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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

LightMAT - Continuous fiber malleable thermoset composites with sub-1-minute dwell times; validation of impact performance and evaluation of the efficacy of the compression forming process (CRADA 409 Final Report)

In spite of carbon fiber composite materials’ significant impact on light-weighting, performance, and efficiency in the aerospace industry, adoption of these materials has been slow in high-volume industries such as automotive. Two major barriers to adoption are cost and cycle-time. Current approaches to thermoset composite part production are dependent on in-mold curing of thermosets which are not optimal for high volume, high throughput production due to limitations and inefficiencies associated with the in-mold cure itself. In addition, ancillary activities, such as transport and storage of shelf-life-limited uncured, or B-staged prepreg materials typically necessitate refrigerated transport and storage which significantly impacts the economic and energy costs associated with manufacturing. Furthermore, limited out-life means that trimmings cannot typically be used as they partially cure during initial production leading to high scrap rates (+20% is common). Finally, the need to cure in-mold drives cycle times to multiple minutes in the best cases, and 10’s of minutes to hours in most cases. Mallinda is developing polyimine malleable thermoset prepreg composite materials which have excellent mechanical properties (100 GPa tensile modulus, 2 GPA tensile strength, 2.4% elongation at break) and high operating temperatures (Tg>200°C). At scale, polyimine resins are commensurate in price with commodity epoxy resins. What distinguishes malleable thermoset prepreg from traditional thermoset prepreg materials, is that they are fully cured during Mallinda’s roll-to-roll production of prepreg laminate. This results in 5 key value-differentiating benefits. First, it simplifies manufacturing logistics by enabling ambient transportation and storage, and by significantly extending out-life and shelf-life almost indefinitely. Second, elimination of autoclave curing reduces the economic and energy costs to the customer. Third, scrap rates can be reduced as malleable thermoset prepreg materials are directly reusable. Fourth, the manufacturing consolidation step can be roughly 10x faster than traditional thermosets, because the resin is already cured. Parts can be made via compression forming by the application of heat and pressure to quickly vitrify and consolidate a multilayer part – easily leading to sub 3-minute cycle times (at lab scale we have demonstrated a 20 second dwell time, with room for further optimization). Finally, the closed-loop cradle-to-cradle solution-based recyclability of malleable thermoset composites can also contribute significantly to the future of sustainable lightweight materials. The focus of this project was the development, optimization and validation of malleable thermoset composite materials which exhibit manufacturing cycle times of 3-minute or less, high speed impact performance on par with incumbent technologies, and defect-free consolidation of 3 dimensional parts. Government funding is required on this project because Mallinda is a start-up company whose focus is the development and scale-up of the described technology for introduction to the transportation segment. Unlike incumbent industry players, Mallinda is bringing a completely new and highly relevant malleable thermoset technology to bear on the problem of high throughput composites. As a small business, Mallinda relies on a combination of government R&D funding and private capital to perform development work.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Continuous fiber malleable thermoset composites with sub-1-minute dwell times; validation of impact performance and evaluation of the efficacy of the compression forming process. CRADA Final Report

Mallinda is developing polyimine malleable thermoset prepreg composite materials which have excellent mechanical properties (100 GPa tensile modulus, 2 GPA tensile strength, 2.4% elongation at break) and high operating temperatures (Tg>200°C). At scale, polyimine resins are commensurate in price with commodity epoxy resins. What distinguishes malleable thermoset prepreg from traditional thermoset prepreg materials, is that they are fully cured during Mallinda’s roll-to-roll production of prepreg laminate. This results in 5 key value-differentiating benefits. First, it simplifies manufacturing logistics by enabling ambient transportation and storage, and by significantly extending out-life and shelf-life almost indefinitely. Second, elimination of autoclave curing reduces the economic and energy costs to the customer. Third, scrap rates can be reduced as malleable thermoset prepreg materials are directly reusable. Fourth, the manufacturing consolidation step can be roughly 10x faster than traditional thermosets, because the resin is already cured. Parts can be made via compression forming by the application of heat and pressure to quickly vitrify and consolidate a multilayer part – easily leading to sub 3-minute cycle times (at lab scale we have demonstrated a 20 second dwell time, with room for further optimization). Finally, the closed-loop cradle-to-cradle solution-based recyclability of malleable thermoset composites can also contribute significantly to the future of sustainable lightweight materials. The focus of this project was the development, optimization and validation of malleable thermoset composite materials which exhibit manufacturing cycle times of 3-minute or less, high speed impact performance on par with incumbent technologies, and defect-free consolidation of 3 dimensional parts.

36 MATERIALS SCIENCE↗
DOE OSTI2024

In‐operando thermal transport characterization of moving particle bed heat exchanger

The project aimed to develop modulated photothermal radiometry (MPR) for conducting in-operando measurements of thermal transport in moving particle bed heat exchangers (MPBE) located at Sandia National Laboratory (SNL). The plan was to initially conduct lab-scale measurements on a 1-meter-long particle channel at UCSD, followed by in- operando measurements at SNL on a 20 kWth MPBE prototype built for this project, and if time permitting, potential final deployment on SNL’s 1 MWth G3P3 MPBE. The first two goals were successfully achieved but due to changes with commissioning timeline of the G3P3 MPBE, in-operando measurements on the G3P3 MPBE could not be conducted. The measurement campaigns have resulted in some promising results and the MPR tool has been handed over to trained SNL personnel for future use. MPR measurements on UCSD’s 1-meter-long particle channel showed a peculiar length dependence of the particle bed thermal conductivity and near-wall thermal resistance. The bed thermal conductivity increased, and the near-wall thermal resistance decreased, with increasing distance from the channel inlet, both eventually reaching a plateau. This was found to be due to hydrostatic pressure screening by the channel walls, known as the “Janssen effect”, and is the first experimental study on its role in granular heat transfer. A 20 kWth small-scale MPBE prototype, the first of its kind with 3 mm particle channels and 2 mm sCO2 plates, was designed and manufactured by Vacuum Process Engineering (VPE) for this project. This MPBE prototype was installed in SNL’s HEX test stand and the MPR tool was integrated into the test stand for in-operando measurements. Several modifications have been made to the MPR setup for facile installation and easy operation at SNL. Measurements with Carbo HSP40/70 particles were conducted with various particle and sCO2 temperatures and flow rates. Further, apart from regular MPBE operation, fault scenarios such as plate warping, particle stagnation, and choking were also detected and MPR showed excellent sensitivity to the detection of such conditions. Through the course of this project, MPR has evolved from a sensitive laboratory technique to a rugged industrial tool with various applications in high temperature measurements and diagnostics.

14 SOLAR ENERGY↗
DOE OSTI2020

Managing Hanford's Direct Feed Low Activity Waste Program - 20002

The Office of River Protection (ORP) is responsible for the management and completion of the River Protection Project (RPP) mission, which comprises both the Hanford Site tank farms operations and the completion and operation of the Waste Treatment and Immobilization Plant Project. The RPP mission is to safely retrieve, treat, and immobilize Hanford's high-level and low-activity tank waste and close the tank farms to protect the Columbia River. The Direct-Feed Low-Activity Waste (DFLAW) Program is a major subset of the overall RPP mission, providing disposition of low-activity waste. The scope is to retrieve, treat, and immobilize the low-activity waste at the Low-Activity Waste Facility. DFLAW will begin operations no later than December 2023. The DFLAW Program overarches a suite of individual projects, activities, and infrastructure upgrades. The major projects and activities include multiple contractors under both ORP and the Richland Operations Office, underscoring the need for effective integration, coordination, and collaboration. The objectives of the DFLAW Program leadership team are to: - Effectively coordinate and integrate the projects that comprise the DFLAW Program - Manage the interfaces between the projects so that the integrated DFLAW Program is completed successfully - Ensure the DFLAW portfolio of projects operate as required without gaps or conflicts at the interfaces. DOE is accomplishing these objectives through a newly established leadership model that integrates the DOE and contractor work streams and promotes a teamwork model to enable collaborative success. Long considered one of the most formidable cleanup challenges at Hanford, the Department of Energy and its contractors are on the verge of achieving a cleanup commitment that has been decades in the making. DOE is preparing to vitrify (turn to glass) Hanford's chemical and radioactive tank waste using the DFLAW process. The Modified Consent Decree milestone for completing hot commissioning of the Hanford Site's Low- Activity Waste Facility is Dec. 31, 2023. While this milestone may seem distant under normal project management circumstances, it is a relatively short period of time for the operational and cultural transformation necessary to successfully begin treating tank waste at Hanford. Direct feed means separating the waste at a tank farm to remove the more radioactive portion (i.e., solids and cesium) so that the resulting low-activity (less radioactive) waste can be fed directly to the Waste Treatment and Immobilization Plant's Low-Activity Waste Facility. Starting DFLAW will require a singular, intensive leadership focus, along with a sustained, collective commitment to excellence and teamwork by the Department and its contractors. Major upgrades to Hanford's infrastructure will occur prior to startup. Supporting DFLAW operations requires significant integration between the DFLAW facilities - the Waste Treatment Plant, Hanford's tank farms, effluent treatment facilities, disposal facilities - and between all of the site contractors to achieve success. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Small arms suppression project (LLNL final report)

US Special Operations Command (USSOCOM) was seeking a technological leap in small firearms weapon suppressor technology, because anticipated enemy capabilities are requiring the operators to have smaller detection cross sections to ensure the safe execution of missions. Suppressors have been developed almost exclusively through trial-and-error methods since the time of the original design by Hiram Maxim over one hundred years ago. Consequently USSOCOM deemed it prudent to perform a physicsbased study of weapon suppression to understand performance limits and possibly identify breakthrough technologies. Lawrence Livermore National Laboratory’s (LLNL’s) high performance production level computational tool called ALE3D (Arbitrary Lagrangian-Eulerian 3D and 2D) has unique physics models and numerical algorithms for modeling suppressor dynamics. The flexible and extendable code framework supports fully integrated hydrodynamics, heat transfer, solid and fluid dynamics, and chemistry that can be applied to simulating propellant-driven motion of a bullet down a gun barrel, the transfer of heat from the burning propellant to the barrel and suppressor, the chemistry of muzzle flash, and the shock/acoustic/optical signatures in the near-field. LLNL’s originally anticipated role was to augment ALE3D for this task, by developing the software and analysis methodologies specific to the simulation of blast and muzzle flash phenomena. It was believed that insights provided by our ALE3D simulations in tandem with a coordinated experimental component by our other team members from Oak Ridge National Laboratory (ORNL) and the U. S. Army Armament, Research, Development and Engineering Center (ARDEC), would have excellent prospects of yielding useful suppressor design improvements that could be transitioned to industry and utilized by US Special Operations Command. The three year effort has come to fruition with the development of revolutionary suppressor designs that far outperform any previous or current design by anyone outside this multi-lab team.

42 ENGINEERING↗
DOE OSTI2023

Sodium Rich Vanadium Oxy‐Fluorophosphate – Na 3.2 Ni 0.2 V 1.8 (PO 4 ) 2 F 2 O – as Advanced Cathode for Sodium Ion Batteries

Abstract Conventional sodium‐based layered oxide cathodes are extremely air sensitive and possess poor electrochemical performance along with safety concerns when operating at high voltage. The polyanion phosphate, Na 3 V 2 (PO 4 ) 3 stands out as an excellent candidate due to its high nominal voltage, ambient air stability, and long cycle life. The caveat is that Na 3 V 2 (PO 4 ) 3 can only exhibit reversible capacities in the range of 100 mAh g −1 , 20% below its theoretical capacity. Here, the synthesis and characterizations are reported for the first time of the sodium‐rich vanadium oxyfluorophosphate, Na 3.2 Ni 0.2 V 1.8 (PO 4 ) 2 F 2 O, a tailored derivative compound of Na 3 V 2 (PO 4 ) 3 , with extensive electrochemical and structural analyses. Na 3.2 Ni 0.2 V 1.8 (PO 4 ) 2 F 2 O delivers an initial reversible capacity of 117 mAh g −1 between 2.5 and 4.5 V under the 1C rate at room temperature, with 85% capacity retention after 900 cycles. The cycling stability is further improved when the material is cycled at 50 °C within 2.8–4.3 V for 100 cycles. When paired with a presodiated hard carbon, Na 3.2 Ni 0.2 V 1.8 (PO 4 ) 2 F 2 O cycled with a capacity retention of 85% after 500 cycles. Cosubstitution of the transition metal and fluorine in Na 3.2 Ni 0.2 V 1.8 (PO 4 ) 2 F 2 O as well as the sodium‐rich structure are the major factors behind the improvement of specific capacity and cycling stability, which paves the way for this cathode in sodium‐ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2023

Evaluation of Hybrid Perovskite Prototypes After 10-Month Space Flight on the International Space Station

Metal halide perovskites (MHPs) have emerged as a prominent new photovoltaic material combining a very competitive power conversion efficiency that rivals crystalline silicon with the added benefits of tunable properties for multijunction devices fabricated from solution which can yield high specific power. Perovskites have also demonstrated some of the lowest temperature coefficients and highest defect tolerance, which make them excellent candidates for aerospace applications. However, MHPs must demonstrate durability in space which presents different challenges than terrestrial operating environments. To decisively test the viability of perovskites being used in space, a perovskite thin film is positioned in low earth orbit for 10 months on the International Space Station, which was the first long-duration study of an MHP in space. Postflight high-resolution ultrafast spectroscopic characterization and comparison with control samples reveal that the flight sample exhibits superior photo-stability, no irreversible radiation damage, and a suppressed structural phase transition temperature by nearly 65 K, broadening the photovoltaic operational range. Further, significant photo-annealing of surface defects is shown following prolonged light-soaking postflight. Here these results emphasize that methylammonium lead iodide can be packaged adequately for space missions, affirming that space stressors can be managed as theorized.

14 SOLAR ENERGY↗
DOE OSTI2024

A Fast Algebraic Multigrid Solver and Accurate Discretization for Highly Anisotropic Heat Flux I: Open Field Lines

We present a novel solver technique for the anisotropic heat flux equation, aimed at the high level of anisotropy seen in magnetic confinement fusion plasmas. Such problems pose two major challenges: (i) discretization accuracy and (ii) efficient implicit linear solvers. We simultaneously address each of these challenges by constructing a new finite element discretization with excellent accuracy properties, tailored to a novel solver approach based on algebraic multigrid (AMG) methods designed for advective operators. We pose the problem in a mixed formulation, introducing the directional temperature gradient as an auxiliary variable. The temperature and auxiliary fields are discretized in a scalar discontinuous Galerkin space with upwinding principles used for discretizations of advection. We demonstrate the proposed discretization’s superior accuracy over other discretizations of anisotropic heat flux, achieving error 1000x smaller for anisotropy ratio of 10 9 , for closed field lines. The block matrix system is reordered and solved in an approach where the two advection operators are inverted using AMG solvers based on approximate ideal restriction, which is particularly efficient for upwind discontinuous Galerkin discretizations of advection. To ensure that the advection operators are nonsingular, in this paper we restrict ourselves to considering open (acyclic) magnetic field lines for the linear solvers. We demonstrate fast convergence of the proposed iterative solver in highly anisotropic regimes where other diffusion-based AMG methods fail.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Dynamic Model Agnostic Reliability Evaluation of Machine-Learning Models Integrated in Instrumentation & Control Systems

In recent years, the field of machine learning (ML), specifically neural networks, has grown significantly and has spurred research in its applicability to digital instrumentation and control systems (DI&C). While ML models have shown promise in operational contexts, the trustworthiness of using such algorithms has not been adequately assessed. Failures of ML integrated systems are not well understood, and the lack of comprehensive risk modeling can degrade the trustworthiness in these systems. In recent reports by the National Institute for Standards and Technology (NIST) [1] and the Nuclear Regulatory Commission (NRC) [2], they indicate that trustworthiness in ML is a critical barrier and will play a vital role in the safe, accountable, and secure operation of intelligent systems. Thus, in this work, we demonstrate a dynamic model-agnostic method to quantify the relative reliability of AI/ML predictions by incorporating out-of-distribution (OOD) detection on the training dataset. It is well documented that most ML algorithms excel at interpolation (or near-interpolation) tasks but experience significant performance degradation at extrapolation. The method, referenced as the Laplacian distributed decay for reliability (LADDR), determines the difference between the operational and training datasets which can used to the relative reliability of AI/ML predictions. LADDR is then demonstrated on a feedforward neural network based digital twin used for the prediction of safety significant factors during a loss-of-flow transient. LADDR is used to demonstrate how training data can be used as evidence to support the relative reliability of ML/AI predictions enhancing the overall trustworthiness of the system.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

A cryogenic muon tagging system based on kinetic inductance detectors for superconducting quantum processors

Ionizing radiation has emerged as a potential limiting factor for superconducting quantum processors, inducing quasiparticle bursts and correlated errors that challenge fault-tolerant operation. Atmospheric muons are particularly problematic due to their high energy and penetration power, making passive shielding ineffective. Therefore, monitoring the real-time muon flux is crucial to guide the development of alternative error-correction or mitigation strategies. We present the design, simulation, and first operation of a cryogenic muon-tagging system based on kinetic inductance detectors (KIDs), developed as a stand-alone cryogenic particle-tagging module for superconducting quantum processors. The system consists of two KIDs arranged in a vertical stack and operated at ∼20 mK. Monte Carlo simulations based on Geant4 guided the prototype design and provided reference expectations for muon-tagging efficiency and accidental coincidences due to ambient γ-rays. We observed a muon-induced coincidence rate among the top and bottom detectors of (192 ± 9) $\times\,10^{-3}$ events s$^{−1}$, in excellent agreement with the Monte Carlo prediction. The prototype achieves a muon-tagging efficiency of about 90% with negligible dead time. These results demonstrate the feasibility of operating a muon-tagging system at millikelvin temperatures and represent a key step toward the integration of cryogenic veto systems with multi-qubit chips to mitigate muon-induced errors.

Mariani, Ambra [INFN, Rome] (ORCID:000000028184857↗
DOE OSTI2020

Self-sustainable protonic ceramic electrochemical cells using a triple conducting electrode for hydrogen and power production

The protonic ceramic electrochemical cell (PCEC) is an emerging and attractive technology that converts energy between power and hydrogen using solid oxide proton conductors at intermediate temperatures. To achieve efficient electrochemical hydrogen and power production with stable operation, highly robust and durable electrodes are urgently desired to facilitate water oxidation and oxygen reduction reactions, which are the critical steps for both electrolysis and fuel cell operation, especially at reduced temperatures. In this study, a triple conducting oxide of PrNi 0.5 Co 0.5 O 3-δ perovskite is developed as an oxygen electrode, presenting superior electrochemical performance at 400-600°C. More importantly, the self-sustainable and reversible operation is successfully demonstrated by converting the generated hydrogen in electrolysis mode to electricity without any hydrogen addition. The excellent electrocatalytic activity is attributed to the considerable proton conduction, as confirmed by hydrogen permeation experiment, remarkable hydration behavior and computations.

08 HYDROGEN↗
DOE OSTI2025

High-energy X-ray imaging with a Germanium MM-PAD hybrid pixel detector

Germanium is a high-Z sensor material with excellent energy resolution and attractive properties for high-energy photon detection. Despite its advantages, the need for cryogenic operation and challenges in the fabrication of pixelated high-purity germanium have hindered the development of segmented detectors. We report on the fabrication and performance of a germanium imaging detector with 150 μm pixel pitch hybridized to the MM-PAD ASIC. The detector was capable of high-resolution radiographic imaging and has a fast temporal response. Additionally, we describe the detector's upper operating temperature limits using both the MM-PAD and MARS ASICs, achieving stable operation up to 130 K and 190 K, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2020

First operation of the KATRIN experiment with tritium

The determination of the neutrino mass is one of the major challenges in astroparticle physics today. Direct neutrino mass experiments, based solely on the kinematics of β -decay, provide a largely model-independent probe to the neutrino mass scale. The Karlsruhe Tritium Neutrino (KATRIN) experiment is designed to directly measure the effective electron antineutrino mass with a sensitivity of 0.2 eV (90 % CL). In this work we report on the first operation of KATRIN with tritium which took place in 2018. During this commissioning phase of the tritium circulation system, excellent agreement of the theoretical prediction with the recorded spectra was found and stable conditions over a time period of 13 days could be established. These results are an essential prerequisite for the subsequent neutrino mass measurements with KATRIN in 2019.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Novel Full-Ceramic Multi-Tubular Membrane Systems for Pre-Combustion CO2 Capture with Simultaneous H2 Production: Fabrication, Performance Testing, and 3D CFD Modeling

Inorganic membranes show promise for application in pre-combustion CO2 capture with simultaneous H2 production. State-of-the-art systems for use under high temperature and pressure conditions consist of multiple membrane tube bundles prepared in a "candle-filter" configuration, in which the membrane tubes are open at one end and sealed at the other. This configuration is used for practical reasons, specifically the need to minimize potential problems due to thermal expansion mismatch, at high temperatures, between the ceramic tube bundle and the steel housing. The primary technical problem with the candle-filter configuration for use in commercial-scale installations is the inability to purge the permeate side (typically the tube side), a feature that is crucial for high H2 recovery. In this study, we fabricated dual-end open, commercial-size ceramic multiple-tube bundles made of zeolite, palladium (Pd), and carbon molecular sieve (CMS) membranes that enable permeate-side (tube-side) purge for gas separation applications. Experimental gas separation data with these membrane bundles under harsh operating conditions (temperatures up to 350 and pressures up to 800 psig), to be presented at the meeting, manifest excellent performance. Parallel to the membrane bundle construction and testing efforts, we have also developed a detailed 3D CFD modeling package using COMSOL Multiphysics software to gain more insight into the effect on the H2 purity and recovery of the detailed geometry of the multi-tubular membrane system, including the number of tubes used, their dimensions, and placement in the bundle, as well as the number, type, and positioning of internal baffles and other flow-enhancement accessories. The CFD package is validated with experimental data from different systems (1-tube, 3-tube, and 19-tube bundles), and shows high accuracy in predicting the experimental results (<5 % error in all cases). The results of our study show that the detailed internal geometry of these multi-tubular membrane systems has a considerable impact on the performance of the system as the flow maldistribution within the shell-side can substantially decrease (>40%) the H2 recovery.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2023

Reversible solid oxide cells: Early performance and microstructural evolution during electrolysis and switched mode operation

Incorporating more renewables into our energy mix will require a diversity of technological solutions. Reversible solid oxide cell systems (RSOCs) operating reversibly between fuel cell and electrolysis modes with high round-trip efficiencies offer one such solution. However, questions remain about the stability of the oxygen and fuel electrodes under reversible operation. Here, in this study, single cells with the configuration Ni-YSZ|YSZ|GDC10|NNO-NDC50|NNO are operated by reversible cycling under potentiostatic conditions. Test conditions are chosen to be representative of average stack conditions that are likely to be encountered during operation of a stack constructed of such cells. The results of reversible cycling over 500 h (21 cycles) are compared with operating the cells under potentiostatic conditions in the electrolysis-only mode (i.e., without cycling). Voltage-current density (DC), AC complex impedance spectroscopy, distribution of relaxation times (DRT) analysis, and scanning electron microscopy (SEM) indicate excellent reversibility and stability of the neodymium nickelate-based oxygen electrodes in both electrolysis and reversible cycling modes. Degradation behavior is attributed to the loss and coarsening of connected Ni particles in the fuel electrode, particularly in the active layer. However, reversible operation mitigates this degradation compared to operation in the electrolysis-only (SOEC-only) mode.

25 ENERGY STORAGE↗
DOE OSTI2020

Enabling Stable High‐Voltage LiCoO 2 Operation by Using Synergetic Interfacial Modification Strategy

Abstract Structural and interfacial instability of the LiCoO 2 cathode under a voltage exceeding 4.5 V (vs Li/Li + ) severely hinders its practical applications for high‐energy‐density lithium batteries. Herein, a modified electrolyte with nitriles (suberonitrile or 1,3,6‐hexanetricarbonitrile) and fluoroethylene carbonate (FEC) coadditives is demonstrated to form an ultrathin and uniform interface layer on LiCoO 2 cathode under a synergetic effect. As such, LiCoO 2 /Li cells display excellent cyclability at a cutoff voltage of 4.6 V with a capacity retention over 72% after 300 cycles and 60% after 200 cycles at 30 and 55 °C, respectively, even achieving operation at a high current rate (10 C) upon 500 cycles as compared to the controls with fast‐falling capacity to zero. Furthermore, an adsorption‐coordination mechanism between nitriles and cobalt and synergetic effect of coadditives are explored by the alliance of spectroscopic analysis and theoretical calculations. The contributed lone‐pairs on the N 2p orbital of nitriles in coordination lowers the real oxidation state of Co 3+/4+ so that it decreases its catalysis on electrolytes, and the synergy from nitrile‐derived species regulates FEC to form an LiF‐containing electron‐insulated interface layer. This work shares a new insight to nitriles with the synergy of coadditives and paves a way to refine (ultra)high‐voltage LiCoO 2 cathode for high‐energy‐density energy storages.

Yang, Xuerui↗
DOE OSTI2020

Validation and application of a multiphase CFD model for hydrodynamics, temperature field and RTD simulation in a pilot-scale biomass pyrolysis vapor phase upgrading reactor

Accurate prediction of transport phenomena is critical for VPU reactor design, optimization, and scale-up. The current study focused on the validation and application of a multiphase CFD model within an open-source code MFiX for hydrodynamics, temperature field, and residence time distribution (RTD) simulation in a non-reacting circulating fluidized bed riser for biomass pyrolysis vapor phase upgrading (VPU). First, an Eulerian-Eulerian approach three-dimensional CFD model was employed to simulate the pilot-scale VPU riser on the supercomputer Joule. Excellent quantitative agreement between experimental and simulated results was achieved for pressure drops and temperature field in a range of operating conditions. Then the validated multiphase CFD model was applied to predict gas and solid residence time distributions (RTDs) since prediction and analysis of RTD is an important tool to study the complex multiphase flow behavior and mixing inside chemical reactors. The predictions show that solid mean residence time is 3.5 times the gas residence time; the solid RTD is more sensitive to the process gas flow rate than the solids circulation rate.

09 BIOMASS FUELS↗
DOE OSTI2022

Evaluation of crystalline quality of traveling heater method (THM) grown Cd0.9Zn0.1Te0.98Se0.02 crystals

Because of its excellent opto-electronic properties, CdZnTe (CZT) has been the material of choice for x- and gamma-ray detectors operable at room temperature. CZT is the leading commercially available room-temperature radiation detector material today. Although much progress has been made over the past three decades, today's CZT crystals still face certain challenges, especially the presence of the performance-limiting materials defects and the associated relatively high production cost. In this regard, CdxZn1−xTeySe1−y (CZTS) is emerging as a next-generation compound semiconductor, which overcomes some of the limitations of CZT technology for the stated applications. Here, we conducted a study to evaluate the crystalline quality of the traveling heater method grown CZTS with an optimized alloy composition, i.e., Cd0.9Zn0.1Te0.98Se0.02. The as-grown samples were evaluated by low-temperature photoluminescence (PL) spectroscopy and high-resolution x-ray diffraction using the synchrotron light source at Brookhaven National Laboratory. The full width at half maximum of both the PL and x-ray rocking curves was observed to be broadened due to the lattice disorder of the quaternary compound, eventually degrading the crystalline quality. This was consistent with density functional theory calculations.

Roy, U. N. (ORCID:0000000282089680)↗