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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Bidirectional reflection of semitransparent polytetrafluoroethylene (PTFE) sheets on a silver film

In our recent work, record-high solar reflectance (exceeding 99%) has been demonstrated by placing a layer of highly scattering, semitransparent polytetrafluoroethylene (PTFE) sheet on top of a silver film. This can significantly improve the performance of daytime radiative cooling system. Although a PTFE slab of 10-mm thick acts as an excellent diffuse reflector, it is unclear how this dual-layer structure made of a thin PTFE on a mirror-like reflector will alter the bidirectional reflection. Here, we report measurements of the bidirectional reflectance distribution function (BRDF) of the dual-layer structure using a laser scatterometer at the wavelength of 635 nm. Measurements of the BRDF and the bidirectional transmittance distribution function (BTDF) of free-standing PTFE sheets are also performed. The measured BRDF for a PTFE sheet as thin as 236 μm on Ag is essentially diffuse except at large incidence angles. A Monte Carlo ray-tracing method incorporating both surface scattering and volumetric scattering is developed to theoretically model the BRDF in order to elucidate the underlying mechanisms. Finally, the numerical model captures the main features and can be used to study the bidirectional properties for PTFE sheets thinner than what is experimentally available.

42 ENGINEERING↗
DOE OSTI2023

The Role of Surface Hydroxyls in the Mobility of Carboxylates on Surfaces: Dynamics of Acetate on Anatase TiO 2 (101)

The dynamics of reactive intermediates are important in catalysis for understanding transient species, which can drive reactivity and the transport of species to reaction centers. In particular, the interplay between surface-bound carboxylic acids and carboxylates is important for numerous chemical transformations, including CO 2 hydrogenation and ketonization. Here, we investigate the dynamics of acetic acid on anatase TiO 2 (101) using scanning tunneling microscopy experiments and density functional theory calculations. We demonstrate the concomitant diffusion of bidentate acetate and a bridging hydroxyl and provide evidence for the transient formation of molecular monodentate acetic acid. The diffusion rate is strongly dependent on the position of hydroxyl and adjacent acetate(s). A facile three-step diffusion process is proposed consisting of acetate and hydroxyl recombination, acetic acid rotation, and acetic acid dissociation. Here this study clearly demonstrates that the dynamics of bidentate acetate could be important in forming monodentate species, which are proposed to drive selective ketonization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Pyroelectric field assisted ion migration induced by ultraviolet laser irradiation and its impact on ferroelectric domain inversion in lithium niobate crystals

The impact of UV laser irradiation on the distribution of lithium ions in ferroelectric lithium niobate single crystals has been numerically modelled. Strongly absorbed UV radiation at wavelengths of 244–305 nm produces steep temperature gradients which cause lithium ions to migrate and result in a local variation of the lithium concentration. In addition to the diffusion, here the pyroelectric effect is also taken into account which predicts a complex distribution of lithium concentration along the c-axis of the crystal: two separated lithium deficient regions on the surface and in depth. The modelling on the local lithium concentration and the subsequent variation of the coercive field are used to explain experimental results on the domain inversion of such UV treated lithium niobate crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electron kinetics in a positive column of AC discharges in a dynamic regime

Abstract We have performed hybrid kinetic-fluid simulations of a positive column in alternating current (AC) argon discharges over a range of driving frequencies f and gas pressure p for the conditions when the spatial nonlocality of the electron energy distribution function (EEDF) is substantial. Our simulations confirmed that the most efficient conditions of plasma maintenance are observed in the dynamic regime when time modulations of mean electron energy (temperature) are substantial. The minimal values of the root mean square electric field and the electron temperature have been observed at f/p values of about 3 kHz Torr −1 in a tube of radius R = 1 cm. The ionization rate and plasma density reached maximal values under these conditions. The numerical solution of a kinetic equation allowed accounting for the kinetic effects associated with spatial and temporal nonlocality of the EEDF. Using the kinetic energy of electrons as an independent variable, we solved an anisotropic tensor diffusion equation in phase space. We clarified the role of different flux components during electron diffusion in phase space over surfaces of constant total energy. We have shown that the kinetic theory uncovers a more exciting and rich physics than the classical ambipolar diffusion (Schottky) model. Non-monotonic radial distributions of excitation rates, metastable densities, and plasma density have been observed in our simulations at pR > 6 Torr cm. The predicted off-axis plasma density peak in the dynamic regime has never been observed in experiments so far. We hope our results stimulate further experimental studies of the AC positive column. The kinetic analysis could help uncover new physics even for such a well-known plasma object as a positive column in noble gases.

Physics↗
DOE OSTI2025

Measurement of Zero-Frequency Fluctuations Generated by Coupling between Alfvén Modes in the JET Tokamak

We report the first experimental detection of a zero-frequency fluctuation that is pumped by an Alfvén mode in a magnetically confined plasma. Core-localized Alfvén modes of frequency inside the toroidicity-induced gap (and its harmonics) exhibit three-wave coupling interactions with a zero-frequency fluctuation. The observation of the zero-frequency fluctuation is consistent with theoretical and numerical predictions of zonal modes pumped by Alfvén modes, and is correlated with an increase in the deep core ion temperature, temperature gradient, confinement factor H 89,P , and a reduction in the main ion heat diffusivity. Despite the energetic particle transport induced by the Alfvén eigenmodes, the generation of a zero-frequency fluctuation that can suppress the turbulence leads to an overall improvement of confinement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Arbitrary Dimension Convection-Diffusion Schemes for Space-Time Discretizations

This note proposes embedding a time dependent PDE into a convection-diffusion type PDE (in one space dimension higher) with singularity, for which two discretization schemes, the classical streamline-diffusion and the EAFE (edge average finite element) one, are investigated in terms of stability and error analysis. The EAFE scheme, in particular, is extended to be arbitrary order which is of interest on its own. Numerical results, in combined space-time domain demonstrate the feasibility of the proposed approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Rapid Development of Hybrid Perovskites and Novel Tandem Architectures

Multijunction solar cells based on epitaxially grown III-V materials hold the record for solar energy power conversion efficiency (PCE). However, due to the high cost of fabricating these devices, they are typically only used for concentrator cells and space applications. The overarching goal of this project was to develop low-cost printable hybrid perovskite (HP) materials appropriate and optimized for tandem solar cells with high power conversion efficiency under “1 Sun” illumination. Key results and findings over the course of the project we: Developed higher-performance high-bandgap (1.75 eV) perovskite materials and devices. In particular, we explored tens-of-thousands of compositions for high bandgap perovskites, achieving quasi-Fermi level splitting of 1.35 eV for a 1.75 eV bandgap material. We achieved World-record open circuit voltages from single junction p-i-n devices, 1.24 V from 1.75 eV bandgap material, which is what is preferable for tandems with a PCE of 14.3% using a guanidinium/formanadinium/ cesium alloyed lead iodobromide. We also developed a series of World-record efficiency devices at higher band-gaps based on 2D/3D perovskites using PEA. Developed higher-performance low-bandgap (1.35 eV) perovskite materials and devices. In particular, we developed a 1.35 eV bandgap perovskite of composition MAPb0.5Sn0.5(I0.8Br0.2)3 and showed its superiority to MAPb0.75Sn0.25I3. High efficiency solar cells were fabricated using PEDOT:PSS and doped-ICBA as HTL and ETL, respectively. Short circuit currents of 25.7 mA/cm2 and PCEs of 17.1% were obtained. Developed mechanically stacked 4-terminal CIGS-Perovskite tandems with PCE of 18.8% and monolithic 2-terminal CIGS-Perovskite tandems with PCE of 8.5%. The low efficiency of the monolithic device is a result of the high surface roughness of the solution processed CIGS bottom cells. This is not an intrinsic problem for CIGS-perovskite tandems, but does mean that smooth evaporated or sputtered CIGS films likely need to be used, unless a polishing step is employed. Developed monolithic 2-terminal Perovskite-Perovskite tandems with a stabilized PCE of 18.5%. This was the World-record perovskite-perovskite monolithic tandems for over a year in 2017-2018. Revealed that light is not an essential component of the so-called “light-induced” phase segregation. By using charge injection in the dark and electroluminescence, we showed that the presence of electrons in the conduction band and hole in the valence band is sufficient to drive the nearly ubiquitously observed phase segregation in high bandgap perovskites. Developed a new method to simultaneously measure absolute intensity photoluminescence and photoconductivity and use them to obtain simultaneous in-situ measurement of quasi-Fermi level splitting and diffusion length. This is important since it provides a proxy for device Voc and device Jsc. In addition, 67 papers were published with support from this award that detail many more advances in the field, including numerous publications in high impact journals such as Nature Photonics, Advanced Materials, ACS Energy Letters, and Energy and Environmental Science.

14 SOLAR ENERGY↗
DOE OSTI2021

Fast multiscale contrast independent preconditioners for linear elastic topology optimization problems

The goal of this work is to present a fast and viable approach for the numerical solution of the high-contrast state problems arising in topology optimization. The optimization process is iterative, and the gradients are obtained by an adjoint analysis, which requires the numerical solution of large high-contrast linear elastic problems with features spanning several length scales. The size of the discretized problems forces the utilization of iterative linear solvers with solution time dependent on the quality of the preconditioner. The lack of clear separation between the scales, as well as the high-contrast, imposes severe challenges on the standard preconditioning techniques. Thus, here we propose new methods for the high-contrast elasticity equation with performance independent of the high-contrast and the multi-scale structure of the elasticity problem. The solvers are based on two-levels domain decomposition techniques with a carefully constructed coarse level to deal with the high-contrast and multi-scale nature of the problem. The construction utilizes spectral equivalence between scalar diffusion and each displacement block of the elasticity problems and, in contrast to previous solutions proposed in the literature, is able to select the appropriate dimension of the coarse space automatically. The new methods inherit the advantages of domain decomposition techniques, such as easy parallelization and scalability. Finally, the presented numerical experiments demonstrate the excellent performance of the proposed methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

U-rich U-Mo Solidus, Liquidus, Enthalpy, and Thermal Diffusivity

Several material properties have been studied as a function of composition as part of the USHPRR effort to use U-10Mo for LEU monolithic fuel foils, with special attention to areas where simulation outcomes can be improved. The liquidus and solidus phase boundaries are important for engineering design of processing parameters and for predicting the degree of microsegregation within initial castings. The numerous phase diagram constructions available in the literature differ significantly in their solid/liquid boundary definitions, therefore, an experimental strategy was employed in order to resolve some of the discord. That strategy focuses not on proving any singular point, but instead to provide data with highly characterized uncertainty. The data presented here is the most consistent with the U-rich liquidus and solidus boundaries provided by H. Okamoto (2012), Berche et al. (2011), and Mardon et al. (1959). The recently suggested change in the peritectic reaction temperature (to 1302 K) suggested by Berchè and adopted by Okamoto is also supported, but with lower confidence. The enthalpy of fusion is a basic characteristic of the solidification reaction property for which is required for both research-oriented predictions of behavior and development of applied design strategies for casting engineering. It has been determined that an admixture model for the heat of fusion between U BCC and Mo BCC is a reasonable assumption within the composition region of interest, though limitations of the measurement accuracy impacts the ability to support any trends more detailed than this baseline behavior. A limited number of thermal diffusivity measurements were also performed into the gamma region to provide additional information for solidification modeling and simulations as well as a check on the component properties of thermal conductivity, density, and heat capacity.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A meshless Galerkin method for non-local diffusion using localized kernel bases

Here, we introduce a meshless method for solving both continuous and discrete variational formulations of a volume constrained, nonlocal diffusion problem. We use the discrete solution to approximate the continuous solution. Our method is nonconforming and uses a localized Lagrange basis that is constructed out of radial basis functions. By verifying that certain inf-sup conditions hold, we demonstrate that both the continuous and discrete problems are well-posed, and also present numerical and theoretical results for the convergence behavior of the method. The stiffness matrix is assembled by a special quadrature routine unique to the localized basis. Combining the quadrature method with the localized basis produces a well-conditioned, symmetric matrix. This then is used to find the discretized solution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Direct Discontinuous Galerkin methods for the reacting multi-component flow equations

The Direct Discontinuous Galerkin (DDG (Liu and Yan, 2008)) method and a counterpart with Interface Correction (DDGIC (Danis and Yan, 2022)) are extended to compute diffusion terms that arise when solving the compressible multi-component flow equations in thermochemical nonequilibrium. Thermodynamic properties, transport properties, chemical reaction rates, and energy exchange terms are computed using Mutation++ (Scoggins et al., 2020). The DG method is applied on unstructured grids, where the accuracy and convergence rates can be sensitive to the numerical method chosen for parabolic terms. A method for determining the homogeneity tensor of the flow equations required for DDGIC is shown. The convergence properties of the DDG methods are studied and compared to the Interior Penalty (IP) method. A number of numerical experiments are conducted to assess the accuracy and performance of the method. The numerical results and convergence studies indicate that DDG and DDGIC provide accurate solutions and perform well for general flows in thermochemical nonequilibrium.

Diffusion↗
DOE OSTI2016

Scalings of intermittent structures in magnetohydrodynamic turbulence

Turbulence is ubiquitous in plasmas, leading to rich dynamics characterized by irregularity, irreversibility, energy fluctuations across many scales, and energy transfer across many scales. Another fundamental and generic feature of turbulence, although sometimes overlooked, is the inhomogeneous dissipation of energy in space and in time. This is a consequence of intermittency, the scale-dependent inhomogeneity of dynamics caused by fluctuations in the turbulent cascade. Intermittency causes turbulent plasmas to self-organize into coherent dissipative structures, which may govern heating, diffusion, particle acceleration, and radiation emissions. In this paper, we present recent progress on understanding intermittency in incompressible magnetohydrodynamic turbulence with a strong guide field. We focus on the statistical analysis of intermittent dissipative structures, which occupy a small fraction of the volume but arguably account for the majority of energy dissipation. We show that, in our numerical simulations, intermittent structures in the current density, vorticity, and Elsässer vorticities all have nearly identical statistical properties. We propose phenomenological explanations for the scalings based on general considerations of Elsässer vorticity structures. Finally, we examine the broader implications of intermittency for astrophysical systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Cost-efficient finite-volume high-order schemes for compressible magnetohydrodynamics

We present an efficient dimension-by-dimension finite-volume method which solves the adiabatic magnetohydrodynamics equations at high discretization order, using the constrained-transport approach on Cartesian grids. Results are presented up to tenth order of accuracy. The algorithmic architecture of this method is very close to that of commonly employed second-order schemes: it requires only one reconstructed value per face for each computational cell, independently of the scheme's order. This property is highly beneficial for the numerical efficiency. It results from reusing the required values already available in neighboring grid cells, in contrast to standard algorithms that require a number of reconstructions and evaluations which increases with the scheme's order of accuracy. At a given resolution, these high-order schemes present significantly less numerical dissipation than commonly employed lower-order approaches. Thus, results of comparable accuracy are achievable at a substantially coarser resolution, yielding overall performance gains. We also present a way to include physical dissipative terms: viscosity, magnetic diffusivity and cooling functions, respecting the finite-volume and constrained-transport frameworks. Benefits of this method are shown through applications in turbulent flows.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Benchmarking Correlation-Consistent Basis Sets for Frequency-Dependent Polarizabilities with Multiresolution Analysis

This paper presents the first converged frequency-dependent HF polarizability results for general molecules, on a set of 89 closed-shell atoms and molecules. The solver employs multiresolution analysis (MRA) in a multiwavelet basis to compute both ground and response states to a guaranteed precision, which are validated against independent numerical grid calculations on atoms and linear molecules. The MRA ground-state energies and response properties are used to evaluate results in correlation-consistent basis sets up to 5Z augmented with either single or double diffuse functions and core-polarization functions. Systematic trends are revealed through consideration of chemical composition as well as the use of machine learning to cluster convergence trends, the latter suggesting the possibility of learning and correcting basis-set error.

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

Mixed quantum classical calculation of proton transfer reaction rates: From deep tunneling to over the barrier regimes

We present mixed quantum classical calculations of the proton transfer (PT) reaction rates represented by a double well system coupled to a dissipative bath. The rate constants are calculated within the so called nontraditional view of the PT reaction, where the proton motion is quantized and the solvent polarization is used as the reaction coordinate. Quantization of the proton degree of freedom results in a problem of non-adiabatic dynamics. By employing the reactive flux formulation of the rate constant, the initial sampling starts from the transition state defined using the collective reaction coordinate. Dynamics of the collective reaction coordinate is treated classically as over damped diffusive motion, for which the equation of motion can be derived using the path integral, or the mixed quantum classical Liouville equation methods. The calculated mixed quantum classical rate constants agree well with the results from the numerically exact hierarchical equation of motion approach for a broad range of model parameters. Moreover, we are able to obtain contributions from each vibrational state to the total reaction rate, which helps to understand the reaction mechanism from the deep tunneling to over the barrier regimes. The numerical results are also compared with those from existing approximate theories based on calculations of the non-adiabatic transmission coefficients. It is found that the two-surface Landau-Zener formula works well in calculating the transmission coefficients in the deep tunneling regime, where the crossing point between the two lowest vibrational states dominates the total reaction rate. When multiple vibrational levels are involved, including additional crossing points on the free energy surfaces is important to obtain the correct reaction rate using the Landau-Zener formula.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Studies on dispersive stabilization of porous media flows

Motivated by a need to improve the performance of chemical enhanced oil recovery (EOR) processes, we investigate dispersive effects on the linear stability of three-layer porous media flow models of EOR for two different types of interfaces: permeable and impermeable interfaces. Results presented are relevant for the design of smarter interfaces in the available parameter space of capillary number, Peclet number, longitudinal and transverse dispersion, and the viscous profile of the middle layer. The stabilization capacity of each of these two interfaces is explored numerically and conditions for complete dispersive stabilization are identified for each of these two types of interfaces. Key results obtained are (i) three-layer porous media flows with permeable interfaces can be almost completely stabilized by diffusion if the optimal viscous profile is chosen, (ii) flows with impermeable interfaces can also be almost completely stabilized for short time, but become more unstable at later times because diffusion flattens out the basic viscous profile, (iii) diffusion stabilizes short waves more than long waves which leads to a “turning point” Peclet number at which short and long waves have the same growth rate, and (iv) mechanical dispersion further stabilizes flows with permeable interfaces but in some cases has a destabilizing effect for flows with impermeable interfaces, which is a surprising result. These results are then used to give a comparison of the two types of interfaces. It is found that for most values of the flow parameters, permeable interfaces suppress flow instability more than impermeable interfaces.

42 ENGINEERING↗
DOE OSTI2016

Analysis of drift effects on the tokamak power scrape-off width using SOLPS-ITER

SOLPS-ITER, a comprehensive 2D scrape-off layer modeling package, is used to examine the physical mechanisms that set the scrape-off width (${{\lambda}_{q}}$ ) for inter-ELM power exhaust. Guided by Goldston's heuristic drift (HD) model, which shows remarkable quantitative agreement with experimental data, this research examines drift effects on ${{\lambda}_{q}}$ in a DIII-D H-mode magnetic equilibrium. As a numerical expedient, a low target recycling coefficient of 0.9 is used in the simulations, resulting in outer target plasma that is sheath limited instead of conduction limited as in the experiment. Scrape-off layer (SOL) particle diffusivity (D SOL ) is scanned from 1 to 0.1 m2 s –1 . Across this diffusivity range, outer divertor heat flux is dominated by a narrow (~3–4mm when mapped to the outer midplane) electron convection channel associated with thermoelectric current through the SOL from outer to inner divertor. An order-unity up–down ion pressure asymmetry allows net ion drift flux across the separatrix, facilitated by an artificial mechanism that mimics the anomalous electron transport required for overall ambipolarity in the HD model. At ${{D}_{\text{SOL}}}=0.1$ m2 s –1 , the density fall-off length is similar to the electron temperature fall-off length, as predicted by the HD model and as seen experimentally. Furthermore, this research represents a step toward a deeper understanding of the power scrape-off width, and serves as a basis for extending fluid modeling to more experimentally relevant, high-collisionality regimes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Small-angle scattering of particle assemblies

Small-angle scattering formulae for crystalline assemblies of arbitrary particles are derived from powder diffraction theory using the decoupling approximation. To do so, the pseudo-lattice factor is defined, and methods to overcome the limitations of the decoupling approximation are investigated. Further, approximated equations are suggested for the diffuse scattering from various defects of the first kind due to non-ideal particles, including size polydispersity, orientational disorder and positional fluctuation about their ideal positions. Calculated curves using the formalism developed herein are compared with numerical simulations computed without any approximation. For a finite-sized assembly, the scattering from the whole domain of the assembly must also be included, and this is derived using the correlation function approach.

assembly↗