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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Dehalogenation of electrochemical processing salt simulants with ammonium phosphates and immobilization of salt cations in an iron phosphate glass waste form

This study demonstrates the conversion of simulated pyroprocessing salt wastes [i.e., ER(SF) and ERV2] into chemically durable iron phosphate glass waste forms through reactions with ammonium hydrogen phosphate precursors [i.e., NH4H2PO4 and (NH4)2HPO4] and added Fe2O3. The reaction of the salt simulants with the phosphate precursors resulted in dehalogenation of the salt through the production of NH4Cl and NH4I (along with water), of which the NH4Cl can be used to produce UCl3 oxidant for use in the electrorefiner during pyroprocessing. These iron phosphate glasses contain a notably higher waste loading than the baseline glass-bonded sodalite ceramic waste form, which requires about 70 vol% sodalite to accommodate Cl from the salt, because they are dehalogenated prior to vitrification. The high waste loadings coupled with higher bulk densities (~3×103 kg/m3) than glass-bonded sodalite (~2.3×103 kg/m3) mean that these glasses have a higher storage volume, i.e., the volume required to immobilize a given mass of waste. The iron phosphate glass waste forms were characterized using a variety of techniques including physical property measurements and chemical durability testing. Following initial testing, a proof-of-concept demonstration was conducted to show that the NH4Cl generated from this process could be used to produce UCl3 using depleted uranium dendrites as a feedstock.

phosphate glass, pyroprocessing, waste forms, salt↗
DOE OSTI2015

Translational diffusion of water inside hydrophobic carbon micropores studied by neutron spectroscopy and molecular dynamics simulation

When water molecules are confined to nanoscale spacings, such as in the nanometer-size pores of activated carbon fiber (ACF), their freezing point gets suppressed down to very low temperatures (~150 K), leading to a metastable liquid state with remarkable physical properties. Here we have investigated the ambient pressure diffusive dynamics of water in microporous Kynol ACF-10 (average pore size ~11.6 Å, with primarily slit-like pores) from temperature T = 280 K in its stable liquid state down to T = 230 K into the metastable supercooled phase. The observed characteristic relaxation times and diffusion coefficients are found to be, respectively, higher and lower than those in bulk water, indicating a slowing down of the water mobility with decreasing temperature. The observed temperature-dependent average relaxation time (${{\tau}}$) when compared to previous findings indicate that it is the width of the slit pores-not their curvature-that primarily affects the dynamics of water for pore sizes larger than 10 Å. The experimental observations are compared to complementary molecular dynamics simulations of a model system, in which we studied the diffusion of water within the 11.6 Å gap of two parallel graphene sheets. We find generally a reasonable agreement between the observed and calculated relaxation times at the low momentum transfer Q (Q ≤ 0.9 Å -1) . At high Q, however, where localized dynamics becomes relevant, this ideal system does not satisfactorily reproduce the measurements. Consequently, the simulations are compared to the experiments at low Q, where the two can be best reconciled. The best agreement is obtained for the diffusion parameter D associated with the hydrogen-site when a representative stretched exponential function, rather than the standard bimodal exponential model, is used to parametrize the self-correlation function I (Q,t).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Preparation, Applications, and Digital Simulation of Carbon Interdigitated Array Electrodes

Carbon interdigitated array (IDA) electrodes with features sizes down to 1.2 μm were fabricated by controlled pyrolysis of patterned photoresist. Cyclic voltam-metry of reversible redox species produced the expected steady-state currents. The collection efficiency depends on the IDA electrode spacing, which ranged from around 2.7 to 16.5 μm, with the smaller dimensions achieving higher collection efficiencies of up to 98%. The signal amplification because of redox cycling makes it possible to detect species at relatively low concentrations (10–5 molar) and the small spacing allows detection of transient electrogenerated species with much shorter lifetimes (submillisecond). Digital simulation software that accounts for both the width and height of electrode elements as well as the electrode spacing was developed to model the IDA electrode response. The simulations are in quantitative agreement with experimental data for both a simple fast one electron redox reaction and an electron transfer with a following chemical reaction at the IDAs with larger gaps whereas currents measured for the smallest IDA electrodes, that were larger than the simulated currents, are attributed to convection from induced charge electrokinetic flow. This work was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the Department of Energy, Office of Science Office of Basic Energy Sciences.

Liu, Fei↗
DOE OSTI2016

Diagnosing Model Errors in Simulation of Solar Radiation on Inclined Surfaces

Transposition models have been widely used in the solar energy industry to simulate solar radiation on inclined PV panels. Following numerous studies comparing the performance of transposition models, this paper aims to understand the quantitative uncertainty in the state-of-the-art transposition models and the sources leading to the uncertainty. Our results show significant differences between two highly used isotropic transposition models with one substantially underestimating the diffuse plane-of-array (POA) irradiances when diffuse radiation is perfectly isotropic. In the empirical transposition models, the selection of empirical coefficients and land surface albedo can both result in uncertainty in the output. This study can be used as a guide for future development of physics-based transposition models.

14 SOLAR ENERGY↗
DOE OSTI2018

Variable Time-Step Implementation for Rapid Quasi-Static Time-Series (QSTS) Simulations of Distributed PV

Distribution system analysis with high penetrations of distributed PV require quasi-static time-series (QSTS) analysis to model the variability introduced on the distribution system, but current QSTS algorithms are prohibitively burdensome and computationally intensive. This paper proposes a variable timestep algorithm to calculate the critical time periods when QSTS simulations should be solved at higher or lower time-resolution and to backtrack for any critical periods that were missed. This variable time-step solver is a new method of performing timeseries simulations with high accuracy while performing the simulation more than 50 times faster. The scalability of the algorithm is demonstrated using a real utility distribution system model with thousands of buses.

14 SOLAR ENERGY↗
NASA NTRS1978

Mathematical simulation of power conditioning systems. Volume 1: Simulation of elementary units. Report on simulation methodology

Methods and algorithms used for the simulation of elementary power conditioning units buck, boost, and buck-boost, as well as shunt PWM are described. Definitions are given of similar converters and reduced parameters. The various parts of the simulation to be carried out are dealt with; local stability, corrective network, measurements of input-output impedance and global stability. A simulation example is given.

Prajous, R.↗
DOE OSTI2015

Two dimensional numerical simulations of carrier dynamics during time-resolved photoluminescence decays in two-photon microscopy measurements in semiconductors

We use two-dimensional numerical simulations to analyze high spatial resolution time-resolved spectroscopy data. This analysis is applied to two-photon excitation time-resolved photoluminescence (2PE-TRPL) but is broadly applicable to all microscopic time-resolved techniques. By solving time-dependent drift-diffusion equations, we gain insight into carrier dynamics and transport characteristics. Accurate understanding of measurement results establishes the limits and potential of the measurement and enhances its value as a characterization method. Diffusion of carriers outside of the collection volume can have a significant impact on the measured decay but can also provide an estimate of carrier mobility as well as lifetime. In addition to material parameters, the experimental conditions, such as spot size and injection level, can impact the measurement results. Although small spot size provides better resolution, it also increases the impact of diffusion on the decay; if the spot size is much smaller than the diffusion length, it impacts the entire decay. By reproducing experimental 2PE-TRPL decays, the simulations determine the bulk carrier lifetime from the data. The analysis is applied to single-crystal and heteroepitaxial CdTe, material important for solar cells, but it is also applicable to other semiconductors where carrier diffusion from the excitation volume could affect experimental measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Evaluation of the constant potential method in simulating electric double-layer capacitors

A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge on each of the electrode atoms, which ignores the electrode response to local charge fluctuations in the electrolyte solution. In this work, we evaluate and compare this Fixed Charge Method (FCM) with the more realistic Constant Potential Method (CPM), [S. K. Reed et al., J. Chem. Phys. 126, 084704 (2007)], in which the electrode charges fluctuate in order to maintain constant electric potential in each electrode. For this comparison, we utilize a simplified LiClO{sub 4}-acetonitrile/graphite EDLC. At low potential difference (ΔΨ ⩽ 2 V), the two methods yield essentially identical results for ion and solvent density profiles; however, significant differences appear at higher ΔΨ. At ΔΨ ⩾ 4 V, the CPM ion density profiles show significant enhancement (over FCM) of “inner-sphere adsorbed” Li{sup +} ions very close to the electrode surface. The ability of the CPM electrode to respond to local charge fluctuations in the electrolyte is seen to significantly lower the energy (and barrier) for the approach of Li{sup +} ions to the electrode surface.

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

Large-eddy simulations of the Northeastern US coastal marine boundary layer

In this study, large eddy simulations (LES) of offshore boundary layers near the Nantucket coast are performed using Nalu-Wind. The marine boundary layer conditions are chosen to match the predominantly unstable and neutral conditions measured by the Cape Wind platform. The appropriate domain, resolution, and boundary condition settings required for the LES are established through this work. Differences between stable and unstable cases are found in the wind speed profiles, averaged statistics, and wind spectra, and explained in terms of stratification effects.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

EXAMINING THE ACCURACY OF ASTROPHYSICAL DISK SIMULATIONS WITH A GENERALIZED HYDRODYNAMICAL TEST PROBLEM

We discuss a generalization of the classic Keplerian disk test problem allowing for both pressure and rotational support, as a method of testing astrophysical codes incorporating both gravitation and hydrodynamics. We argue for the inclusion of pressure in rotating disk simulations on the grounds that realistic, astrophysical disks exhibit non-negligible pressure support. We then apply this test problem to examine the performance of various smoothed particle hydrodynamics (SPH) methods incorporating a number of improvements proposed over the years to address problems noted in modeling the classical gravitation-only Keplerian disk. We also apply this test to a newly developed extension of SPH based on reproducing kernels called CRKSPH. Counterintuitively, we find that pressure support worsens the performance of traditional SPH on this problem, causing unphysical collapse away from the steady-state disk solution even more rapidly than the purely gravitational problem, whereas CRKSPH greatly reduces this error.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

FEMA Asteroid Impact Tabletop Exercise Simulations

We describe the computational simulations and damage assessments that we provided in support of a tabletop exercise (TTX) at the request of NASA's Near-Earth Objects Program Office. The overall purpose of the exercise was to assess leadership reactions, information requirements, and emergency management responses to a hypothetical asteroid impact with Earth. The scripted exercise consisted of discovery, tracking, and characterization of a hypothetical asteroid; inclusive of mission planning, mitigation, response, impact to population, infrastructure and GDP, and explicit quantification of uncertainty. Participants at the meeting included representatives of NASA, Department of Defense, Department of State, Department of Homeland Security/Federal Emergency Management Agency (FEMA), and the White House. The exercise took place at FEMA headquarters. Sandia's role was to assist the Jet Propulsion Laboratory (JPL) in developing the impact scenario, to predict the physical effects of the impact, and to forecast the infrastructure and economic losses. We ran simulations using Sandia's CTH hydrocode to estimate physical effects on the ground, and to produce contour maps indicating damage assessments that could be used as input for the infrastructure and economic models. We used the FASTMap tool to provide estimates of infrastructure damage over the affected area, and the REAcct tool to estimate the potential economic severity expressed as changes to GDP (by nation, region, or sector) due to damage and short-term business interruptions.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2015

Hydrophobic pillared square grids for selective removal of CO 2 from simulated flue gas

Capture of CO2 from flue gas is considered to be a feasible approach to mitigate the effects of anthropogenic emission of CO2. Herein we report that an isostructural family of metal organic materials (MOMs) of general formula [M(linker)(2)(pillar)], linker = pyrazine, pillar = hexaflourosilicate and M = Zn, Cu, Ni and Co exhibits highly selective removal of CO2 fromdry and wet simulated flue gas. Two members of the family, M = Ni and Co, SIFSIX-3-Ni and SIFSIX-3-Co, respectively, are reported for the first time and compared with the previously reported Zn and Cu analogs.

Elsaidi, Sameh K.↗
DOE OSTI2023

Investigation of Farm-to-Farm Interactions and Blockage Effects from AWAKEN using Large-Scale Numerical Simulations

A large-scale numerical computation of five wind farms was performed as a part of the American Wake Experiment (AWAKEN). This high-fidelity computation used the ExaWind/AMR-Wind LES solver to simulate a 100km × 100km domain containing 541 turbines under unstable atmospheric conditions matching previous measurements. The turbines were represented by Joukowski and OpenFAST coupled actuator disk models. Results of this qualitative comparison illustrate the interactions with wind farms with large scale ABL structures in the flow, as well as the extent of downstream wake penetration in the flow and blockage effects around wind farms.

Cheung, Lawrence C.↗