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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Interactive Exploration of High-Dimensional Phase Diagrams

High-dimensional thermodynamic phase stability databases are becoming increasingly common due to the convergence of three recent trends: (i) the widespread interest in so-called “high-entropy” alloys, (ii) the availability of high-throughput computational assessments of phase stability in broad composition spaces and (iii) the ongoing development of ever-increasingly broad, multicomponent, multiphase CALPHAD databases. Although automated computational tools can readily process such high-dimensional data, scientists are often unable to visualize the relevant phase relations, an ability that is crucial to gaining an intuitive understanding of the stability constraints governing materials design. The present work addresses this need by providing algorithms that enable the interactive exploration of phase equilibria in high-dimensional spaces. These algorithms concentrate the complex nonlinear nonsmooth optimization needed into a preprocessing step that generates a large number of high-dimensional yet elementary graphical primitives. Furthermore, these primitives can then be cross-sectioned to yield 3-dimensional views in a computationally efficient manner that enables an interactive exploration of high-dimensional spaces. All of these operations are highly parallelizable, thus facilitating scaling of this method to large data sets.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Volume fraction determination of the annular three-phase flow of gas-oil-water using adaptive neuro-fuzzy inference system

The use of adaptive neuro-fuzzy inference system (ANFIS) has been reported for predicting the volume fractions in a gas–oil–water multiphase system. In fact, the volume fractions in the annular three-phase flow are measured based on a dual energy metering system consisting of {sup 152}Eu and {sup 137}Cs and one NaI detector using ANFIS. Since the summation of volume fractions is constant, therefore ANFIS must predict only two volume fractions. In this study, three ANFIS networks are applied. The first is utilized to predict the gas and water volume fractions. The next one is applied to predict the gas and oil, and the last one is used to predict the water and oil volume fractions. In the next step, ANFIS networks must be trained based on numerically obtained data from MCNP-X code. Then, the average testing errors of these three networks are computed and compared. The network with the least error has been selected as the best predictor model.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2022

Multicomponent gas mixture parametric CFD study of condensation heat transfer in small modular reactor system safety

Safety is always the primary concern for designing and analyzing nuclear reactor systems. The requirements for the safety margin for advanced small modular reactor (SMR) systems are targeted even higher than the conventional commercial large-scale nuclear reactors incorporating the passive and inherent safety systems. The SMR systems are designed with the condensation passive containment cooling system (PCCS), which plays a critical role in removing reactor heat during a steam release accident case. However, the presence of non-condensable gas (NCG), like air, reduces the heat transfer performance. This physics phenomenon becomes multifactorial for nuclear reactor containment during a fuel failure accident case that releases hydrogen gas. Besides, the mixture component of steam-air-hydrogen varies in reactor accident cases, which need simulation and validation keeping parameters of importance. Reviews showed that previous studies for SMR’s PCCCS did not cover the condensation heat transfer (CHT) in the presence of multicomponent NCG mixture parametric computational fluid dynamics (CFD) simulation and validation, making a research gap in the SMR design safety. A comprehensive CHT parametric CFD study was performed for SMR PCCS to fill this research gap. This study used experimental data as simulation 3D physics domain inlet and outlet boundary conditions. However, the wall boundary conditions were constant temperature, curve-fit, and annular coolant for verifying the turbulence models. Parametric simulations were performed, verified, and optimized for steam-NCGs mixtures. The multicomponent gases, multiphase mixtures, and fluid film condensation models were applied with associated turbulence models. The results of the parametric study were evaluated for realistic reactor conditions. Results showed that parametric study provided critical insight about the dependency of multicomponent gas mixture parameters that supports reactor safety design, analysis, and licensing.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

Self-assembled porous metal-intermetallic nanocomposites via liquid metal dealloying

A major challenge in the synthesis of high surface area metals via subtractive processes such as dealloying is maintaining the mechanical integrity of the resulting porous materials. This issue is especially apparent in liquid metal dealloying, in which high-temperature selective dissolution in a molten metal bath leads to bicontinuous porosity formation. In liquid metal dealloying of polycrystalline alloys, grain boundary separation leads to the detachment of individual grains. In this work, we show that addition of small amounts of silicon to Nbsingle bondTi or Tasingle bondTi parent alloys leads to the generation of self-assembled arrays of intermetallic (niobium silicide or tantalum silicide) plates that are structurally merged with the usual bicontinuous porosity seen in dealloying. These silicide plates pass through grain boundaries and hold the niobium or tantalum network intact without strongly affecting the microstructural evolution during dealloying. Our approach yields a mechanically robust porous metal-intermetallic composite, which can be further processed to form tertiary materials via re-impregnation by a new third phase. The materials design strategy introduced here can be generalized to serve as a platform to form dense multiphase nanocomposites.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Data-driven high-fidelity 2D microstructure reconstruction via non-local patch-based image inpainting

Microstructure reconstruction problems are usually limited to the representation with finitely many number of phases, e.g. binary and ternary. However, images of microstructure obtained through experimental, for example, using microscope, are often represented as a RGB or grayscale image. Because the phase-based representation is discrete, more rigid, and provides less flexibility in modeling the microstructure, as compared to RGB or grayscale image, there is a loss of information in the conversion. In this paper, a microstructure reconstruction method, which produces images at the fidelity of experimental microscopy, i.e. RGB or grayscale image, is proposed without introducing any physics-based microstructure descriptor. Furthermore, the image texture is preserved and the microstructure image is represented with continuous variables (as in RGB or grayscale images), instead of binary or categorical variables, which results in a high-fidelity image of microstructure reconstruction. The advantage of the proposed method is its quality of reconstruction, which can be applied to any other binary or multiphase 2D microstructure. The proposed method can be thought of as a subsampling approach to expand the microstructure dataset, while preserving its image texture. Moreover, the size of the reconstructed image is more flexible, compared to other machine learning microstructure reconstruction method, where the size must be fixed beforehand. In addition, the proposed method is capable of joining the microstructure images taken at different locations to reconstruct a larger microstructure image. A significant advantage of the proposed method is to remedy the data scarcity problem in materials science, where experimental data is scare and hard to obtain. The proposed method can also be applied to generate statistically equivalent microstructures, which has a strong implication in microstructure-related uncertainty quantification applications. The proposed microstructure reconstruction method is demonstrated with the UltraHigh Carbon Steel micrograph DataBase (UHCSDB).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Data-driven discovery of a formation prediction rule on high-entropy ceramics

The interest in high entropy ceramics (HECs) has increased steadily due to their superior properties. However, the prediction of their formation still poses challenges for the discovery of new systems. Here, we discover a rational rule for designing single-phase high entropy metal diborides (HEBs) using data-driven approach. The machine learning (ML) model is trained on data collected via high-throughput experiments (HTEs). K nearest neighbor (KNN) model shows an experimental validation accuracy of 93.75%. By implementing interpretable ML method, we demonstrate that a mismatch of the bonds between boron and transition metals (δ B-TM ) dominates the formation of HEBs. We propose an empirical rule that HEBs favor forming a single phase when δ B-TM < 3.66; otherwise, multiphase. The rule has a high accuracy of 93.33% for new HEBs predictions. In addition, we contribute 165 high quality HEBs data in total, which can promote the development of materials informatics in HEBs. Furthermore, this data-driven strategy can be expanded to accelerate the search for new HECs, paving a pathway to design novel HECs with superior properties rapidly.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Theory-guided design of duplex-phase multi-principal-element alloys

Density-functional theory (DFT) is used to identify phase-equilibria in multi-principal-element and high-entropy alloys (MPEAs/HEAs), including duplex-phase and eutectic microstructures. Here, a combination of composition-dependent formation energy and electronic-structure-based ordering parameters were used to identify a transition from FCC to BCC favoring mixtures, and these predictions experimentally validated in the Al-Co-Cr-Cu-Fe-Ni system. A sharp crossover in lattice structure and dual-phase stability as a function of composition were predicted via DFT and validated experimentally. The impact of solidification kinetics and thermodynamic stability was explored experimentally using a range of techniques, from slow (castings) to rapid (laser remelting), which showed a decoupling of phase fraction from thermal history, i.e., phase fraction was found to be solidification rate-independent, enabling tuning of a multi-modal cell and grain size ranging from nanoscale through macroscale. Strength and ductility tradeoffs for select processing parameters were investigated via uniaxial tension and small-punch testing on specimens manufactured via powder-based additive manufacturing (directed-energy deposition). This work establishes a pathway for design and optimization of next-generation multiphase superalloys via tailoring of structural and chemical ordering in concentrated solid solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Theory of strain phase equilibria and diagrams

Chemical phase equilibria and phase diagrams are well established and have served as indispensable guides for designing materials through chemical tuning. However, a general thermodynamic theory for strain phase equilibria remains elusive despite extensive studies which have revealed dramatic impacts of mechanical strain on the stability of phases and domain states in solid-state materials. Here, we establish the thermodynamic theory of strain equilibria and a general framework for efficiently constructing multidomain and multiphase diagrams of arbitrarily strained solids under incoherent conditions. As examples, we obtain temperature-strain phase diagrams of ferroelectric PbTiO 3 , strongly correlated VO 2 , and unconventional ferroelectric Hf 0.5 Zr 0.5 O 2 . We reveal the analogs of the Gibbs phase rules, multiple- and multi-critical points, common-tangent construction, and level rule in strain equilibria to those in the familiar chemical phase equilibria. Finally, our strain equilibria theory offers a powerful framework for predicting the thermodynamic stability of structural phases and domains in strained solids and for guiding the strain engineering of their functional properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Scaling microstructural processes in the sintering of ionic ceramics

A multi-scale framework, combining a multiphase field formulation and large deformation mechanics, was developed as a stepping stone to perform the data analytics of the microstructural level kinetics of a sintering solid. Relevant microstructural information from this framework, such as grain, stress, and porosity statistics, was scaled up to describe the macroscopic level sintering kinetics. Here, the developed formulation was applied to describe the electric field assisted sintering of Y 2 O 3 . Microstructural inhomogeneities in a multi-granular solid result in the formation of a field of compressive stress networks, which interleave with low compression and weakly tensile regions, defining a scaffolding for sintering concentration regions to develop. A Poisson effect-induced lateral stress network is also naturally self-induced as a result of the mechanical constraints imposed by the sintering apparatus. For long sintering times, localized shear stresses enhancing mass flow along grain boundaries and internal surfaces develop. Three-sided pores are removed by either vacancy transport to the surrounding pores, or move towards the external surfaces through grain boundary diffusion. Four- and higher order-sided pores stabilize because an equal amount of vacancies are gained and lost through the connecting grain boundaries. Grain dewetting contributes to pore coalescence, suggesting that pore kinetics and grain growth are coupled and should be analyzed in concert. The combined sintering and grain growth kinetics define six regimes of sintering behavior: (1) T, the transient regime; (2) E$_Υ$, the surface energy dominated, early sintering regime, where the grain growth exponent, p = 1, and the stress concentration factor, $f$ ~ $1/\hat{ρ}^{4.6}$; (3) E S , the stress dominated, early sintering regime, where p = 1 and $f$ ~ $1/\hat{ρ}^{4}$; (4) I$_Υ$, the surface energy dominated, intermediate sintering regime, where p = 2 and $f$ ~ $1/\hat{ρ}^{4.6}$; (5) I S , the stress dominated, intermediate sintering regime, where p = 2 and $f$ ~ $1/\hat{ρ}^{4}$; and (6) L, the late sintering regime, where p = 3 and $f$ ~ 1. At the macroscopic level, the rapid densification and suppression of grain growth observed in the electric field assisted sintering process is a consequence of the compounding effects of the underlying stress-, transport-, and interfacial-energy-induced energy minimization kinetics, as predicted by the multi-scale framework.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Role of corner interfacial area in uniqueness of capillary pressure-satuation - interfacial area relation under transient conditions

Capillary pressure ( P c ) and phase saturation ( S w ) in two-phase flow are well known to be hysteretically related. Thermodynamically-derived multiphase flow theories conjecture that this hysteresis will be lifted if specific interfacial area ( a nw ) is included as a new state variable to create a unique P c -S-a nw surface. Specific interfacial area is defined as the total interfacial area per volume of a porous medium. Several studies have confirmed the existence of a unique P c -S w -a nw surface under equilibrium conditions for a given porous medium. However, there is only one experimental work in the literature, where the unique- ness of this surface under transient conditions was questioned. However, in the data analysis only the terminal menisci were considered to calculate the specific interfacial area. In this paper, we investigate the uniqueness of P c -S-a nw surfaces with and without the inclusion of corner fluid-fluid interfacial area, under different dynamic conditions, in two different micro-models bearing two different (granular vs. triangulated) pore morphologies. We establish a systematic metric to analyze hysteresis under different hydrodynamic conditions.

Godinez-Brizuela, Omar E.↗
DOE OSTI2018

Methods to measure contact angles in scCO 2 -brine-sandstone systems

Numerous methods are used to measure contact angles ( θ ) in multiphase systems. The wettability and θ are primary controls on CO 2 residual trapping during Geologic Carbon Storage (GCS) and determining these values within rock pores is paramount to increasing storage efficiency. One traditional experimental approach is the sessile drop method which involves θ measurements on a single image of droplets. More recent developments utilize X-ray micro-computed tomography (CT) scans which provide the resolutions necessary to image in situ θ of fluids at representative conditions; however, experimental micro-CT data is limited and varied. To further examine θ distributions in supercritical-CO 2 -brine-sandstone systems, a combination of manual and automated θ measurement methods were utilized to measure θ using both sessile drop and micro-CT images of two sandstone cores. Here, the purpose of this work was threefold: (1) compare two current and two new θ measuring methods using micro-CT images of scCO 2 -brine-sandstone systems; (2) determine how traditional experimental method (sessile drop) θ results compare to in situ θ results (micro-CT); and (3) determine if the Matlab Contact Angle Algorithm (MCAA) from Klise et al. (2016) can be used to measure θ scCO 2 -brine-sandstone systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

CO 2 -brine relative permeability and capillary pressure of Tuscaloosa sandstone: Effect of anisotropy

Relative permeability and capillary pressure are known as essential properties that have substantial impacts on the accuracy of reservoir simulations. The effect of small-scale heterogeneity and lamination in the rock structure is often ignored during the measurement of capillary pressure and relative permeability curves in core samples. This study highlights the remarkable impact of anisotropy on the multiphase flow properties of stratified formations. A series of steady-state CO 2 -brine drainage and imbibition tests are conducted at reservoir conditions in horizontal and vertical core samples of the Tuscaloosa sandstone from the Cranfield CO 2 injection site in Mississippi. The relative permeability curves represent an anisotropic behavior influenced by the heterogeneous and laminated structure of realistic rock samples. The CO 2 saturation profiles during drainage and imbibition cycles indicate that the phase distribution in the pore space is controlled by core-scale heterogeneity in the porosity distribution among the laminations that causes capillary pressure inhomogeneity. Using the saturation profile during the imbibition cycle, the trapping characteristic of the horizontal and vertical rock samples are compared and we found that the capillary trapping is less likely in the vertical direction. Furthermore, the centrifuge-measured capillary pressure demonstrates distinctive characteristics for horizontal and vertical core samples. Since the flooding experiments are performed under capillary controlled flow, the capillary pressure contrast in the laminated structure of the rock strongly affects the relative permeability. The presented results can potentially improve the accuracy of the large-scale simulations for the CO 2 post-injection period, in which the vertical displacement has an important role in the plume migration.

58 GEOSCIENCES↗
DOE OSTI2020

Onset dynamics of air-water menisci on rock fracture surfaces

Information on menisci dynamics and equilibrium contact angles, θ e , is needed for modeling multiphase flow of fluids in geologic formations. The wettability of fracture faces is relevant to applications such as waterflooding in enhanced oil recovery and evaluation of caprock integrity for geologic carbon sequestration. We investigated the vertical capillary rise of air-water menisci on exposed fracture faces for a sandstone, a shale, and three granites. The experimental design approximated that employed in the Wilhelmy plate method. Replicate fracture faces were prepared by fracturing cylindrical rock cores using the Brazilian method and splitting the fractured cores apart along their fracture planes. Meniscus onset was imaged from a cross-sectional perspective using dynamic neutron radiography, and quantified with change point analysis. An existing model for meniscus onset fitted the experimental data very well (median R 2 = 0.96). Capillary rise was typified by t 2/3 scaling (where t is time), followed by a constant equilibrium height, z e . The average time taken for the menisci to reach z e was 0.39 s, with no differences between rock types. The menisci achieved a greater vertical extent on the fracture faces of the sedimentary rocks as compared to those of the granites. Apparent θ e values were calculated from the best fit estimates of z e using the Wilhelmy plate equation for a smooth and planar vertical surface. Despite the fractal roughness of some of the fracture faces, there was a significant linear relationship (R 2 = 0.80) between the apparent θ e values and intrinsic θ e values measured on polished surfaces of the same rocks using the sessile drop method. The regression equation indicated the apparent θ e values were consistently greater than the intrinsic values. This overestimation may be due to averaging of pixels at the air-water-solid interface, a required step in the image analysis. Further exploration of the range of applicability and measurement accuracy of this proposed new technique would be valuable.

58 GEOSCIENCES↗
DOE OSTI2023

Mixed imbibition controls the advance of wetting fluid in multiscale geological media

Imbibition plays a central role during multiphase flows in geological media; yet, our understanding of imbibition dynamics across the multiscale features of rocks, including fractures, microcracks, and heterogeneous matrices is limited. Here, we deployed a unique combination of micro- and clinical X-ray CT imaging to probe directly the spatiotemporal evolution of imbibition in a natural, multiscale shale sample. The method enabled unraveling of mixed imbibition behavior, with spontaneous imbibition rates in the matrix pores and microcracks driven by capillarity proceeding as $\propto t^{-1/2}$, whereas pressure-driven flows in the macroscopic fractures yield apparent imbibition rates with $\propto t^{-1}$ scaling. Regardless of the aperture, we showed that spontaneous imbibition proceeds uniformly away from the fractures. The effects of microcracks are further investigated by comparing the dynamics of the imbibition fronts with and without microcracks. Finally, these results highlight the paramount role of microcracks on anomalous front roughening and the need to account for microcracks appropriately in the development of predictive theoretical models.

58 GEOSCIENCES↗
DOE OSTI2017

Numerical comparison of bubbling in a waste glass melter

Radioactive tank waste is scheduled for vitrification at the Hanford Tank Waste Treatment and Immobilization Plant, also known as the Vit Plant, being constructed at the Hanford Site. Testing of the pilot-scale, joule-heated DuraMelter 1200 at the Vitreous State Laboratory has shown that bubbling increases the melt rate, and as a result, melter throughput. Computational fluid dynamics (CFD) models of this pilot-scale waste glass melter were developed to improve our understanding of the processes that occur within the melter to aid in process optimization and troubleshooting of the Vit Plant melters. Unfortunately, model validation is complicated by the difficulty of obtaining suitable experimental data for operational melters attributed to the large-scale, radioactivity and high temperatures at which these melters are operated. This study focuses on confirming the fidelity of the CFD models to accurately reproduce the bubbling behavior. Because of the paucity of experimental data at the resolution required for CFD validation, a code-to-code comparison was used to evaluate two common approaches for simulating flows of immiscible fluids on numerical grids and resolving multiphase interfaces. Here, the volume of fluid and level set methods are used to track the dynamically evolving interfaces between the molten glass and the air bubbles. To aid in the verification of the results of these codes, a comparison of the bubble behavior, growth, and frequency of bubble generation are presented and a grid convergence study is performed for the two approaches. In addition to comparing the numerical results to available experimental data and observations from pilot-scale testing, the results are evaluated in relation to laboratory experiments with bubbles injected into viscous fluids, empirical correlations obtained from the published literature, and the basic laws of fluid dynamics. Furthermore, the results of this work can assist in validating waste glass melter models and provide a better understanding of the flow patterns within the WTP melters.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Heat transfer in directly-irradiated high-temperature solid–gas flows laden with polydisperse particles

Heat transfer in directly-irradiated high-temperature solid–gas flows laden with polydisperse particles is investigated using a novel transient three-dimensional computational fluid dynamics model. The model couples particle–gas hydrodynamics of solid–gas flows laden with polydisperse particles, radiative heat transfer in non-grey absorbing, emitting and anisotropically-scattering multi-component participating media, conduction heat transfer in the gas phase, and interfacial convection heat transfer. The multiphase particle-in-cell method is used to predict high-fidelity solid–gas flow characteristics, such as the local discrete particle size distribution, with increased computational efficiency by combining the advantages of both Eulerian and Lagrangian methods. The multi-component radiative transfer model is implemented using an advanced collision-based Monte Carlo ray-tracing method. The number of the prescribed discrete particle components is found to be the key parameter affecting the computational accuracy and efficiency, which primarily depends on the size distribution of the particles. For the model particle–gas flow featuring free-falling Gamma-distributed ceramic particles exposed to concentrated solar irradiation, the particle volume fraction, radiative, fluid flow and thermal characteristics appear to converge with the increasing number of the discrete particle components. Five particle components are sufficient to obtain physically meaningful results. A further increase in the number of the particle components only slightly increases the accuracy of the numerical predictions at the expense of a rapidly increasing computational time. For five particle components, the particle vertical velocity at the receiver exit for particles with the diameter of 43.4 μm is 57% of that for the particles with the diameter of 202.8 μm. The temperatures of these two particle components increase from the initial ambient values by factors of 2 and 1.2, respectively, during the simulation time. In conclusion, the model developed allows for increased fidelity of particle–gas flow simulations with significant radiative effects.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Development of a conduction-based model for analyzing frozen startup of alkali-metal heat pipes

One key area of interest in heat pipe modeling/simulation is to analyze the startup behavior of the liquid-metal heat pipes (LMHPs) from a frozen state. This so-called ‘frozen startup’ process involves a complex set of nonlinear mass and heat transport phenomena, including phase transitions from solid to liquid and vapor, multiphase interactions, microporous wick flow, and compressible vapor dynamics. The complexity of these processes makes it challenging to simulate LMHP’s frozen startup using conventional numerical methods or commercial computational fluid dynamics (CFD) software. This paper presents a simplified conduction-based modeling approach that can provide practical insights into the entire LMHP frozen startup process, while alleviating the challenges of modeling its complex physics. The theoretical foundation and physical assumptions of the proposed model are based solely on heat-conduction equation, allowing for a more tractable simulation without sacrificing essential physical accuracy. The proposed model was implemented in a commercial CFD software, and its prediction was compared with the experimental data obtained from sodium heat-pipe startup experiments. The comparison highlights the proposed model's ability to capture the transient thermal behavior of LMHP during frozen startup. This study not only validates the conduction-based frozen startup modeling method but also shows its potential as a practical and efficient tool for understanding the startup performance of the LMHP systems.

Microreactor↗