisotropic nanoscale confinement directs the self-organization of highly conjugated organic molecules, with implications for optimizing directional charge transport and anisotropic optical responses in organic–inorganic hybrid nanoarchitectures. This study establishes nanoconfinement as a powerful strategy to engineer morphology and functional properties in organic semiconducting materials with nanoscale precision.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Plasmon-Assisted Direct Interfacial Charge Transfer Enables Molecular Photodissociation on Metal Surfaces

Plasmonic photocatalysis is promising for driving reactions out of equilibrium, leading to enhanced rates and selectivity, but the energy and charge transfer mechanism at the interface remains to be explored. Here, we revisit visible-light plasmon-assisted photodissociation of dimethyl disulfide molecules (S–S bond cleavage) over single-crystalline silver and copper surfaces, using density functional theory calculations and the delta self-consistent field method. We investigate different excitation mechanisms and show that the direct intramolecular excitations, as suggested earlier to explain the experimental findings, cannot address the observed catalytic bond activation. Instead, the calculated excitations mediated by the metal Fermi level agree well with the threshold energy and maximum-yield energy in experiments and suggest that the reaction follows a direct interfacial charge transfer mechanism. Furthermore, we show that the excitation energy and the charge transfer can be modulated by introducing excess charges in the systems. Here, this study thus provides a fundamental understanding of interfacial charge transfer for driving plasmonic photocatalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Ionic Conductivity Enhancement of Polymer Electrolytes by Directed Crystallization

Here, we report that hot stretching of poly(ethylene oxide) (PEO)-based solid polymer electrolytes (SPEs) can lead to a preferred orientation of PEO crystalline lamellae, thereby reducing the tortuosity of the ion-conduction pathway along the thickness direction of the SPE film, causing improved ionic conductivity. The hot stretching method is implemented by stretching SPE films above the melting point of PEO in an inert environment followed by crystallization at room temperature while maintaining the applied strain. The effect of hot stretching on the crystalline orientation, crystallinity, morphology, and ion transport in PEO with two types of salts, lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and lithium triflate (LiCF3SO3), is investigated in detail. Wide-angle X-ray scattering (WAXS) and small-angle X-ray scattering (SAXS) show that the orientation of PEO crystalline lamellae induces the formation of a short ion-conduction pathway along the through-plane direction of the SPE films, leading to 1.4- to 3.5-fold enhancement in the through-plane ionic conductivity.

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

Direct Visualization of Current-Stimulated Oxygen Migration in YBa 2 Cu 3 O 7–δ Thin Films

The past years have witnessed major advancements in all-electrical doping control on cuprates. In the vast majority of cases, the tuning of charge carrier density has been achieved via electric field effect by means of either a ferroelectric polarization or using a dielectric or electrolyte gating. Unfortunately, these approaches are constrained to rather thin superconducting layers and require large electric fields in order to ensure sizable carrier modulations. In this work, we focus on the investigation of oxygen doping in an extended region through current-stimulated oxygen migration in YBa 2 Cu 3 O 7–δ superconducting bridges. The underlying methodology is rather simple and avoids sophisticated nanofabrication process steps and complex electronics. Here, a patterned multiterminal transport bridge configuration allows us to electrically assess the directional counterflow of oxygen atoms and vacancies. Importantly, the emerging propagating front of current-dependent doping δ is probed in situ by optical microscopy and scanning electron microscopy. The resulting imaging techniques, together with photoinduced conductivity and Raman scattering investigations, reveal an inhomogeneous oxygen vacancy distribution with a controllable propagation speed permitting us to estimate the oxygen diffusivity. These findings provide direct evidence that the microscopic mechanism at play in electrical doping of cuprates involves diffusion of oxygen atoms with the applied current. The resulting fine control of the oxygen content would permit a systematic study of complex phase diagrams and the design of electrically addressable devices.

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

Single-Step Direct Laser Writing of Multimetal Oxygen Evolution Catalysts from Liquid Precursors

We investigate a laser direct-write method to synthesize and deposit metastable, mixed transition metal oxides and evaluate their performance as oxygen evolution reaction catalysts. This laser processing method enabled the rapid synthesis of diverse heterogeneous alloy and oxide catalysts directly from cost-effective solution precursors, including catalysts with a high density of nanocrystalline metal alloy inclusions within an amorphous oxide matrix. The nanoscale heterogenous structures of the synthesized catalysts were consistent with reactive force-field Monte Carlo calculations. By evaluating the impact of varying transition metal oxide composition ratios, we created a stable Fe 0.63 Co 0.19 Ni 0.18 O x /C catalyst with a Tafel slope of 38.23 mV dec -1 and overpotential of 247 mV, a performance similar to that of IrO 2 . Synthesized Fe 0.63 Co 0.19 Ni 0.18 O x /C and Fe 0.14 Co 0.46 Ni 0.40 O x /C catalysts were experimentally compared in terms of catalytic performance and structural characteristics to determine that higher iron content and a less crystalline structure in the secondary matrix decreases the charge transfer resistance and thus is beneficial for electrocatalytic activity. Furthermore, this conclusion is supported by density-functional theory calculations showing distorted active sites in ternary metal catalysts are key for lowering overpotentials for the oxygen evolution reaction.

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

Direct Visualization and Manipulation of Tunable Quantum Well State in Semiconducting Nb 2 SiTe 4

We report quantum well states (QWSs) can form at the surface or interfaces of materials with confinement potential. They have broad applications in electronic and optical devices such as high mobility electron transistor, photodetector, and quantum well laser. The properties of the QWSs are usually the key factors for the performance of the devices. However, direct visualization and manipulation of such states are, in general, challenging. In this work, by using angle-resolved photoemission spectroscopy (ARPES) and scanning tunneling microscopy/spectroscopy (STM/STS), we directly probe the QWSs generated on the vacuum interface of a narrow band gap semiconductor Nb 2 SiTe 4 . Interestingly, the position and splitting of QWSs could be easily manipulated via potassium (K) dosage onto the sample surface. Our results suggest Nb 2 SiTe 4 to be an intriguing semiconductor system to study and engineer the QWSs, which has great potential in device applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Direct Observation of Ultrafast Defect-Bound and Free Exciton Dynamics in Defect-Engineered WS 2 Monolayers

Defects in two-dimensional transition metal dichalcogenides (TMDCs) broadly affect their optical and electronic properties. Directly capturing the ultrafast processes of exciton trapping and defect-bound exciton formation is crucial for understanding and advancing defect-mediated optoelectronics and quantum technologies. However, the weak transient optical absorption of defect-bound excitons has limited their experimental observation to date. Here, we report the direct observation of the ultrafast dynamics of defect-bound excitons in monolayer WS 2 crystals with a high density of monosulfur vacancies (V S ) and W-site defect complexes (S W V S ) resulting from synthesis by alkali metal halide-assisted chemical vapor deposition. The dynamics of excitons bound to these defects, along with their coherent interactions with free excitons, are elucidated using ultrafast optical spectroscopy. Using above band-edge photoexcitation, we find that both free and defect-bound excitons simultaneously form within 300 fs from hot carrier relaxation. The defect-bound excitons exhibit shorter lifetimes than free excitons, leading to a population difference of the corresponding excitonic states and free exciton trapping within a 1–100 ps window. Band-edge photoexcitation of free and defect-bound exciton states reveals ultrafast interconversion within ∼150 fs (comparable to our temporal resolution), indicating possible coherent coupling between these states. We further demonstrate efficient up-conversion of defect-bound excitons to free excitons with photon energies up to ∼300 meV below the free exciton resonance. In conclusion, these findings provide insights into the ultrafast dynamics of defect-bound excitons in TMDCs and their coupling with free excitons, which are relevant to defect-engineered optoelectronic, quantum photonic, and valleytronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Direct Demonstration of Topological Stability of Magnetic Skyrmions via Topology Manipulation

Topological protection precludes a continuous deformation between topologically inequivalent configurations in a continuum. Motivated by this concept, magnetic skyrmions, topologically nontrivial spin textures, are expected to exhibit topological stability, thereby offering a prospect as a nanometer-scale nonvolatile information carrier. In real materials, however, atomic spins are configured as not continuous but discrete distributions, which raises a fundamental question if the topological stability is indeed preserved for real magnetic skyrmions. Answering this question necessitates a direct comparison between topologically nontrivial and trivial spin textures, but the direct comparison in one sample under the same magnetic fields has been challenging. Here we report how to selectively achieve either a skyrmion state or a topologically trivial bubble state in a single specimen and thereby experimentally show how robust the skyrmion structure is in comparison with the bubbles. We demonstrate that topologically nontrivial magnetic skyrmions show longer lifetimes than trivial bubble structures, evidencing the topological stability in a real discrete system. Our work corroborates the physical importance of the topology in the magnetic materials, which has hitherto been suggested by mathematical arguments, providing an important step toward ever-dense and more-stable magnetic devices.

36 MATERIALS SCIENCE↗