Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “HOMOGENIZATION METHODS”

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.

At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Compositional Homogeneity in Rapidly Solidified 316L stainless steel produced by laser powder-bed fusion processing

The segregation of alloying elements in rapidly solidified 316L stainless steel produced using additive manufacturing technologies is widely reported throughout literature. The microstructure of thin walls manufactured from 316L stainless steel using laser powder bed fusion are examined for the presence of alloy segregation, i.e. the rejection of solutes to grain boundaries. Metallographic methods including mechanical polishing and chemical etching are used to prepare samples for microanalysis m

Jankowski, Alan F. [Sandia National Laboratories (↗
DOE OSTI2025

Development and characterization of an aerosol-generated multi-method analytical particle test material

Ceria (CeO 2 ) particles with low to ultra-low loading of nickel dopant were produced using an aerosol-based, droplet-to-particle synthesis via an in-line calcination technique. This aerosol-based synthesis method enables the production of particles with a monodisperse size distribution. These produced and well-characterized, multi-element, ceria-based particles demonstrate a material exemplar for multi-method analytical testing. They were prepared from a cerium nitrate feedstock where low loading nickel dopant was added at target Ni/(Ni + Ce) atomic percents of 1 %, 0.1 %, and 0.01 %, using a nickel nitrate spike. This methodology proved to produce ceria particles doped with a dynamic range of low to ultra-low loadings of nickel over a 24-h period, with consistent size distribution, morphology, and composition. The successful incorporation of nickel was demonstrated with bulk and single particle inductively coupled plasma mass spectroscopy and revealed notable particle-to-particle elemental homogeneity. X-ray photoelectron spectroscopy demonstrated the presence of a high concentration of nickel dopant incorporated preferentially toward the surface of the particles, and that this dopant aided oxidation of surface Ce(III) atoms to Ce(IV). These particle test materials were then validated through X-ray absorption near edge spectroscopy, comparing the ultra-low 0.01 % Ni and low 1 % Ni-doped ceria samples. This revealed a more-reduced oxidation state of the nickel with an increase in dopant concentration. Finally, this work demonstrates a synthesis and systematic characterization scheme to produce multi-method analytical test particulates.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Data-Driven Reduced-Order Modeling of Convective Heat Transfer in Porous Media

This work presents a data-driven Reduced-Order Model (ROM) for parametric convective heat transfer problems in porous media. The intrusive Proper Orthogonal Decomposition aided Reduced-Basis (POD-RB) technique is employed to reduce the porous medium formulation of the incompressible Reynolds-Averaged Navier–Stokes (RANS) equations coupled with heat transfer. Instead of resolving the exact flow configuration with high fidelity, the porous medium formulation solves a homogenized flow in which the fluid-structure interactions are captured via volumetric flow resistances with nonlinear, semi-empirical friction correlations. A supremizer approach is implemented for the stabilization of the reduced fluid dynamics equations. The reduced nonlinear flow resistances are treated using the Discrete Empirical Interpolation Method (DEIM), while the turbulent eddy viscosity and diffusivity are approximated by adopting a Radial Basis Function (RBF) interpolation-based approach. The proposed method is tested using a 2D numerical model of the Molten Salt Fast Reactor (MSFR), which involves the simulation of both clean and porous medium regions in the same domain. For the steady-state example, five model parameters are considered to be uncertain: the magnitude of the pumping force, the external coolant temperature, the heat transfer coefficient, the thermal expansion coefficient, and the Prandtl number. For transient scenarios, on the other hand, the coastdown-time of the pump is the only uncertain parameter. The results indicate that the POD-RB-ROMs are suitable for the reduction of similar problems. The relative L2 errors are below 3.34% for every field of interest for all cases analyzed, while the speedup factors vary between 54 (transient) and 40,000 (steady-state).

German, Péter (ORCID:0000000307285283)↗
DOE OSTI2023

High-resolution measurements of microphysics and entrainment in marine stratocumulus clouds

High-resolution measurements from the Airborne Cloud-Turbulence Observation System (ACTOS) during the Azores Stratocumulus Measurements of Radiation, Turbulence and Aerosols (ACORES) campaign are analysed for an investigation of the vertical profiles of microphysical properties and entrainment velocity ( W e ) in marine stratocumulus clouds. Here, the vertical profiles show the transition from the cloudy layer to free troposphere with nearly linear profiles of total water mixing ratio, liquid water potential temperature and virtual potential temperature, but the thickness of entrainment interfacial layer varies significantly. Sharp transitions of cloud microphysical and optical properties within a single horizontal flight leg are found in one stratocumulus cloud system. They seem to be related to the local environmental conditions, such as the wind shear and turbulent dissipation rate. W e values estimated by three methods show consistent tendencies in general and are clearly related to the local environmental conditions, such as vertical shear of the horizontal wind and turbulence intensity. However, the magnitudes of W e values differ by up to two orders of magnitude depending on the methods, which suggests that the estimation of W e from in situ measurements is still a challenge. Analysis of the microphysical response to entrainment suggests that inhomogeneous mixing occurs dominantly. On the other hand, the analysis results for the clouds under more humid conditions indicate a higher likelihood of homogeneous mixing.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Modeling plasticity-mediated void growth at the single crystal scale: A physics-informed machine learning approach

Modeling the evolution of voids during plastic flow as well as their effects on plastic dissipation is critical for both component manufacturing and lifetime estimation purposes. To this end, we propose a rate-dependent constitutive model to homogenize the effects of semi-randomly distributed voids on single crystal plasticity whilst capturing void interaction and plastic anisotropy. Here, this present work focuses on the case of face centered cubic crystals to introduce an anisotropic gauge function applicable within the crystal plasticity formalism. The approach combines analytical methods to describe the micromechanics of the system in combination with symbolic regression to capture analytically intractable mechanisms from data. The hybrid framework uses a physics-informed genetic programming-based symbolic regression algorithm to solve a multiform optimization problem simultaneously producing a new gauge function and a new strain rate equation. This is also a multi-objective optimization problem with many competing objectives. A new search and selection step is introduced to the genetic algorithm that promotes convergence toward a global solution that better satisfies all the objectives. Overall, the symbolic equations produced leverage data-driven methods to achieve greater accuracy than comparable alternatives on an analytically intractable problem while maintaining model transparency.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Achieving high volumetric EDLC carbons via hydrothermal carbonization and cyclic activation

A novel activation method involving hydrothermal carbonization (HTC) and a pressure-induced low temperature oxidation has been demonstrated for cellulose derived HTC char by using hydrogen peroxide as an active di-oxygen source. The optimized porosity versus gravimetric capacitance results from cellulose derived HTC char synthesized at 220 °C. Almost homogeneous and small particle size micro-ellipse/sphere, relatively high surface area and narrow pore size distributions lead to a high bulk density, i.e. 0.73 g cm -3 , of coating type electrodes, which is much denser than those manufactured from steam activated carbons for supercapacitor industry, i.e., 0.52 g cm -3 . The resulting carbon prepared herein achieves a relatively high volumetric capacitance in an organic electrolyte-based supercapacitor reaching a competitive value of industrial system with the features of environment friendly, cost-effective as well as high yield, and less energy consumption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Literary review and modeling outlook for radiation damage in fused-silica optical fibers

The purpose of this document is to distill, from literature, the effects of radiation damage in fused-silica optical fibers. This information will be used to design a theoretical framework capable of predictive modeling that will be published elsewhere. By inspection of the relevant literature, the devised method is calculation of defect amorphous structures by molecular dynamic techniques, and computation of the macroscopic dielectric function using density functional theory. The dielectric function is then used to directly compute the transmittance of the core material before and after irradiation via solution of Maxwell’s equations in a homogeneous medium.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Two-step neutronics calculations with Shift and Griffin for advanced reactor systems

This research develops the initial coupling of the Shift Monte Carlo (MC) code and the Griffin reactor physics code for reactor analysis of non–light-water reactor systems. The novelty of this work is twofold. It is the first application of Shift to produce the multigroup cross sections needed for Griffin as applied to a non–light-water reactor system; and, the first investigation and analysis of characteristics of the Empire microreactor benchmark that should be considered for steady state and transient reactor physics calculations. This application uses the previously developed two-step neutronics analysis workflow to demonstrate this initial coupling. Here, we outline the two-step neutronics analysis workflow in which the Shift MC code is used to generate the multigroup cross sections and fluxes needed by the Griffin deterministic solver. Details on how these multigroup cross sections are generated using MC tallies are given, as well as the practicalities and limitations of the two-step neutronics workflow. The Empire microreactor benchmark was used to investigate and validate this coupling. Results using this benchmark show good agreement between Griffin calculations using Serpent-generated cross sections and Shift-generated cross sections. Analysis of the characteristics of this Empire benchmark show larger eigenvalue differences between heterogeneous and pin–homogenized solutions compared to those of traditional light-water reactor (LWR) designs, thus requiring super homogenization factor corrections for accurate eigenvalue and power distribution predictions.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Realizing mechanical frustration at the nanoscale using DNA origami

Structural designs inspired by physical and biological systems have been previously utilized to develop mechanical metamaterials with enhanced properties based on clever geometric arrangement of constituent building blocks. Here, we use the DNA origami method to realize a nanoscale metastructure exhibiting mechanical frustration, a counterpart of the well-known phenomenon of magnetic frustration. By selectively actuating reconfigurable struts, it adopts either frustrated or non-frustrated states, each characterized by distinct free energy profiles. While the non-frustrated state distributes the strain homogeneously, the frustrated mode concentrates it at a specific location. Molecular dynamics simulations reconcile the contrasting behaviors and provide insights into underlying mechanics. We explore the design space further by tailoring responses through structural modifications. Our work combines programmable DNA self-assembly with mechanical design principles to overcome engineering limitations encountered at the macroscale to design dynamic, deformable nanostructures with potential applications in elastic energy storage, nanomechanical computation, and allosteric mechanisms in DNA-based nanomachinery.

DNA nanostructures↗
DOE OSTI2024

Surfactant templated biogenic nanoporous silica thermal insulation composite

Carbon-sequestration biogenic insulation materials offer a promising solution for sustainable and energy-efficient buildings. However, minimizing energy-intensive manufacturing processes and ensuring a uniform microstructure are essential to achieve widespread application. In this work, we introduce cetyltrimethylammonium bromide (CTAB) surfactant as both synthesis and dispersion template for nanoporous silica to create biogenic straw-based thermal insulation composites. As the amount of nanoporous silica increases to 72 wt%, the elastic insulation composite dried using the solvent exchange method exhibits a density of 0.058 g cm –3 , a thermal conductivity of 30.3 mW m –1 K –1 and a flexural modulus of 3.96 MPa, while demonstrating materials circularity and fire retardance. The use of CTAB surfactant effectively captures nanoporous silica, preventing its loss during manufacturing and enhancing the homogeneity and dispersion of the silica within the composite. In addition, the results show that the ethanol solvent exchange drying at ambient conditions provides the optimum thermal insulation performance with less energy consumption compared to freeze-drying.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Machine learning accelerated turbulence modeling of transient flashing jets

We report modeling the sudden depressurization of superheated liquids through nozzles is a challenge because the pressure drop causes rapid flash boiling of the liquid. The resulting jet usually demonstrates a wide range of structures, including ligaments and droplets, due to both mechanical and thermodynamic effects. As the simulation comprises increasingly numerous phenomena, the computational cost begins to increase. One way to moderate the additional cost is to use machine learning surrogacy for specific elements of the calculation. This study presents a machine learning-assisted computational fluid dynamics approach for simulating the atomization of flashing liquids accounting for distinct stages, from primary atomization to secondary breakup to small droplets using the Σ - Y model coupled with the homogeneous relaxation model. Notably, the models for thermodynamic non-equilibrium (HRM) and Σ - Y are coupled, for the first time, with a deep neural network that simulates the turbulence quantities, which are then used in the prediction of superheated liquid jet atomization. The data-driven component of this method is used for turbulence modeling, avoiding the solution of the two-equation turbulence model typically used for Reynolds-averaged Navier-Stokes simulations for these problems. Both the accuracy and speed of the hybrid approach are evaluated, demonstrating adequate accuracy and at least 25% faster computational fluid dynamics simulations than the traditional approach. This acceleration suggests that perhaps additional components of the calculation could be replaced for even further benefit. Published under an exclusive license by AIP Publishing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Tunable Semiconducting Behavior and Linear-Nonlinear Optical Properties of Ag–Sn Dual-Doped Nanocrystalline CdO Thin Films for Optoelectronics

Semiconductor-based thin films have a great impact on determining the anticipated optoelectronic device construction and the advancement of cutting-edge applications. Herein, Ag and Sn dual-doped nanocrystalline transparent conducting CdO thin films were prepared on glass substrates using a cost-effective spray coating method, and their structural, morphological, optical, and semiconducting behaviors were investigated. The successful incorporation of Ag and Sn resulted in the polycrystalline nature of the deposited films without the additional peaks, as verified by X-ray diffraction (XRD) analysis. The XRD report also revealed the enhanced crystallinity (65%) at the higher doping level (3 wt % Ag and Sn-doped CdO film). All the deposited CdO films exhibited homogeneous, spherical, or round-shaped grains, with agglomeration revealed by scanning electron microscopy analysis. UV–visible spectroscopy was utilized to determine the linear and nonlinear optical properties of the deposited CdO thin films, and a reduction in the band gap from 3.891 to 3.772 eV was observed. A significant enhancement in the first- and third-order nonlinear susceptibility and nonlinear refractive index of the doped CdO films was also observed with increasing doping concentration. Hall effect data were collected at room temperature to investigate the electrical properties of all of the CdO films. The charge carrier concentration of CdO thin films was increased from 142.08 × 10 18 to 169.10 × 10 18 cm –3 , and the highest conductivity was found to be 192 s/cm on doping 3 wt % Ag–Sn. All the CdO thin films exhibited n-type conductivity, while an incredible n-type to p-type charge carrier transition was noticed at a higher doping level (3 wt % Ag–Sn). The findings of the current work are expected to advance the synthesis of semiconductor thin films through cost-effective spray coating methods for optoelectronic device applications.

deposition↗
DOE OSTI2021

A novel energy balance approach for a verifiable and accurate solution of radiation extinction in purely absorbing particle clouds

Here we consider the problem of radiation transport through purely absorbing particle clouds. The gold-standard solution of particle-resolved Monte Carlo ray-tracing method to this problem is computationally expensive and therefore solving the radiation transport equation (specifically, the Beer-Bouguer law (BB-law)) on a Eulerian mesh is often preferred. While the absorption coefficient in the real problem is infinite, the BB-law approximates it to be a finite number in the form of number density through a set of assumptions. For particle clouds that do not obey these assumptions, the BB-law predicts an incorrect exponential decay. Also, when the number density is computed using the nearest-neighbor approach, the BB-law solution diverges when the Eulerian mesh size becomes closer to or smaller than the particle size. This numerical divergence is due to the homogenization error. Although the filtering strategy for number density minimizes the homogenization error, it still converges to an incorrect exponential decay for particle clouds that break the BB-law constraints and the cost of the filtering is equivalent to that of the gold-standard solution. In this study, we develop a novel, highly accurate, verifiable and cost-effective solution to the radiation transport equation on a Eulerian domain using an energy balance approach where we derive an expression for the absorption coefficient as a function of particle and Eulerian mesh sizes. We apply our new method to Poisson and turbulent particle clouds that violate all the BB-law constraints and show that the solution is converging upon the mesh refinement, and eventually, we recover the same gold-standard solution for a much cheaper computational cost.

42 ENGINEERING↗
DOE OSTI2024

Sparse Cholesky factorization for solving nonlinear PDEs via Gaussian processes

In recent years, there has been widespread adoption of machine learning-based approaches to automate the solving of partial differential equations (PDEs). Among these approaches, Gaussian processes (GPs) and kernel methods have garnered considerable interest due to their flexibility, robust theoretical guarantees, and close ties to traditional methods. They can transform the solving of general nonlinear PDEs into solving quadratic optimization problems with nonlinear, PDE-induced constraints. However, the complexity bottleneck lies in computing with dense kernel matrices obtained from pointwise evaluations of the covariance kernel, and its partial derivatives, a result of the PDE constraint and for which fast algorithms are scarce. The primary goal of this paper is to provide a near-linear complexity algorithm for working with such kernel matrices. We present a sparse Cholesky factorization algorithm for these matrices based on the near-sparsity of the Cholesky factor under a novel ordering of pointwise and derivative measurements. The near-sparsity is rigorously justified by directly connecting the factor to GP regression and exponential decay of basis functions in numerical homogenization. We then employ the Vecchia approximation of GPs, which is optimal in the Kullback-Leibler divergence, to compute the approximate factor. This enables us to compute ϵ-approximate inverse Cholesky factors of the kernel matrices with complexity O(N log d (N/ϵ)) in space and O(N log 2d (N/ϵ)) in time. We integrate sparse Cholesky factorizations into optimization algorithms to obtain fast solvers of the nonlinear PDE. We numerically illustrate our algorithm’s near-linear space/time complexity for a broad class of nonlinear PDEs such as the nonlinear elliptic, Burgers, and Monge-Ampère equations. In summary, we provide a fast, scalable, and accurate method for solving general PDEs with GPs and kernel methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Unveiling the Role of In Situ Al 2 O 3 Passivation in Molecular-Ink-Processed CuIn(S,Se) 2 Photovoltaics

Here, we report on the optimization of in situ passivation of ink-based CuIn(S,Se) 2 thin-film solar cells via controlled incorporation of Al 2 O 3 in CuIn(S,Se) 2 films by the addition of Al(NO 3 ) 3 to the molecular ink precursor. For this purpose, the Al/(Al + In) (AAI) metal ratio was varied from 0.05 to 0.30. We observe that the efficiency of the cells made of Al 2 O 3 -incorporated CuIn(S,Se) 2 is consistently higher than those without Al 2 O 3 , especially due to an improvement in open-circuit voltage (V OC ) and fill factor (FF), for all tested AAI ratios. With an AAI of 0.05, a maximum efficiency of 11.2% and an average efficiency of 8.5% (measured across 18 cells) was achieved, compared to 8.5% maximum efficiency and 6.5% average efficiency for Al-free CuIn(S,Se) 2 . Furthermore, we find that cells made of Al 2 O 3 -incorporated CuIn(S,Se) 2 with an AAI of 0.2 show a narrow distribution in the photovoltaic performance, indicating higher reproducibility and higher FF. Energy-dispersive X-ray spectroscopy shows that, at AAI = 0.2, Al 2 O 3 is distributed more homogeneously at the surface of the Al 2 O 3 -incorporated CISSe. Capacitance-voltage measurements reveal a reduced defect density by incorporation of Al 2 O 3 , which could be partly responsible for the higher V OC . Furthermore, using detailed surface analysis with various X-ray and electron spectroscopy methods, we derive chemical and electronic structure information from the surface. With ultraviolet photoelectron (UPS) and inverse photoemission spectroscopies (IPES), the electronic band gap of the CuIn(S,Se) 2 thin-film surface is found to increase from 1.22 to 1.88 eV (+-0.12 eV) with Al 2 O 3 incorporation. This is accompanied by a clear reduction of the conduction band spike at the CdS/CISSe interface due to Al 2 O 3 addition, as derived by both UPS and IPES as well as temperature-dependent V OC measurements.

14 SOLAR ENERGY↗
DOE OSTI2022

Electronic Structure Theory and Novel Materials

This grant supported research on electronic structure and materials theory, with focus on three main issues: (i) novel techniques to deal with correlation in the electronic ground-state, (ii) topological materials, (iii) the phase diagram of lattice spin models. Regarding (i), we applied to the homogeneous electron liquid an approach that we previously developed in the context of molecular systems. In this scheme the electronic occupation probabilities and the natural spin orbitals are used to construct an approximate two-body density matrix for the electronic ground-state. Regarding (ii) we used standard electronic structure methods based on density functional theory to model topological materials and interpret experimental observations. Finally, regarding (iii) we further developed a numerical approach to compute the renormalized couplings within real space renormalization group theory in the context of lattice spin models. The main findings were the following. (i) We found that with our approximate two-body density matrix, which works well for small molecules, is not sufficiently accurate for condensed phase systems. Missing a systematic way of improving on the adopted approximations, we decided not to pursue this approach. (ii) We performed two studies. In one, we investigated the influence of Te defects on the topological properties of a WTe2 monolayer, finding that while Te vacancies, even in modest concentration, destroy the topological character, Te adatoms do not, consistent with a recent experiment. In another study, we predicted Weyl semimetal character and strong anomalous Hall effect in the Heusler compensated ferrimagnet Ti2MnAl. (iii) We developed a new Monte Carlo method to do real space renormalization group calculations for lattice spin models. We subsequently extended the scheme to deal with lattice spin models in presence of quenched disorder, finding that the approach can distinguish systems with finite and strong disorder. In the finite disorder case, the method allows one to find with good approximation the critical coupling distribution and the critical exponents.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Self-Organized Stress Distributions in Polycrystalline Materials [Dissertation]

Understanding stress distributions in solid materials is complicated by the fact that most materials are polycrystalline in nature, with each crystal having an elastically anisotropic reaction to force. This study is to gain a better understanding on how external forces placed on a polycrystal are related to internal reactions within and between the grains. The hypothesis is that the stress distribution in porous to fully dense materials are self-organized based on strong contacts between and within the individual grains created by force chains. Force chains, commonly known in loaded granular materials, and could be the phenomenon that connect micro to macro deformation. Scale bridging measurements conducted through Raman spectroscopy, Atomic Force Microscopy, and Digital Image Correlation will be used to create stress maps, modulus maps, and elastic strain maps across a variety of geological and pharmaceutical polycrystals. When possible, the resulting maps will be compared to current homogenization schemes and a full field models. Finite element modeling will be used to assess whether the patterning seen in the experimental map is a reasonable approximation based on the orientation data of the samples used. A minimum of three publications is projected to be accomplished focusing each on a different method to experimentally test and analyze stress distributions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Frequency-domain vs time-domain SP{sub N} equations to simulate neutron noise

Inside the reactor core mechanical vibrations of fuel assemblies can produce high fluctuations around a steady-state configuration, known as neutron noise. This effect can cause the triggering of power reduction measures. Classically, diffusion theory has been used to simulate this behavior. However, this equation has some limitations if the materials of the reactor have strong variations. In this work, we use the diffusive time-dependent simplified spherical harmonics equations that improve the previous results without the necessity of using high computational requirements. In particular, two types of analyses with these equations (SP{sub 3}) are made: a frequency-domain and a time-domain. A numerical neutron noise benchmark tests the methodology and compare both formulations. First, numerical results show a good agreement between the amplitudes and phases of the SP3 equations computed with the frequency-domain and time-domain. Therefore, as the frequency-domain computation only requires to solve a linear system, it is a recommendable option for neutron noise computations. Second, one can conclude that for this type of nuclear systems, where the assemblies are not homogenized, the SP{sub 3} approximation results improve considerably the accuracy of the diffusion theory.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗