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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 OSTI2024

Scaling the SciDAC QuantOm Workflow

As part of the Scientific Discovery through Advanced Computing (SciDAC) program, the Quantum Chromodynamics Nuclear Tomography (QuantOM) project aims to analyze data from Deep Inelastic Scattering (DIS) experiments conducted at Jefferson Lab and the upcoming Electron Ion Collider. The DIS data analysis is performed on an event-level by combining the input from theoretical and experimental nuclear physics into a single, composable workflow. The optimization itself (I.e. fitting the experimental data with theoretical predictions) is carried out by a machine / deep learning algorithm. The size of the acquired DIS data as well as the complexity of the workflow itself require that the analysis is performed across multiple GPUs on high performance computing systems, such as Polaris at Argonne National Laboratory. This presentation discusses the novelties and challenges that came along with parallelizing this workflow. Recent results are compared to common distributed training techniques.

Lersch, Daniel↗
DOE OSTI2021

DESIGN AND MEASUREMENT OF THE 1.4 GHZ CAVITY FOR LEReC LINAC

The Low Energy RHIC electron Cooler (LEReC) is the first electron cooler based on rf acceleration of electron bunches. To further improve RHIC luminosity for heavy ion beam energies below 10 GeV/nucleon, a normal conducting RF cavity at 1.4 GHz was designed and fabricated for the LINAC that will provide longer electron bunches for the LEReC. It is a single cell cavity with effective cavity length shorter than half of the 1.4 GHz wavelength. This cavity was fabricated and tested on site at BNL to verify RF properties, i.e. the resonance frequency, fundamental power coupler (FPC) coupling strength, tuner system performance, and high-power tests. In this paper, we report the RF test results for this cavity.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Continuous-wave planar laser induced fluorescence with a fast camera

We present planar, laser induced fluorescence (PLIF) measurements of the velocity-resolved distribution function of ions in a plasma using a modulated, narrow linewidth, continuous-wave laser. Plasma emission is acquired with a high frame rate camera, and the laser light is spread into a thin sheet so that an entire plane of the plasma is imaged at each interrogation wavelength. Fourier analysis is conducted on each pixel of the images to separate the modulated fluorescent emission from the background light. Argon ion temperatures and bulk flow maps are reported in a helicon plasma source, and standard single-point LIF measurements provide validation of the PLIF measurement.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Mosaic Cu I –Cu II –In III 2D Perovskites: Pressure–Dependence of the Intervalence Charge Transfer and a Mechanochemical Alloying Method

The perovskite (BA) 4 [Cu II (Cu I In III ) 0.5 ]Cl 8 (1 BA ; BA + =butylammonium) allows us to study the high-pressure structural, optical, and transport properties of a mixed-valence 2D perovskite. Compressing 1 BA reduces the onset energy of Cu I/II intervalence charge transfer from 1.2 eV at ambient pressure to 0.2 eV at 21 GPa. The electronic conductivity of 1 BA increases by 4 orders of magnitude upon compression to 20 GPa, when the activation energy for conduction decreases to 0.16 eV. In contrast, Cu II perovskites achieve similar conductivity at ≈50 GPa. The solution-state synthesis of these perovskites is complicated, with more undesirable side products likely from the precursor mixtures containing three different metal ions. Finally, to circumvent this problem, we demonstrate an efficient mechanochemical synthesis to expand this family of halide perovskites with complex composition by simply pulverizing together powders of 2D Cu II single perovskites and Cu I In III double perovskites.

2D perovskite↗
DOE OSTI2025

First-principles elucidation of defect-mediated Li transport in hexagonal boron nitride

Hexagonal boron nitride (hBN) is a promising candidate as a protective membrane or separator in Li-ion and Li–S batteries, given its excellent chemical stability, mechanical robustness, and high thermal conductivity. In addition, hBN can be functionalized by introducing defects and dopants, or be directly integrated into other active components of batteries, which further augments its appeal to the field. Here, we use first-principles simulations to evaluate the role of atomic defects in hBN in regulating the Li-ion diffusion mechanism and associated kinetics. Specifically, the following four distinct types of vacancy defects are considered: isolated single B and N vacancies, a B–N vacancy pair, and a B 3 N vacancy cluster. It is found that these defect sites generally favor Li intercalation and out-of-plane diffusion but slow down in-plane Li-ion diffusion due to a strong Li trapping effect at the defect sites. Such a trapping effect is, however, highly local such that it does not necessarily affect the overall Li-ion conductivity in defected hBN layers. The present systematic evaluation of the impact of atomic defects on Li ion migration and accompanied charge analysis of hBN lattice in response to Li-ion diffusion provide a mechanistic understanding of Li-ion transport behavior in defected hBN and highlight the potential of defect engineering to achieve optimal material performance.

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

Metadynamics simulations reveal mechanisms of Na + and Ca 2+ transport in two open states of the channelrhodopsin chimera, C1C2

Cation conducting channelrhodopsins (ChRs) are a popular tool used in optogenetics to control the activity of excitable cells and tissues using light. ChRs with altered ion selectivity are in high demand for use in different cell types and for other specialized applications. However, a detailed mechanism of ion permeation in ChRs is not fully resolved. Here, we use complementary experimental and computational methods to uncover the mechanisms of cation transport and valence selectivity through the channelrhodopsin chimera, C1C2, in the high- and low-conducting open states. Electrophysiology measurements identified a single-residue substitution within the central gate, N297D, that increased Ca 2+ permeability vs. Na + by nearly two-fold at peak current, but less so at stationary current. We then developed molecular models of dimeric wild-type C1C2 and N297D mutant channels in both open states and calculated the PMF profiles for Na + and Ca 2+ permeation through each protein using well-tempered/multiple-walker metadynamics. Results of these studies agree well with experimental measurements and demonstrate that the pore entrance on the extracellular side differs from original predictions and is actually located in a gap between helices I and II. Cation transport occurs via a relay mechanism where cations are passed between flexible carboxylate sidechains lining the full length of the pore by sidechain swinging, like a monkey swinging on vines. In the mutant channel, residue D297 enhances Ca 2+ permeability by mediating the handoff between the central and cytosolic binding sites via direct coordination and sidechain swinging. We also found that altered cation binding affinities at both the extracellular entrance and central binding sites underly the distinct transport properties of the low-conducting open state. This work significantly advances our understanding of ion selectivity and permeation in cation channelrhodopsins and provides the insights needed for successful development of new ion-selective optogenetic tools.

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

AutoCCS: automated collision cross-section calculation software for ion mobility spectrometry–mass spectrometry

Abstract Motivation Ion mobility spectrometry (IMS) separations are increasingly used in conjunction with mass spectrometry (MS) for separation and characterization of ionized molecular species. Information obtained from IMS measurements includes the ion’s collision cross section (CCS), which reflects its size and structure and constitutes a descriptor for distinguishing similar species in mixtures that cannot be separated using conventional approaches. Incorporating CCS into MS-based workflows can improve the specificity and confidence of molecular identification. At present, there is no automated, open-source pipeline for determining CCS of analyte ions in both targeted and untargeted fashion, and intensive user-assisted processing with vendor software and manual evaluation is often required. Results We present AutoCCS, an open-source software to rapidly determine CCS values from IMS-MS measurements. We conducted various IMS experiments in different formats to demonstrate the flexibility of AutoCCS for automated CCS calculation: (i) stepped-field methods for drift tube-based IMS (DTIMS), (ii) single-field methods for DTIMS (supporting two calibration methods: a standard and a new enhanced method) and (iii) linear calibration for Bruker timsTOF and non-linear calibration methods for traveling wave based-IMS in Waters Synapt and Structures for Lossless Ion Manipulations. We demonstrated that AutoCCS offers an accurate and reproducible determination of CCS for both standard and unknown analyte ions in various IMS-MS platforms, IMS-field methods, ionization modes and collision gases, without requiring manual processing. Availability and implementation https://github.com/PNNL-Comp-Mass-Spec/AutoCCS. Supplementary information Supplementary data are available at Bioinformatics online. Demo datasets are publicly available at MassIVE (Dataset ID: MSV000085979).

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

An inorganic-rich but LiF-free interphase for fast charging and long cycle life lithium metal batteries

Abstract Li metal batteries using Li metal as negative electrode and LiNi 1-x-y Mn x Co y O 2 as positive electrode represent the next generation high-energy batteries. A major challenge facing these batteries is finding electrolytes capable of forming good interphases. Conventionally, electrolyte is fluorinated to generate anion-derived LiF-rich interphases. However, their low ionic conductivities forbid fast-charging. Here, we use CsNO 3 as a dual-functional additive to form stable interphases on both electrodes. Such strategy allows the use of 1,2-dimethoxyethane as the single solvent, promising superior ion transport and fast charging. LiNi 1-x-y Mn x Co y O 2 is protected by the nitrate-derived species. On the Li metal side, large Cs + has weak interactions with the solvent, leading to presence of anions in the solvation sheath and an anion-derived interphase. The interphase is surprisingly dominated by cesium bis(fluorosulfonyl)imide, a component not reported before. Its presence suggests that Cs + is doing more than just electrostatic shielding as commonly believed. The interphase is free of LiF but still promises high performance as cells with high LiNi 0.8 Mn 0.1 Co 0.1 O 2 loading (21 mg/cm 2 ) and low N/P ratio (~2) can be cycled at 2C (~8 mA/cm 2 ) with above 80% capacity retention after 200 cycles. These results suggest the role of LiF and Cs-containing additives need to be revisited.

36 MATERIALS SCIENCE↗
DOE OSTI2025

(NH 3 (CH 2 ) 7 NH 3 ) 2 Sn 3 I 10 , a Vacancy-Ordered Three-Dimensional Tin(II) Perovskite-Derived Semiconductor

Ordering vacancies in hybrid Sn(II) halide semiconductors provides a strategy for preventing uncontrolled oxidation and formation of mobile holes. In this study, we report the structure and optical and electronic properties of (NH 3 (CH 2 ) 7 NH 3 ) 2 Sn 3 I 10 , a vacancy-ordered perovskite derivative with three-dimensional inorganic connectivity. The crystal structure resembles that of a Dion–Jacobson layered perovskite derivative, but with [SnI 5 ] square pyramids bridging the layers. UV–vis diffuse reflectance spectroscopy reveals a sharp onset of light absorption at 1.86(1) eV with the photoluminescence emission maximum at 1.90(1) eV. However, the maximum excitation occurs from 3.42 to 3.81 eV (325 to 370 nm), revealing a significant Stokes shift of 1.3 eV. The electronic properties determined from dark and time-resolved microwave conductivity measurements reveal a minimum carrier mobility of 4.3 × 10 –2 cm 2 V –1 s –1 and a maximum carrier density of 5.96 × 10 16 cm –3 , a uniquely low value for a hybrid Sn(II) halide semiconductor. The transport behavior in combination with first-principles calculations of the electronic band structure and dielectric permittivity suggest polaron-mediated electronic transport, yet the photogenerated carriers have a fast and fluence-dependent nonradiative recombination rate, suggestive of localized “defect-like” states at the band edge. The observed photoluminescence is most consistent with single-ion-like behavior of an asymmetric Sn(II) environment. Together, these results suggest that defect ordering presents a strategy for the reduction of mobile charge carriers at equilibrium.

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

A family of dual-anion-based sodium superionic conductors for all-solid-state sodium-ion batteries

The sodium (Na) superionic conductor is a key component that could revolutionize the energy density and safety of conventional Na-ion batteries. However, existing Na superionic conductors are primarily based on a single-anion framework, each presenting inherent advantages and disadvantages. Here we introduce a family of amorphous Na-ion conductors (Na 2 O 2 –MCl y , M = Hf, Zr and Ta) based on the dual-anion framework of oxychloride. Benefiting from a dual-anion chemistry and with the resulting distinctive structures, Na 2 O 2 –MCl y electrolytes exhibit room-temperature ionic conductivities up to 2.0 mS cm -1 , wide electrochemical stability windows and desirable mechanical properties. All-solid-state Na-ion batteries incorporating amorphous Na 2 O 2 –HfCl 4 electrolyte and a Na 0.85 Mn 0.5 Ni 0.4 Fe 0.1 O 2 cathode exhibit a superior rate capability and long-term cycle stability, with 78% capacity retention after 700 cycles under 0.2 C (1C = 120 mA g -1 ) at room temperature. The discoveries in this work could trigger a new wave of enthusiasm for exploring new superionic conductors beyond those based on a single-anion framework.

25 ENERGY STORAGE↗
DOE OSTI2021

Picosecond laser generated plasma as a source of singly charged ions for external injection into an EBIS

The focus of this paper is on practical aspects of ion generation by picosecond lasers as a source of low charge state ions for external injection of ions into an electron beam ion source (EBIS). For a ps-laser, compared to a ns-laser currently used at Relativistic Heavy Ion Collier Electron Beam Ion Source (RHIC EBIS), the influence of heat conductivity in the solid target is almost negligible, which results in a lower target consumption rate and less vacuum pressure rise. By using a laser with high repetition rate, it is possible to produce quasi continuous 1+ ion beams for periods of tens of milliseconds, making it possible to take advantage of the ability of the EBIS to accumulate ions in the “slow” injection capture mode. Producing such an ion pulse train is now feasible since ps-lasers with pulse energy up to 10 mJ and rep-rate up to 10 kHz have recently become commercially available. The advantages of this lower current accumulation scheme include: (1) easier beam transport due to lower space charge of lower beam currents required compared to the present single pulse fast injection scheme, (2) better EBIS pulse to pulse ion output stability since pulse to pulse ion variations of the laser source are averaged over a long train of laser pulses, and (3) the possible addition of an isotope separator in which rare beams could be produced and selected at run time from less expensive (unenriched) targets. We studied the properties of plasmas generated by a ps-laser with 1.27 mJ energy within an 8 ps pulse and a repetition rate up to 400 Hz at Argonne National Laboratory to investigate feasibility and specify parameters for a laser ion source for RHIC EBIS using a “slow” injection mode. Al, Ti, Cu, Nb, and Ta targets were tested with various target translation speeds. Here, we demonstrated that a both “slow” and “fast” injection modes are accessible with a single ion source geometry and single injection line, providing the most attractive option for an ion source for external injection into RHIC EBIS trap based on a ps-laser.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

A universal wet-chemistry synthesis of solid-state halide electrolytes for all-solid-state lithium-metal batteries

Solid-state halide electrolytes have gained revived research interests owing to their high ionic conductivity and high-voltage stability. However, synthesizing halide electrolytes from a liquid phase is extremely challenging because of the vulnerability of metal halides to hydrolysis. In this work, ammonium-assisted wet chemistry is reported to synthesize various solid-state halide electrolytes with an exceptional ionic conductivity (>1 microsiemens per centimeter). Microstrain-induced localized microstructure change is found to be beneficial to lithium ion transport in halide electrolytes. Furthermore, the interfacial incompatibility between halide electrolytes and lithium metal is alleviated by transforming the mixed electronic/ionic conductive interface into a lithium ion–conductive interface. Such all-solid-state lithium-metal batteries (ASSLMBs) demonstrate a high initial coulombic efficiency of 98.1% based on lithium cobalt oxide and a high discharge capacity of 166.9 microampere hours per gram based on single-crystal LiNi 0.6 Mn 0.2 Co 0.2 O 2 . This work provides universal approaches in both material synthesis and interface design for developing halide-based ASSLMBs.

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

Direct Measurement of Crossover and Interfacial Resistance of Ion-Exchange Membranes in All-Vanadium Redox Flow Batteries

Among various components commonly used in redox flow batteries (RFBs), the separator plays a significant role, influencing resistance to current as well as capacity decay via unintended crossover. It is well-established that the ohmic overpotential is dominated by the membrane and interfacial resistance in most aqueous RFBs. The ultimate goal of engineering membranes is to improve the ionic conductivity while keeping crossover at a minimum. One of the major issues yet to be addressed is the contribution of interfacial phenomena in the influence of ionic and water transport through the membrane. In this work, we have utilized a novel experimental system capable of measuring the ionic crossover in real-time to quantify the permeability of ionic species. Specifically, we have focused on quantifying the contributions from the interfacial resistance to ionic crossover. The trade-off between the mass and ionic transport impedance caused by the interface of the membranes has been addressed. The MacMullin number has been quantified for a series of electrolyte configurations and a correlation between the ionic conductivity of the contacting electrolyte and the Nafion® membrane has been established. The performance of individual ion-exchange membranes along with a stack of various separators have been explored. We have found that utilizing a stack of membranes is significantly beneficial in reducing the electroactive species crossover in redox flow batteries compared to a single membrane of the same fold thickness. For example, we have demonstrated that the utilization of five layers of Nafion ® 211 membrane reduces the crossover by 37% while only increasing the area-specific resistance (ASR) by 15% compared to a single layer Nafion ® 115 membrane. Therefore, the influence of interfacial impedance in reducing the vanadium ion crossover is substantially higher compared to a corresponding increase in ASR, indicating that mass and ohmic interfacial resistances are dissimilar. We have expanded our analysis to a combination of commercially available ion-exchange membranes and provided a design chart for membrane selection based on the application of interest (short duration/high-performance vs. long-term durability). The results of this study provide a deeper insight into the optimization of all-vanadium redox flow batteries (VRFBs).

UV/Vis spectroscopy↗
DOE OSTI2021

Size-Dependent Electrical Transport Properties in Conducting Diamond Nanostripes

With the advances in nanofabrication technology, horizontally aligned and well-defined nitrogen-doped ultrananocrystalline diamond nanostripes can be fabricated with widths in the order of tens of nanometers. The study of the size-dependent electron transport properties of these nanostructures is crucial to novel electronic and electrochemical applications. In this paper, 100 nm thick n-type ultrananocrystalline diamond thin films were synthesized by microwave plasma-enhanced chemical vapor deposition method with 5% N2 gas in the plasma during the growth process. Then the nanostripes were fabricated using standard electron beam lithography and reactive ion etching techniques. The electrical transport properties of the free-standing single nanostripes of different widths from 75 to 150 nm and lengths from 1 to 128 μm were investigated. The study showed that the electrical resistivity of the n-type ultrananocrystalline diamond nanostripes increased dramatically with the decrease in the nanostripe width. The nanostripe resistivity was nearly doubted when the width was reduced from 150 nm to 75 nm. The size-dependent variability in conductivity could originate from the imposed diffusive scattering of the nanostripe surfaces which had a further compounding effect to reinforce the grain boundary scattering.

Zhou, Andrew F. (ORCID:0000000243050409)↗
DOE OSTI2023

Composite electrodes and methods of making the same

Disclosed herein is a composite electrode comprising a charge-conducting material, a charge-providing material bound to the charge-conducting material, and a plurality of single-walled carbon nanotubes bound to a surface of the charge-providing material. High-capacity electroactive materials that assure high performance are a prerequisite for ubiquitous adoption of technologies that require high energy/power density lithium (Li)-ion batteries, such as smart Internet of Things (IoT) devices and electric vehicles (EVs). Improved electrode performance and lifetimes are desirable. The disclosed electrode can have a Coulombic efficiency of 99% or greater, and a stable capacity retention after 100 cycles or more. Also disclosed herein are methods of making a composite electrode.

Kwon, Yo-Han↗
DOE OSTI2020

Far-infrared absorption of undoped and Br-doped carbon nanofiber powder in stacked-cup cone configuration

In this study, we performed room-temperature far-infrared (40–650cm –1 ) transmission measurements on undoped and bromine-doped powder samples of carbon nanofibers in stacked-cup cone geometry. The transmission spectra show enhanced transmittance after bromine doping and all spectra were fit to a Drude-Lorentz (DL) model. A decreased metallic conductivity along with a redshift of the lowest semiconducting gap was found with doped samples. A significant decrease in the scattering rate upon heavy doping has been qualitatively explained as partial ordering of intercalated dopant ions. Absorption spectra were derived from the transmission spectra under the assumption of nondispersive reflectance and subsequently compared with DL-model-derived spectra. The free-carrier density of the n -type powder and the electronic mean free path were estimated and compared with reported values for single-walled nanotubes and pyrolytic graphite.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

The influence of lattice defects, recombination, and clustering on thermal transport in single crystal thorium dioxide

Thermal transport is a key controlling property for thorium dioxide in many applications where defect-generating radiation fields are present. An understanding of the effect of nanoscale lattice defects on thermal transport in this material is currently unavailable due to a lack of high-quality, single crystal material from which unit processes may be investigated. In this work, a series of thorium dioxide single crystals are exposed to 2 MeV proton irradiation at room temperature and 600°C to create microscale regions with varying densities and types of point and extended defects. Defected regions are investigated using spatial domain thermoreflectance to quantify the change in thermal conductivity as a function of ion fluence as well as transmission electron microscopy and Raman spectroscopy to interrogate the structure of the generated defects. Together, this com- bination of methods provides important initial insight into defect formation, recombination, and clustering in thorium dioxide and the effect of those defects on thermal transport. These methods also provide a promising pathway for the quantification of the smallest-scale defects which cannot be captured using traditional microscopy techniques and play and outsized role in degrading thermal performance.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Observation of Extraordinary Vibration Scatterings Induced by Strong Anharmonicity in Lead‐Free Halide Double Perovskites

Abstract Lead‐free halide double perovskites provide a promising solution for the long‐standing issues of lead‐containing halide perovskites, i.e., the toxicity of Pb and the low stability under ambient conditions and high‐intensity illumination. Their light‐to‐electricity or thermal‐to‐electricity conversion is strongly determined by the dynamics of the corresponding lattice vibrations. Here, the measurement of lattice dynamics is presented in a prototypical lead‐free halide double perovskite(Cs 2 NaInCl 6 ). The quantitative measurements and first‐principles calculations show that the scatterings among lattice vibrations at room temperature are at the timescale of ≈1 ps, which stems from the extraordinarily strong anharmonicity in Cs 2 NaInCl 6 . Further the degree of anharmonicity of each type of atom is quantitatively characterized in the Cs 2 NaInCl 6 single crystal, which stems from the interatomic forces, and demonstrate that this strong anharmonicity is synergistically contributed by the bond hierarchy, the tilting of the NaCl 6 and InCl 6 octahedral units, and the rattling of Cs + ions. Consequently, the crystalline Cs 2 NaInCl 6 possesses an ultralow thermal conductivity of ≈0.43 W mK −1 at room temperature, and a weak temperature dependence ofT −0.41 . These findings uncovered the underlying mechanisms behind the dynamics of lattice vibrations in double perovskites, which can largely benefit the design of optoelectronics and thermoelectrics based on halide double perovskites.

Chemistry↗