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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Design principles for electronic charge transport in solution-processed vertically stacked 2D perovskite quantum wells

State-of-the-art quantum-well-based devices such as photovoltaics, photodetectors, and light-emission devices are enabled by understanding the nature and the exact mechanism of electronic charge transport. Ruddlesden–Popper phase halide perovskites are two-dimensional solution-processed quantum wells and have recently emerged as highly efficient semiconductors for solar cell approaching 14% in power conversion efficiency. However, further improvements will require an understanding of the charge transport mechanisms, which are currently unknown and further complicated by the presence of strongly bound excitons. Here, we unambiguously determine that dominant photocurrent collection is through electric field-assisted electron–hole pair separation and transport across the potential barriers. This is revealed by in-depth device characterization, coupled with comprehensive device modeling, which can self-consistently reproduce our experimental findings. These findings establish the fundamental guidelines for the molecular and device design for layered 2D perovskite-based photovoltaics and optoelectronic devices, and are relevant for other similar quantum-confined systems.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Influence of particle size, cycling rate and temperature on the lithiation process of anatase TiO 2

The nature of a phase transition plays an important role in controlling the kinetics of reaction of an electrode material in a lithium-ion battery. The actual phase transition path can be affected by particle size and cycling rate. In this study, we investigated the phase transition process during the electrochemical Li intercalation of anatase TiO 2 as a function of particle size (25 nm and 100 nm), cycling rate (1C, 2C, 5C, 10C, 20C) and temperature (room temperature and 80 °C) by in situ synchrotron X-ray diffraction. The phase transition was found to be affected by the particle size: the 100 nm particles react simultaneously via a conventional nucleation and growth, i.e. two-phase, mechanism, while the 25 nm particles react sequentially via a two-phase mechanism. The Li miscibility gap decreases with increasing cycling rate, yet the phase separation was not suppressed even at a cycle rate of 20C. An increase in temperature from room temperature to 80 °C significantly improves the electrode's electrochemical performance despite undergoing a two-phase reaction. The failure to observe a continuous structural transition from tetragonal TiO 2 to orthorhombic Li 0.5 TiO 2 even at high rates and elevated temperature was attributed to the high energy barrier of a continuous phase transition path.

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

Tuning electrochemical and transport processes to achieve extreme performance and efficiency in solid oxide cells

Solid oxide cells (SOCs) have important applications as fuel cells and electrolyzers. The application for storage of renewable electricity is also becoming increasingly relevant; however, it is difficult to meet stringent area-specific resistance (ASR) and long-term stability targets needed to achieve required efficiency and cost. Here we show a new SOC that utilizes a very thin Gd-doped ceria (GDC)/yttria-stabilized zirconia (YSZ) bi-layer electrolyte, Ni–YSZ cell support with enhanced porosity, and electrode surface modification using PrO x and GDC nanocatalysts to achieve unprecedented low ASR values < 0.1 Ω cm 2 , fuel cell power density ~3 W cm –2 , and electrolysis current density ~4 A cm –2 at 800 °C. Besides this exceptionally high performance, fuel cell and electrolysis life tests suggest very promising stability in fuel cell and steam electrolysis modes. Furthermore, electrochemical impedance spectroscopy analysis done using a novel impedance subtraction method shows how rate-limiting electrode processes are impacted by the new SOC materials and design.

25 ENERGY STORAGE↗
DOE OSTI2021

Mechanistic Investigation of Redox Processes in Zn-MnO2 battery in Mild Aqueous Electrolytes

Zinc-MnO2 based batteries have acquired attention for grid-level applications, due to impressive theoretical performance, cost effectiveness and intrinsic safety. However, there are still many challenges that remain elusive due to the complex and controversial mechanisms of operation that hinders commercialization. In this work, the detailed redox processes that occur at the cathode during Zn-MnO2 battery operation are elucidated. Using a blend of structural and electrochemical techniques, the redox pairs that occur during operation are mechanistically studied while also showcasing the true impact of the electrolyte additive (0.1 M MnSO4) in a 1 M ZnSO4 electrolyte. An electrochemical quartz-crystal microbalance (EQCM) has been leveraged to reveal the effect of zinc hydroxy sulfate salt (Zn4SO4(OH)6·nH2O) and zinc manganese oxide (ZnxMnyOz) dissolution/deposition, which are believed to be major components during discharge and charge conditions. . These results provide insight not currently available, allowing a holistic view of the electrochemical reaction mechanisms during battery operation.

Rodriguez Perez, Ismael A.↗
DOE OSTI2014

A water-processable organic electron-selective layer for solution-processed inverted organic solar cells

A triazine- and pyridinium-containing water-soluble material of 1,1′,1″-(4,4′,4″-(1,3,5-triazine-2,4,6-triyl)tris(benzene-4,1-diyl)) tris(methylene)tripyridinium bromide (TzPyBr) was developed as an organic electron-selective layer in solution-processed inverted organic solar cells due to its strong anti-erosion capacity against non-polar organic solvents commonly used for the active layer. Ohmic-like contact with the adjacent active materials like fullerene derivatives is speculated to be formed, as confirmed by the work-function measurements with scanning Kelvin probe and ultraviolet photoelectron spectroscopy techniques. Besides, considering the deep highest occupied molecular orbital energy level of TzPyBr, excellent hole-blocking property of the electron-selective layer is also anticipated. The inverted organic photovoltaic devices based on the TzPyBr/ITO (indium tin oxide) bilayer cathode exhibit dramatically enhanced performance compared to the control devices with bare ITO as the cathode and even higher efficiency than the conventional type devices with ITO and Al as the electrodes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Analytical solutions of the planar cyclic voltammetry process for two soluble species with equal diffusivities and fast electron transfer using the method of eigenfunction expansions

Cyclic voltammetry is a powerful tool that is used for characterizing electrochemical processes. Models of cyclic voltammetry take into account the mass transport of species and the kinetics at the electrode surface. Analytical solutions of these models are not well-known due to the complexity of the boundary conditions. In this study we present closed form analytical solutions of the planar voltammetry model for two soluble species with fast electron transfer and equal diffusivities using the eigenfunction expansion method. Our solution methodology does not incorporate Laplace transforms and yields good agreement with the numerical solution. This solution method can be extended to cases that are more general and may be useful for benchmarking purposes.

36 MATERIALS SCIENCE↗
DOE OSTI2015

An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units

We recently presented an algorithm for state-averaged complete active space self-consistent field (SA-CASSCF) orbital optimization that capitalizes on sparsity in the atomic orbital basis set to reduce the scaling of computational effort with respect to molecular size. Here, we extend those algorithms to calculate the analytic gradient and nonadiabatic coupling vectors for SA-CASSCF. Combining the low computational scaling with acceleration from graphical processing units allows us to perform SA-CASSCF geometry optimizations for molecules with more than 1000 atoms. The new approach will make minimal energy conical intersection searches and nonadiabatic dynamics routine for molecular systems with O(10{sup 2}) atoms.

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

A fully coupled thermal–microstructural–mechanical finite element process model for directed energy deposition additive manufacturing of Ti–6Al–4V

A fully coupled thermal–microstructural–mechanical finite element modelling framework is developed to investigate the distortion and residual stresses during directed energy deposition (DED) of multi-phase Ti–6Al–4V alloy. The Johnson–Cook constitutive model is used to predict the yield strength of each phase as a function of strain, strain rate and temperature where the flow stress is calculated by a linear mixing rule based on the volumetric phase fractions. A thin-walled rectangular sample is chosen as the reference geometry and the results are compared with experimentally measured in situ thermal history and distortion data, where a reasonable agreement is achieved. The proposed modelling framework with physics-based material constitutive model provides useful information for a better understanding of process–microstructure–property relations in additive manufacturing by DED.

Tunay, Merve↗
DOE OSTI2015

Measurement of initial-state–final-state radiation interference in the processes e + e – → μ + μ – γ and e + e – → π + π – γ [Measurement of ISR-FSR interference in the processes e + e – → μ + μ – γ and e + e – → π + π – γ ]

Charge asymmetry in the processes e + e – → μ + μ – γ and e + e – → π + π – γ is measured using 232 fb –1 of data collected with the BABAR detector at e + e – center-of-mass energies near 10.58 GeV. An observable is introduced and shown to be very robust against detector asymmetries while keeping a large sensitivity to the physical charge asymmetry that results from the interference between initial- and final-state radiation (FSR). The asymmetry is determined as a function of the invariant mass of the final-state tracks from production threshold to a few GeV/c 2 . It is compared to the expectation from QED for e + e – → μ + μ – γ, and from theoretical models for e + e – → π + π – γ. A clear interference pattern is observed in e + e – → π + π – γ, particularly in the vicinity of the f 2 (1270) resonance. As a result, the inferred rate of lowest-order FSR production is consistent with the QED expectation for e + e – → μ + μ – γ, and is negligibly small for e + e – → π + π – γ.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Shock compaction heating and collisional processes in the production of type 3 ordinary chondrites: Lessons from the (nearly) unique L3 chondrite melt breccia Northwest Africa 8709

Abstract Northwest Africa (NWA) 8709 is a rare example of a type 3 ordinary chondrite melt breccia and provides critical information for the shock compaction histories of chondrites. An L3 protolith for NWA 8709 is inferred on the basis of oxygen isotope composition, elemental composition, diverse mineral chemistry, and overall texture. NWA 8709 is among the most strongly shocked type 3 chondrites known, and experienced complete melting of the matrix and partial melting of chondrules. Unmelted phases underwent FeO reduction and partial homogenization, with reduction possibly occurring by reaction of olivine and low‐Ca pyroxene with an S‐bearing gas that was produced by vaporization. Chondrules and metal grains became foliated by uniaxial compaction, and during compression, chondrules and fragments became attached to form larger clumps. This process, and possibly also melt incorporation into chondrules to cause “inflation,” may have contributed to anomalously large chondrule sizes in NWA 8709. The melt breccia character is attributed to strong shock affecting a porous precursor. Data‐model comparisons suggest that a precursor with 23% porosity that was impacted by a 3 km/s projectile could have produced the meteorite. The rarity of other type 3 ordinary chondrite melt breccias implies that the immediate precursors to such chondrites were lower in porosity than the NWA 8709 precursor, or experienced weaker shocks. Altogether, the data imply a predominantly “quiet” dynamical environment to form most type 3 ordinary chondrites, with compaction occurring in a series of relatively weak shock events.

Ruzicka, Alex M.↗
DOE OSTI2023

NSO Processing Scripts (NSO wind loading data set processing scripts) [SWR-23-86]

NREL conducted comprehensive field measurements of the atmospheric turbulent wind conditions and the resulting structural wind loads on parabolic troughs at the Nevada Solar One plant from October 2021 to June, 2023. The measurement set-up included meteorological masts and structural load sensors on four trough rows. Additionally, NREL commissioned a lidar scanning the horizontal plane over the trough field. The high-resolution data set, characterizing the complex flow field and resulting structural loads, is available at https://data.openei.org/submissions/5938. The processing routines published here were used to create the data from the instruments' raw data.

Egerer, Ulrike↗
DOE OSTI2014

Scanning ARM Cloud Radars. Part II: Data Quality Control and Processing

The Scanning ARM Cloud Radars (SACR’s) are the primary instruments for documenting the four-dimensional structure and evolution of clouds within a 20-30 km radius from the ARM fixed and mobile sites. Here, the post-processing of the calibrated SACR measurements is discussed. First, a feature mask algorithm that objectively determines the presence of significant radar returns is described. The feature mask algorithm is based on the statistical properties of radar receiver noise. It accounts for atmospheric emission and is applicable even for SACR profiles with few or no signal-free range gates. Using the nearest-in-time atmospheric sounding, the SACR radar reflectivities are corrected for gaseous attenuation (water vapor and oxygen) using a line-by-line absorption model. Despite having a high pulse repetition frequency, the SACR has a narrow Nyquist velocity limit and thus Doppler velocity folding is commonly observed. An unfolding algorithm that makes use of a first guess for the true Doppler velocity using horizontal wind measurements from the nearest sounding is described. The retrieval of the horizontal wind profile from the HS-RHI SACR scan observations and/or nearest sounding is described. The retrieved horizontal wind profile can be used to adaptively configure SACR scan strategies that depend on wind direction. Several remaining challenges are discussed, including the removal of insect and second-trip echoes. The described algorithms significantly enhance SACR data quality and constitute an important step towards the utilization of SACR measurements for cloud research.

climate↗
DOE OSTI2015

Rolling Process Modeling Report. Finite-Element Model Validation and Parametric Study on various Rolling Process parameters

Pacific Northwest National Laboratory (PNNL) has been investigating manufacturing processes for the uranium-10% molybdenum alloy plate-type fuel for high-performance research reactors in the United States. This work supports the U.S. Department of Energy National Nuclear Security Administration’s Office of Material Management and Minimization Reactor Conversion Program. This report documents modeling results of PNNL’s efforts to perform finite-element simulations to predict roll-separating forces for various rolling mill geometries for PNNL, Babcock & Wilcox Co., Y-12 National Security Complex, Los Alamos National Laboratory, and Idaho National Laboratory. The model developed and presented in a previous report has been subjected to further validation study using new sets of experimental data generated from a rolling mill at PNNL. Simulation results of both hot rolling and cold rolling of uranium-10% molybdenum coupons have been compared with experimental results. The model was used to predict roll-separating forces at different temperatures and reductions for five rolling mills within the National Nuclear Security Administration Fuel Fabrication Capability project. This report also presents initial results of a finite-element model microstructure-based approach to study the surface roughness at the interface between zirconium and uranium-10% molybdenum.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗