First-principles derivation and properties of density-functional average-atom models
Not Available
74 ATOMIC AND MOLECULAR PHYSICS↗
SEARCH · Engineering Papers
Results for “functional properties”
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Properties of resonance wave functions.
Construction and study of resonance wave functions corresponding to poles of the Green's function for several illustrative models of theoretical interest. Resonance wave functions obtained from the Siegert and Kapur-Peierls definitions of the resonance energies are compared. The comparison especially clarifies the meaning of the normalization constant of the resonance wave functions. It is shown that the wave functions may be considered renormalized in a sense analogous to that of quantum field theory. However, this renormalization is entirely automatic, and the theory has neither ad hoc procedures nor infinite quantities.
More, R. M.↗
Source function approach to turbulence bulk properties
A turbulence model to compute bulk properties is presented in which a prescribed source function is used to provide the rate of energy input into the turbulent flow, and the EDQNM model is used to treat the nonlinear transfer in the Navier-Stokes equations. The predictions of the model are tested against (1) the measured Nusselt number versus Rayleigh number relation in turbulent laboratory convection, and (2) the measured bulk kinetic energies and dissipation rates in turbulent channel flow for Reynolds numbers Re = 12,300 and 30,800. In addition, a sensitivity study is performed with respect to the choice of Kolmogorov constant. Generally, the predictions of the model are in reasonable accord with the available experimental data.
Canuto, V. M.↗
Microstructure and Properties of Thermally Sprayed Functionally Graded Coatings for Polymeric Substrates
The use of polymer matrix composites (PMCs) in the gas flow path of advanced turbine engines offers significant benefits for aircraft engine performance but their useful lifetime is limited by their poor erosion resistance. High velocity oxy-fuel (HVOF) sprayed polymer/cermet functionally graded (FGM) coatings are being investigated as a method to address this technology gap by providing erosion and oxidation protection to polymer matrix composites. The FGM coating structures are based on a polyimide matrix filled with varying volume fractions of WC-Co. The graded coating architecture was produced using a combination of internal and external feedstock injection, via two computer-controlled powder feeders and controlled substrate preheating. Porosity, coating thickness and volume fraction of the WC-Co filler retained in the coatings were determined using standard metallographic techniques and computer image analysis. The pull-off strength (often referred to as the adhesive strength) of the coatings was evaluated according to the ASTM D 4541 standard test method, which measured the greatest normal tensile force that the coating could withstand. Adhesive/cohesive strengths were determined for three different types of coating structures and compared based on the maximum indicated load and the surface area loaded. The nature and locus of the fractures were characterized according to the percent of adhesive and/or cohesive failure, and the tested interfaces and layers involved were analyzed by Scanning Electron Microscopy.
Ivosevic, M.↗
Fabrication and Property Development for a Functionally Graded Austenitic to Maraging Stainless Steel Component
No abstract available
Dillon, R. Peter↗
Fabrication and Property Development for a Functionally Graded Austenitic to Maraging Stainless Steel Component
No abstract available
Dillon, R. Peter↗
Using the GEOS 5 Nature Run to Simulate 2053 nm Coherent Doppler Wind Lidar Observations
Wind observations are a critical part of the current global observation system used for Numerical Weather Prediction (NWP). Wind lidars have been cited as precise instruments that can provide 3-dimensional wind measurements. Several studies have conducted observing system experiments (OSEs) with existing lidar observations or observing system simulation experiments (OSSEs) with simulated lidar observations highlighting the benefits of wind lidar measurements to NWP. Previous studies using simulated lidar observations have typically tied aerosol optical properties to functions of relative humidity instead of to aerosol properties. A methodology is presented for simulating wind measurements from a novel 2053 nm lidar using aerosol properties derived using the GEOS-5 Nature Run, along with estimating winds derived from cloud information. Some assumptions regarding aerosol scattering and the distribution of clouds are explored, along with the role of observation weighting, and implications for representativeness error. Results from a preliminary OSSE are presented highlighting the importance of assumptions used to derive data from cloud returns and aerosol scattering. While a longer duration study is required, results show a general reduction in analysis error when lidar measurements are ingested.
Bryan M. Karpowicz↗
Using the GEOS 5 Nature Run to Simulate 2053 nm Coherent Doppler Wind Lidar Observations
Wind observations are a critical part of the current global observation system used for Numerical Weather Prediction (NWP). Wind lidars have been cited as precise instruments that can provide 3-dimensional wind measurements. Several studies have conducted observing system experiments (OSEs) with existing lidar observations or observing system simulation experiments (OSSEs) with simulated lidar observations highlighting the benefits of wind lidar measurements to NWP. Previous studies using simulated lidar observations have typically tied aerosol optical properties to functions of relative humidity instead of to aerosol properties. A methodology is presented for simulating wind measurements from a novel 2053 nm lidar using aerosol properties derived using the GEOS-5 Nature Run, along with estimating winds derived from cloud information. Some assumptions regarding aerosol scattering and the distribution of clouds are explored, along with the role of observation weighting, and implications for representativeness error. Results from a preliminary OSSE are presented highlighting the importance of assumptions used to derive data from cloud returns and aerosol scattering. While a longer duration study is required, results show a general reduction in analysis error when lidar measurements are ingested.
Bryan M. Karpowicz↗
Temperature-Dependent Molecular Diffusional Properties in Deep Eutectic Solvents and Eutectogels
Eutectogels (ETGs) prepared from deep eutectic solvents (DESs), a gelator, and water have many uses in separations, catalysis, and energy storage systems. In these applications, temperature-dependent molecular diffusional properties and intermolecular interactions play a critical role in their function. Diffusional properties of Alexa Fluor 633 and ATTO 647N were measured across a range of temperatures in choline chloride:2glycerol DESs comprised of one molar equivalent of choline chloride and two molar equivalents of glycerol (also known as glyceline) as well as ETGs made from this DES, a xanthan gum gelator, and 10% w/w water or 20% w/w water. Fluorescence recovery after photobleaching (FRAP) was employed to evaluate potential changes in molecular diffusion within DESs and ETGs from 20 to 100 °C. Surprisingly, the ETGs have a larger sample viscosity but also exhibit faster molecular diffusion when compared to the dry DES. This is attributed to macroscopic properties of the ETGs (e.g., pores, three-dimensional structure). The FRAP data also show an irreversible temperature-dependent decrease in the diffusion coefficient of both fluorophores in the ETGs. This is consistent with differential scanning calorimetry data of the ETG, which shows a shift to a more negative glass transition temperature (−36 °C to −47 °C) after the first cooling/heating cycle. Raman data reveal no detectable changes in the intermolecular interactions in either the DESs or ETGs as a function of temperature or water content. Finally, the findings on temperature- and water-dependent diffusional properties of DESs and ETGs provide a foundation for optimizing the use of these materials across various applications, particularly where repeated heating/cooling cycles may be used.
alcohols↗
Finite-range pairing in nuclear density functional theory
Pairing correlations are ubiquitous in low-energy states of atomic nuclei. To incorporate them within nuclear density functional theory, often used for global computations of nuclear properties, pairing functionals that generate nucleonic pair densities and pairing fields are introduced. Many pairing functionals currently used can be traced back to zero-range nucleon-nucleon interactions. Unfortunately, such functionals are plagued by deficiencies that become apparent in large model spaces that contain unbound single-particle (continuum) states. In particular, the underlying computational schemes diverge as the single-particle space increases, and the results depend on how marginally occupied states are incorporated. These problems become more pronounced for pairing functionals that contain gradient-density dependence, such as in the Fayans functional. To remedy this, finite-range pairing functionals are introduced. In this study, this is done by folding the pair density with Gaussians. Here, we show that a folding radius of about 1 fm offers the best compromise between quality and stability, and substantially reduces the pathological behavior in different numerical applications.
Nuclear density functional theory↗
Review of Graphite Properties Relevant to Micro-Reactor Design
Microreactors are advanced reactors that are designed to be small, scalable, and portable with up to 20 MW power. These reactors could operate independently, or as part of a microgrid, without need of a frequent refueling. Micro-reactors are designed to be deployable to provide electric power in remote locations, therefore providing greater flexibility. Several micro-reactors are under development in the US. These reactors are based on advanced gas-cooled or heat-pipe concepts. While Graphite can be found in various applications, some high-temperature reactors plan to employ Graphite in their core components due to its role as a moderator and its ability to maintain its structural integrity when subjected to elevated temperatures and high neutron fluence. Although there is significant experience with use of Graphite in nuclear applications, there are still unknowns that should be addressed. Graphite properties depend on the graphite type and affected by the fabrication procedures. Material properties are functions of the temperature and irradiation dose. The fundamental properties also affected by the oxidation environment. Therefore, in-depth understanding of graphite properties, including the effect of irradiation, oxidation and other influencing parameters are required to evaluate the design accurately. This draft aims to provide a comprehensive review of material properties for Graphite relevant to micro reactor design. For this work, two distinct grades of graphite were considered, namely IG-110 and Mersen-2114. Physical, thermal, and mechanical properties for these grades were comparatively evaluated. The properties that are discussed in this draft aim to serve as a basis for design and safety analysis.
42 ENGINEERING↗
Best practices for first-principles simulations of epitaxial inorganic interfaces
Abstract At an interface between two materials physical properties and functionalities may be achieved, which would not exist in either material alone. Epitaxial inorganic interfaces are at the heart of semiconductor, spintronic, and quantum devices. First principles simulations based on density functional theory (DFT) can help elucidate the electronic and magnetic properties of interfaces and relate them to the structure and composition at the atomistic scale. Furthermore, DFT simulations can predict the structure and properties of candidate interfaces and guide experimental efforts in promising directions. However, DFT simulations of interfaces can be technically elaborate and computationally expensive. To help researchers embarking on such simulations, this review covers best practices for first principles simulations of epitaxial inorganic interfaces, including DFT methods, interface model construction, interface structure prediction, and analysis and visualization tools.
Physics↗
Fluid Properties for MOOSE
The Multiphysics Object-Oriented Simulation Environment (MOOSE) enables a wide range of advanced nuclear reactor simulations. Under the guidance of MOOSE's Finite Volume Team, we worked on the fluid properties module. Significant contributions include enabling Tabulated Fluid Properties (TFP) for systems thermal hydraulics analysis, Temperature and Pressure functionalized Fluid Properties, and Lead & Lead-Bismuth properties. Along with improving the capabilities of the fluid properties module, we also improved the documentation to allow for future users and developers to understand how the module works.
97 MATHEMATICS AND COMPUTING↗
Uncertainty Quantification for Smooth Functional Data with Application to Material Properties
This document outlines a method for processing functional output (i.e., curves) for the ultimate purpose of sampling curves under specified input conditions for use in modeling and simulation uncertainty quantification (UQ) studies. A set of benchmark curves sufficiently representative of the relevant scenario(s) being simulated are provided to the process and formatted as described in Section 1. Principal Component Analysis (PCA) is utilized to discover the components of uncertainty in the benchmark curves and is outlined in Section 2. Section 3 describes the application of uncertainty quantification to the PCA results for the purpose of sampling curves to be used in UQ analysis. Section 4 applies these techniques to an example benchmark dataset. Concluding remarks are provided in the final section.
36 MATERIALS SCIENCE↗
Elliptic Functions and Integrals with Real Modulus in Fluid Mechanics
Advantage of the elliptic functions and of the more general functions of Schwarz for fluid mechanics. Flows outside and inside polygons. Application to the calculation of an elbow diffuser for a wind tunnel. Properties of the elliptic integrals of the first kind and of the elliptic functions. Properties of the theta functions and decomposition of the elliptic functions into products of theta functions. Properties of the zeta functions. Decomposition of the elliptic functions into sums of zeta functions and calculations of the elliptic integrals. Applications to the calculation of wing profiles, of compressor profiles, and to the study of the vibrations of airplane wings and of compressor vanes. The manuscript of the present paper was checked by Mr. Eichelbrenner who corrected several imperfections and suggested numerous improvements to make reading of the paper easier. However, the limited subject does not permit filling in more than an incomplete knowledge of the properties of analytic functions.
Legendre, Robert↗
Thermoelectric properties of 80 a/o Si - 20 a/o Ge alloy as a function of time and temperature
Thermoelectric properties as function of time and temperature for phosphorous doped n-type silicon-germanium alloy
Raag, V.↗
A Drift‐Kinetic Method for Obtaining Gradients in Plasma Properties From Single‐Point Distribution Function Data
Abstract In this paper, we derive a new drift‐kinetic method for estimating gradients in the plasma properties through a velocity space distribution at a single point. The gradients are intrinsically related to agyrotropic features of the distribution function. This method predicts the gradients in the magnetized distribution function and can predict gradients of arbitrary moments of the gyrotropic background distribution function. The method allows for estimates on density and pressure gradients on the scale of a Larmor radius, proving to resolve smaller scales than any method currently available to spacecraft. The model is verified with a set of fully kinetic VPIC particle‐in‐cell simulations.
Wetherton, B. A.↗
Monomer-scale design of functional protein polymers using consensus repeat sequences
Protein-based polymers possess chemically defined sequences that can encode diverse properties and functions into a new class of biopolymeric materials. However, sequence variation that emerges from evolution can obscure the sequence–function relationships of naturally derived polymers. One strategy to clarify these relationships is to identify common sequences between proteins with similar functions. These conserved sequences often emerge from repeat proteins, and “consensus repeat sequences” provide a convenient platform for systematic investigations of biopolymer sequence–property relationships. In this review, we highlight recent approaches to engineer tunable polymeric materials using monomer-scale design of consensus repeat proteins. Here, we explore established and emerging protein-based materials with mechanical resilience, thermodynamic phase behavior, chemical responsiveness, biomolecular transport, and hierarchical structure. Overall, recent advances in the monomer-scale design of repetitive protein polymers present exciting fundamental and translational opportunities for polymer scientists and engineers.
36 MATERIALS SCIENCE↗