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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Using Molecular Structure to Tune Intrachain and Interchain Charge Transport in Indacenodithiophene-Based Copolymers

Here, in this work, we compare two structurally near-amorphous rigid-rod polymers-poly(indacenodithiophene-co-benzothiadiazole), p(IDT-BT), and poly(indacenodithiophene-co-benzopyrollodione), p(IDT-BPD)-with orders of magnitude different mobilities to understand the effect charge carrier intrachain delocalization has on electronic transport. Quantum chemical calculations show that p(IDT-BPD) has a barrier to torsion that is significantly lower than that of p(IDT-BT) and is thus more likely to have reduced conjugation lengths. We utilize absorption and photoluminescence spectroscopy to characterize energetic disorder and show that p(IDT-BPD) has higher energetic disorder. Charge modulation spectroscopy (CMS) and model calculations are used to show that charge carriers are substantially delocalized in p(IDT-BT) and occupy near-uniform energetic environments. We find that mobility activated hopping barriers are similar in these two materials. Electronic structure calculations show that both intrachain and interchain couplings of monomer units are poor enough in p(IDT-BPD) that charge carriers collapse to single IDT units and transport via a through-space tunneling mechanism. This work highlights the remarkable charge transport properties of p(IDT-BT) by showing that high mobilities are achievable on device-relevant length scales with only 1D carrier delocalization.

36 MATERIALS SCIENCE↗
DOE OSTI2024

EV Forecasting-Based Model Predictive Control for Distribution System Congestion Mitigation

The uncoordinated charging of electric vehicles (EVs) in time and space brings congestion issues to the distribution network. This paper proposes an EV charging demand forecasting-based model predictive control (MPC) method for distribution system congestion management. To effectively forecast the time-series EV station charging demand, a hybrid forecasting model that integrates the long short-term memory network (LSTM) and Transformer is proposed. The Transformer-LSTM model is trained using a one-year real historical charging dataset of EV stations to forecast future charging demand in 15-minute intervals. This informs the MPC for distribution network congestion management and minimization of PV curtailment. Numerical results carried out on the modified IEEE 123-bus distribution system demonstrate that the proposed method can effectively resolve line congestion issues through EV smart charging and PV curtailment while outperforming other benchmarks.

ADVANCED PROPULSION SYSTEMS,SOLAR ENERGY↗
DOE OSTI2020

Evaporative Assembly: Dual-Scale Nanostructures via Evaporative Assembly (Adv. Mater. Interfaces 7/2020)

In article number 1901954, Sunita Srivastava, Surita R. Bhatia, and co-workers demonstrate that evaporative assembly of functionalized nanoparticles can yield striking dual-scale hierarchical structures. Regular microscale stripes of nanoparticle monolayers with hexagonal nanoscale order are obtained on physically and chemically homogeneous substrates through evaporation of a suspension of DNAfunctionalized nanoparticles with a charged shell. The stripe width, spacing and nanoparticle ordering can be controlled by varying nanoparticle concentration and can be described by a simple analytical model. The results indicate that the interplay between “stick-slip” motion of the droplet contact line and Coulombic and steric nanoparticle interactions control the formation of the observed structures. Finally, this work demonstrates a simple cost-effective mask-free method for fabricating nanostructured 2D materials and metasurfaces for applications ranging from energy conversion/storage to optoelectronics and nanophotonics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

In‐Plane Anisotropy in van der Waals NiTeSe Ternary Alloy

Abstract The anisotropic properties of materials profoundly influence their electronic, magnetic, optical, and mechanical behaviors and are critical for a wide range of applications. In this study, the anisotropic characteristics of Ni‐based van der Waals materials, specifically NiTe 2 and its alloy NiTeSe, utilizing a combination of comprehensive scanning tunneling microscopy (STM), angle‐resolved photoemission spectroscopy (ARPES), and density functional theory (DFT) calculations, are explored. Unlike 1T‐NiTe 2 , which exhibits trigonal in‐plane symmetry, the substitution of Te with Se in NiTe 2 (resulting in the NiTeSe alloy) induces a pronounced in‐plane anisotropy. This anisotropy is clear in the STM topographs, which reveal a distinct linear order of charge distribution. Corroborating these observations, ARPES measurements and DFT calculations reveal an anisotropic Fermi surface centered at the point, which is notably elongated along the k y direction, leading to directional variations in in‐plane carrier velocities. Consequently, the Fermi velocity is highest along the k x direction where the linear charge distribution aligns in real space and is lowest along the k y direction. These findings offer valuable insights into the tunability of anisotropic properties in ternary transition metal dichalcogenide systems, highlighting their potential applications in the development of anisotropic electronic and optoelectronic devices.

Chemistry↗
DOE OSTI2020

Selective-Area Remote Epitaxy of ZnO Microrods Using Multilayer–Monolayer-Patterned Graphene for Transferable and Flexible Device Fabrications

Here, selective-area remote epitaxy (SA-REpi) is demonstrated for fabricating mechanically releasable position-controlled ZnO microrod (MR) arrays from donor wafers in an arrayed form. Intaglio-patterned graphene, consisting of basal single-layer graphene (SLG) overlayered with multilayer graphene (MLG) patterned with perforated holes, is transferred onto a GaN/Al 2 O 3 wafer on which the hydrothermal synthesis is performed for growing ZnO MRs. The basal SLG area exposed through the MLG pattern yields ZnO MRs, whereas the MLG plateau inhibits the growth. The noncovalent remote epitaxial heterointerface enables the release of the MR overlayer in the arrayed form, and the original source wafer is refurbished for reproducibly repeating the SA-REpi. Density-functional theory calculations suggest that localized surface charge density is induced on the surface of SLG by the underlying GaN across ultrathin SLG, which possibly provides a driving force for precursor adatoms and the following remote epitaxy of ZnO. In contrast, the induction of the charge density redistribution does not clearly occur through MLG; so, that keeps the surface of MLG nearly charge-neutral. The diameter and spacing of ZnO MRs are controlled in a designed way by changing the pattern geometries. High-resolution scanning transmission electron microscopy reveals the remote heteroepitaxial relationship at an atomic level. The remote epitaxy is expected to provide an ideal platform to transfer the addressable spatial arrays of nano- or micro-architecture semiconductor components to arbitrary target surfaces directly after the growth without the assembly procedures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High permeability sub-nanometre sieve composite MoS 2 membranes

Two-dimensional membranes have gained enormous interest due to their potential to deliver precision filtration of species with performance that can challenge current desalination membrane platforms. Molybdenum disulfide (MoS 2 ) laminar membranes have recently demonstrated superior stability in aqueous environment to their extensively-studied analogs graphene-based membranes; however, challenges such as low ion rejection for high salinity water, low water flux, and low stability over time delay their potential adoption as a viable technology. Here, we report composite laminate multilayer MoS 2 membranes with stacked heterodimensional one- to two-layer-thick porous nanosheets and nanodisks. These membranes have a multimodal porous network structure with tunable surface charge, pore size, and interlayer spacing. In forward osmosis, our membranes reject more than 99% of salts at high salinities and, in reverse osmosis, small-molecule organic dyes and salts are efficiently filtered. Finally, our membranes stably operate for over a month, implying their potential for use in commercial water purification applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

First use of an InSb crystal for x-ray imaging spectroscopy of highly ionized tungsten in the Wendelstein 7-X stellarator

Advances in time and space resolved measurements of highly charged states of tungsten (W) through x-ray imaging spectroscopy have enabled investigation of impurity transport in the Wendelstein 7-X (W7-X) stellarator. The high-resolution x-ray imaging spectrometer (HR-XIS) system on W7-X utilizes the Bragg diffraction properties of a set of multiple crystals to measure a range of impurity emission lines within sections of the 1–7 Å wavelength range, including transitions of W. A new indium–antimonide crystal has been installed on the HR-XIS system to allow viewing of the 5.5–6.2 Å region focusing on emissions of W. Consequently, many bright W emission lines from W 40+ to W 47+ were observed in this wavelength range, both in plasmas with injected W and in those with only intrinsic W impurity sources, showing the high sensitivity of the diagnostic. Three W 46+ emissions correspond in wavelength and intensity with calculated photon emissivity coefficients and can be exploited for W transport and concentration applications in plasmas with T e ≳ 2.1 keV. Here, an estimate of the core W density behavior in two separate turbulence-reduced ‘high-performance’ (HP) discharges on W7-X is done using the 5.6893 Å W 46+ line. The n W behavior in HP scenarios can be explained by previous experimental results and neoclassical predictions.

XICS↗
DOE OSTI2023

Separability of the Dirac equation in the STU black hole spacetime: Pairwise-equal charge case study

We study the separability of the Dirac equation in the background of four dimensional charged rotating asymptotically flat black hole solution of supergravity and the low energy string theory known as STU black hole. In particular, we analyze in detail the separability conditions in the pairwise equal charge STU black hole space-time. While in the latter case the minimally coupled Dirac equation is not separable, the introduction of a specific torsion term ensures the separability. The source of the torsion is the Kalb-Ramond field, which is an integral part of string theory, but further aspects of its properties and coupling to fermionic fields remain to be studied. To derive the torsion, two different approaches are used in conformally related frames, showing that the torsion is not unique. The correspondingly modified Dirac equations in the Einstein and string frames are shown to be separable. Furthermore, the massless radial and angular wave equations are examined; they show close similarity with corresponding equations for the standard Kerr background. A generalization of the Teukolsky equation for the pairwise equal case is conjectured. We also briefly analyze a technically sophisticated radial equation in the massive case.

Dirac equation↗
DOE OSTI2023

Modeling Intercalation Chemistry with Multiredox Reactions by Sparse Lattice Models in Disordered Rocksalt Cathodes

Modern battery materials can contain many elements with substantial site disorder, and their configurational state has been shown to be critical for their performance. The intercalation voltage profile is a critical parameter to evaluate the performance of energy storage. The application of commonly used cluster expansion techniques to model the intercalation thermodynamics of such systems ab initio is challenged by the combinatorial increase in configurational degrees of freedom as the number of species grows. Such challenges necessitate the efficient generation of lattice models without overfitting and proper sampling of the configurational space under the requirement of charge balance in ionic systems. In this work, we introduce a combined approach that addresses these challenges by (1) constructing a robust cluster expansion Hamiltonian using the sparse regression technique, including -norm regularization and structural hierarchy; and (2) implementing semigrand-canonical Monte Carlo to sample charge-balanced ionic configurations using the table-exchange method and an ensemble average approach. These techniques are applied to a disordered rocksalt oxyfluoride (LMNOF) that is part of a family of promising earth-abundant cathode materials. The simulated voltage profile is found to be in good agreement with experimental data and particularly provides a clear demonstration of the and oxygen contributions to the redox potential as a function of content.

25 ENERGY STORAGE↗
DOE OSTI2025

Energy-efficient, Large-scale Molecular Dynamics Simulations via Hardware- and Algorithm-level Optimization

This work aims to develop a framework for energy-efficient computing that will enable molecular dynamics (MD) simulations of large-scale phenomena with atomic precision and simultaneously remove computational bottlenecks limiting the speed of MD simulations. We seek to implement such an approach through the development of surrogate models for the interatomic force calculation combined with the use of mixed numerical precision formats. For a model system of neutral atoms (only pairwise interactions), significant force calculation efficiency improvements were achieved, without detrimental effects on atomic structures or average energies, using single precision, by developing a surrogate model (deep neural network), and by quantizing this surrogate model. For a model system of charged atoms, the reciprocal-space calculation of electrostatic interactions was identified as the main bottleneck, and the development of a surrogate model should be pursued to achieve an estimated one-order-of-magnitude additional speedup.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

High-efficiency, high-fidelity charge initialization of shallow nitrogen-vacancy centers in diamond

Nitrogen-vacancy (N-𝑉) centers in diamond exhibit long spin-coherence times, optical initialization, and optical-spin readout under ambient conditions, making them excellent quantum sensors. However, the conventional scheme for charge-state initialization based on off-resonant green excitation results in significant state-preparation errors, typically around 30%. One method for improving charge-state initialization fidelity is to use multicolor excitation, which has been demonstrated to achieve a near-unity preparation fidelity for bulk N-𝑉 centers by using a few milliseconds of near-infrared (NIR) (5-mW) and green (10-μ⁢W) excitation. The translation of such schemes to N-𝑉 centers near the diamond surface with higher-efficiency optical pumping would enable new applications in nanoscale sensing. Here, we demonstrate a protocol for efficient charge initialization of shallow N-𝑉 centers between 5 nm and 15 nm from the diamond surface. By carefully studying the charge dynamics of shallow N-𝑉 centers, we identify a region of parameter space that allows for near-unity (95%) charge initialization within 300 μ⁢s of NIR (905-nm, 1-mW) and green (520-nm, 10-μ⁢W) excitation. The time to 90% charge initialization can be as fast as 10 μ⁢s for 4 mW of NIR and 39 μ⁢W of green illumination. This fast, efficient charge initialization protocol will especially benefit nanoscale sensing applications in which state-preparation errors currently prohibit scaling, such as measuring higher-order multipoint correlators.

infrared techniques↗
DOE OSTI2021

First Simultaneous Acceleration of Multiple Charge States of Heavy Ion Beams in a Large-Scale Superconducting Linear Accelerator

Experimental studies of the simultaneous acceleration of three-charge-state 129 Xe 49+,50+,51+ beam from 17 to 180 MeV/nucleon in a superconducting linear accelerator are presented. The beam parameters for each individual- and multiple-charge-state beam were measured and compared with the particle tracking simulations. Detailed measurements were performed to characterize the multiple-charge-state beam’s recombination after a second-order achromat and isopath 180° bending system. As a result of the recombination of three charge states in the six-dimensional phase space, the xenon beam intensity was increased by 2.5-fold compared to the single-charge-state beam. Lastly, the results presented in the Letter fully validate the possibility to produce and utilize high-quality multiple-charge-state heavy-ion beams in a large-scale superconducting linac to increase the available beam power on an isotope production target.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Capability Demonstration of a 3D CdZnTe Detector on a High-Altitude Balloon Flight

In collaboration between the University of Michigan and Los Alamos National Laboratory, a 3D position-sensing CdZnTe (CZT) detector prototype was built and integrated into a high-altitude balloon platform to evaluate its performance in a space-like mixed-radiation environment. The detector prototype, Orion Eagle, was designed to operate in near-vacuum environments without any temperature regulation. Orion Eagle was hand-launched from NASA’s Columbia Scientific Balloon Facility (CSBF) at Fort Sumner, NM on September 26, 2021, and successfully operated throughout a 9-hour flight, which reached 38.5 km in altitude. The flight met its objectives, successfully detecting atmospheric gamma rays and galactic cosmic rays, and raising the Technical Readiness Level from 4 to 6 for large-volume 3D CZT detector technology for space applications. Ionization tracks produced by charged particles create spatial signatures in the detector that are distinguishable from discrete gamma-ray interactions. Therefore, the 3D position-sensing capabilities using pixelated electrodes on a CZT detector can help enable discrimination of background charged particles from gamma-ray events without an anticoincidence shield. The potential for background rejection capability, ambient-temperature operation, gamma-ray coded-aperture and Compton imaging, and near High Purity Germanium (HPGe) energy resolution motivate the use of large-volume 3D CZT imaging spectrometers in future space missions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Do Impulsive Solar-Energetic-Electron (SEE) Events Drive High-Voltage Charging Events on the Nightside of the Moon?

When the Earth’s moon is in the supersonic solar wind, the darkside of the Moon and the lunar plasma wake can be very dangerous charging environments. In the absence of photoelectron emission (dark) and in the absence of cool plasma (wake), the emission or collection of charge to reduce electrical potentials is difficult. Unique extreme charging events may occur during impulsive solar-energetic-electron (SEE) events when the lunar wake is dominated by relativistic electrons, with the potential to charge and differentially charge objects on and above the lunar surface to very-high negative electrical potentials. In this report the geometry of the magnetic connections from the Sun to the lunar nightside are explored; these magnetic connections are the pathways for SEEs from the Sun. Rudimentary charging calculations for objects in the relativistic-electron environment of the lunar wake are performed. To enable these charging calculations, secondary-electron yields for impacts by relativistic electrons are derived. Needed lunar electrical-grounding precautions for SEE events are discussed. Calls are made 1) for future dynamic simulations of the plasma wake in the presence of time-varying SEE-event relativistic electrons and time-varying solar-wind magnetic-field orientations and 2) for future charging calculations in the relativistic-electron wake environment and on the darkside lunar surface.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Comparative RNA-Seq transcriptome analyses reveal dynamic time-dependent effects of 56 Fe, 16 O, and 28 Si irradiation on the induction of murine hepatocellular carcinoma

One of the health risks posed to astronauts during deep space flights is exposure to high charge, high-energy (HZE) ions (Z > 13), which can lead to the induction of hepatocellular carcinoma (HCC). However, little is known on the molecular mechanisms of HZE irradiation-induced HCC. We performed comparative RNA-Seq transcriptomic analyses to assess the carcinogenic effects of 600 MeV/n 56 Fe (0.2 Gy), 1 GeV/n 16 O (0.2 Gy), and 350 MeV/n 28 Si (0.2 Gy) ions in a mouse model for irradiation-induced HCC. C3H/HeNCrl mice were subjected to total body irradiation to simulate space environment HZE-irradiation, and liver tissues were extracted at five different time points post-irradiation to investigate the time-dependent carcinogenic response at the transcriptomic level. Our data demonstrated a clear difference in the biological effects of these HZE ions, particularly immunological, such as Acute Phase Response Signaling, B Cell Receptor Signaling, IL-8 Signaling, and ROS Production in Macrophages. Also seen in this study were novel unannotated transcripts that were significantly affected by HZE. To investigate the biological functions of these novel transcripts, we used a machine learning technique known as self-organizing maps (SOMs) to characterize the transcriptome expression profiles of 60 samples (45 HZE-irradiated, 15 non-irradiated control) from liver tissues. A handful of localized modules in the maps emerged as groups of co-regulated and co-expressed transcripts. The functional context of these modules was discovered using overrepresentation analysis. We found that these spots typically contained enriched populations of transcripts related to specific immunological molecular processes (e.g., Acute Phase Response Signaling, B Cell Receptor Signaling, IL-3 Signaling), and RNA Transcription/Expression. A large number of transcripts were found differentially expressed post-HZE irradiation. These results provide valuable information for uncovering the differences in molecular mechanisms underlying HZE specific induced HCC carcinogenesis. Additionally, a handful of novel differentially expressed unannotated transcripts were discovered for each HZE ion. Taken together, these findings may provide a better understanding of biological mechanisms underlying risks for HCC after HZE irradiation and may also have important implications for the discovery of potential countermeasures against and identification of biomarkers for HZE-induced HCC.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Probing the In Situ Pseudocapacitive Charge Storage in Ti 3 C 2 MXene Thin Films with X-ray Reflectivity

MXenes are a large family of two-dimensional materials that are attractive for energy storage due to their high-rate charging capabilities as well as for electrochemical actuators, water purification, and many other technologies. Ion intercalation during electrochemically driven charge and discharge processes is the fundamental process associated with MXene functionality, which we have characterized here using in situ and operando X-ray reflectivity (XRR). Experiments performed at the Advanced Photon Source at Argonne National Laboratory monitored the changes in the structure of a Ti 3 C 2 MXene film on a platinum current collector as a function of static applied potential between 0.3 and –0.7 V vs Ag/AgCl in an aqueous 0.1 M Li 2 SO 4 electrolyte. Negative potential sweeps lead to a contraction of 1.2 Å in the interlayer spacing and a loss of electron density between the layers, likely due to Li + ion insertion and water removal. The change in lattice spacing includes a continuous variation vs potential as well as an additional discrete contraction that occurs near –0.35 V that has the characteristics of a first-order transition. The continuous change in the MXene interlayer spacing is associated with the capacitive charge, while the discrete change in structure correlated to the weak feature in the cyclic voltammogram at –0.35 V can be interpreted as either a pseudocapacitive charging process or a potential-dependent change in capacity.

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

A Difluoro‐Monobromo End Group Enables High‐Performance Polymer Acceptor and Efficient All‐Polymer Solar Cells Processable with Green Solvent under Ambient Condition

Abstract In this paper, a difluoro‐monobromo end group is designed and synthesized, which is then used to construct a novel polymer acceptor (named PY2F‐T) yielding high‐performance all‐polymer solar cells with 15.22% efficiency. The fluorination strategy can increase the intramolecular charge transfer and interchain packing of the previous PY‐T based acceptor, and significantly improve photon harvesting and charge mobility of the resulting polymer acceptor. In addition, detailed morphology investigations reveal that the PY2F‐T‐based blend shows smaller domain spacing and higher domain purity, which significantly suppress charge recombination as supported by time‐resolved techniques. These polymer properties enable simultaneously enhanced J SC and FF of the PY2F‐T‐based devices, eventually delivering device efficiencies of over 15%, significantly outperforming that of the devices based on the non‐fluorinated PY‐T polymer (13%). More importantly, the PY2F‐T‐based active layers can be processed under ambient conditions and still achieve a 14.37% efficiency. They can also be processed using non‐halogenated solvent o ‐xylene (no additive) and yield a decent performance of 13.05%. This work demonstrates the success of the fluorination strategy in the design of high‐performance polymer acceptors, which provide guidelines for developing new all‐PSCs with better efficiencies and stabilities for commercial applications.

Yu, Han↗