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Construction of an Exact Pressure-Equilibrium Scheme for the Five-Equation Two-Phase Flow Model With Thermal Relaxation

Numerical simulation of compressible multiphase flows based on the four-equation (homogeneous relaxation) model is known to suffer from two fundamental difficulties with (a) wave propagation and (b) pressure equilibrium preservation. First, the mixture sound speed exhibits non-monotonic dependency with respect to the volume fraction, which leads to robustness issues in the resolution of shocks and acoustic wave propagation across two-phase regions. This difficulty can be mitigated by solving Allaire’s five-equation model augmented with infinitely fast phasic temperature equilibrium, from which solutions of the four-equation model can be recovered. However, when temperature is non-uniform, this augmented five-equation formulation still fails to preserve pressure equilibrium across material interfaces. In this work, we propose a fully conservative numerical scheme that exactly preserves pressure equilibrium at the discrete level for the augmented five-equation model, for arbitrary initial distributions of temperature and volume fraction. Combined with the monotonic sound speed property of the five-equation formulation, the proposed pressure-equilibrium preserving scheme significantly improves robustness in the presence of strong multiphase interactions, including shock–interface interactions and advection of material interfaces.

ESG↗

DOE OSTI2023

Gas-Liquid Flow Modeling for Renewable Fuels Production

Aerobic/anaerobic and gas fermentation pathways have emerged as promising new technologies for the generation of renewable fuels/chemicals from biomass derived sugars, and mixtures of greenhouse/energy rich gas streams (CO2/CH4/H2/CO) via microbial action. Example pathways include sugars-to-ethanol conversion, biomethanation (CO2/H2 to CH4), biogas upgrading, CO fermentation and wet-waste conversion. Gas and liquid phase transport, mass-transfer, and mixing physics at large length scales can significantly affect microbial conversion rates, particularly when the microbial reaction requires a narrow set of conditions. These phenomena are difficult to study in small-scale bench-top reactors that are typically well-mixed. Predictive computational fluid dynamics (CFD) based simulations can therefore aid in the scale-up, design and optimization of these reactors. This work presents multiphase Euler-Euler CFD simulations of at-scale (~500 m3) bioreactors. Our mathematical model treats the gas and liquid as interpenetrating phases. This approach reduces the computational complexity of tracking individual gas bubbles that are several orders of magnitude smaller than reactor dimensions. We solve the Reynolds averaged Navier-Stokes (RANS) multiphase equations that account for phase and chemical species transport, interphase mass and momentum transfer and uses a phenomenological model for gas uptake by microbes. We use a customized solver derived from open-source CFD toolbox, OpenFOAM [1], to perform these simulations, which has been validated against small-scale reactors in our previous work [2]. There is currently a knowledge-gap regarding bubble-size distributions when using gas mixtures with vastly different properties, which can have a significant impact overall mass-transfer. For example, hydrogen bubbles are more buoyant compared to other relatively heavier gases (CO2/CH4/CO), resulting in a large distribution of residence times and bubble sizes. This work therefore develops a deeper understanding of bubble dynamics and interphase mass transfer in such heterogenous gas mixtures through well-resolved computational models. We use a population balance model (PBM) for bubble-size-distribution modeling that is validated against small-scale experiments in our solver with an uncertainty quantification study for bubble coalescence and break-up model parameters. Results pertaining to multiple simulations of gas-fermentation reactors are presented where gas mixtures with varying compositions of CO2/CH4/CO/H2 are imposed at the sparger boundaries. The spatio-temporal variations in bubble-size distribution and mass transfer coefficient are analyzed for varying superficial velocities and gas-compositions for varying sizes of bubble-column and airlift reactors. This work will also examine the performance of different reactor designs, viz. bubble column reactor, airlift reactor with an internal draft tube, and a stirred-tank reactor with Rushton impellers. Reactor mass-transfer coefficient, gas hold-up, and dissolved gas distribution are critically analyzed among reactors, and sensitivity studies pertaining to gas flow rates and reactor geometry will be presented. [1] Weller, H., Tabor, G., Jasak, H. and Fureby, C., A tensorial approach to computational continuum mechanics using object-oriented techniques, Computers in physics, 12, 6, 620--631, 1998. [2] Rahimi, M., Sitaraman, H., Humbird, D. and Stickel, J., Computational fluid dynamics study of full-scale aerobic bioreactors: Evaluation of gas-liquid mass transfer, oxygen uptake, and dynamic oxygen distribution, Chemical Engineering Research and Design, 139: 283-295.

BIOMASS FUELS↗

DOE OSTI2024

Computational Analysis of Different Sparging Systems and their Influence in the Fluid-Dynamic Behavior of Bubble Column Reactors

Bubble column bioreactors are being actively considered for gas fermentation applications, specifically for CO2 utilization, and sugars to fuels conversion. Their main advantages include good mass transfer without any moving parts and low-cost of operation and maintenance. However, the design and scale-up of such reactors is challenging specifically for carbon capture applications where a mixture of gases (e.g. CO2/CO/H2) with variable solubilities is used. The overall performance of scaled-up bioreactors (e.g., mass transfer rate) is largely affected by gas holdup, bubble size distribution (BSD), and multiphase hydrodynamics. We investigate the effect of gas sparger designs on the performance of these large-scale bioreactors using computational fluid dynamics simulations in this work, so as to improve CO2 conversion at scale. The gas distribution systems in bubble column reactors not only determines operational regime, but also affects the evolution of the BSD, which in turn influences interfacial mass transfer and ultimately the efficiency of the gas-liquid exchange process. In addition to the BSD, uniformity in gas sparging affects gas holdup and bubble residence time which constitute important metrics of performance in gas-liquid systems. In this work, we use computational models to simulate high fidelity representations of different sparger designs and their effect on the operation of a bubble column reactor. Four different types of spargers have been selected for the computational study (Fig. 1): ladder, multi-ring, single-ring and toroidal. Their effect on superficial velocity, gas holdup mixing efficiency, and BSD will be evaluated in this work. The model uses a multiphase Eulerian framework similar to [1] and include a composition of mixtures of H2/CO/CO2 gases, common in fermentation applications.

BIOMASS FUELS,MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Modeling Efforts to Gain Insight into Historical Leak Events from the Single-Shell Tank A-105 in the Hanford 241-A Tank Farm - 20113

The 241-A Tank Farm is a single-shell tank (SST) farm constructed to store process waste from Hanford nuclear operations. Millions of gallons of nuclear waste were stored in the 241-A Tank Farm SSTs and some of the SSTs leaked in the past. In addition, spills and pipeline leaks during transfers and storage and intentional discharges to cribs and trenches resulted in releasing waste to the ground. Tank liner leaks are referred to as 'leaks' and all other discharges to the soil are referred to as 'releases.' Liquid waste that could be removed by pumping has been removed from all of the SSTs to reduce the potential for future leaks. The most significant historical leak event in 241-A Tank Farm occurred in 1965 when tank A-105 experienced a pressurized steam event. This event resulted in damage to the inner steel liner flooring of A-105, which was separated from the sidewalls over part of its circumference and buckled up to 2.5 m, vertically. During this event up to 7,570 L of contaminated liquid may have leaked to the adjacent soil. This leak occurred under extreme temperature and pressure conditions. Modeling efforts to better understand the nature and extent of historical leaks from subsurface SSTs that were used to store highly radioactive, self-boiling liquid wastes at 241-A Tank Farm have recently been undertaken. These efforts have compiled the available historical information to support a preliminary non-isothermal, multiphase flow and chemical transport modeling effort to re-create the conditions under which the leaks occurred and to formulate a conceptual model as to the extent and distribution of leaked radioactive contaminants in the adjacent soil material. The focus of this work was on developing an understanding of the key features, processes and bounding conditions related to tank A-105 leak events that occurred in the 1960's. The activities include estimation of leak composition, non-isothermal multiphase flow and transport modeling, and geochemical modeling. The STOMP{sup C} Water-Air-Energy modeling code was utilized to implement the three-dimensional representation of the subsurface tank and the surrounding flow field. Once constructed, the model was used to evaluate the conceptual understanding of leaks originating from different parts of the tank under the elevated temperature boundary conditions that were imposed by surrounding tanks at the time of the historical leaks. The chemical evolution of the liquid waste was also evaluated as it leaked from the tank under transient pressure and temperature gradients. The results of the preliminary evaluation suggested the presence of a heat-pipe effect beneath tank A-105 in which water vapor at an elevated temperature is driven away from the base of the tank to a position where water vapor cools, condenses and is then drawn back toward the tank by the strong capillary attraction of the dry soil. A non-sorbing contaminant (Tc-99) was introduced into this flow field to better understand the potential distribution patterns of leaked contaminants that may have occurred during the historical leak events. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Implementation of Surface Tension on a Reacting Flow Solver, PeleLM: Preprint

In liquid rocket engines, the fuel is supplied to the combustion chamber in the liquid state though injectors. Such fuel undergoes atomization, vaporization, and combustion processes. To design reliable and efficient injectors, it is required to understand the full processes. This research is part of an effort to develop a full atomization-vaporization-combustion solver from first principles. As an initial step to tackle the atomization process, a multiphase flow solver is under development. For the development, a library of the volume of fluid scheme for multiphase, IRL is coupled with a reacting Navier-Stokes equation solver, PeleLM. Furthermore, as the surface tension has considerable effects on spray breakup. surface tension is implemented in the momentum equation using the continuum surface force model and the improved height function technique.

height function↗

DOE OSTI2017

Intermediate-Scale Experimental Study to Improve Fundamental Understanding of Attenuation Capacity for Leaking CO 2 in Heterogeneous Shallow Aquifers

In order to assess the risks of Geologic Carbon Sequestration (GCS), it is crucial to understand the fundamental physicochemical processes that may occur if and when stored CO 2 leaks upward from a deep storage reservoir into the shallow subsurface. Intermediate-scale experiments allow for improved understanding of the multiphase evolution processes that control CO 2 migration behaviour in the subsurface, because the boundary conditions, initial conditions, and porous media parameters can be better controlled and monitored in the laboratory than in field settings. For this study, a large experimental test bed was designed to mimic a cross-section of a shallow aquifer with layered geologic heterogeneity. As water with aqueous CO 2 was injected into the system to mimic a CO 2 -charged water leakage scenario, the spatiotemporal evolution of the multiphase CO 2 plume was monitored. Similar experiments were performed with two different sand combinations to assess the relative effects of different types of geologic facies transitions on the CO 2 evolution processes. Significant CO 2 attenuation was observed in both scenarios, but by fundamentally different mechanisms. When the porous media layers had very different permeabilities, attenuation was caused by local accumulation (structural trapping) and slow re-dissolution of gas phase CO 2 . When the permeability difference between the layers was relatively small, on the other hand, gas phase continually evolved over widespread areas near the leading edge of the aqueous plume, which also attenuated CO 2 migration. In conclusion, this improved process understanding will aid in the development of models that could be used for effective risk assessment and monitoring programs for GCS projects.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Impact of Three-Phase Relative Permeability and Hysteresis Models on Forecasts of Storage Associated With CO 2 -EOR

Geological CO 2 sequestration in conjunction with enhanced oil recovery (CO 2 -EOR) includes complex multiphase flow processes compared to CO 2 storage in deep saline aquifers. Two of the most critical factors affecting multiphase flow in CO 2 -EOR are three-phase relative permeability and associated hysteresis, both of which are difficult to measure and are usually represented by numerical interpolation models. The purpose of this research is to improve understanding of (1) the relative impacts of different three-phase relative permeability models and hysteresis models on CO 2 trapping mechanisms, and (2) uncertainty associated with these two factors. Four different three-phase relative permeability models and three hysteresis models were applied to simulations of an active CO 2 -EOR site, the SACROC unit located in western Texas. To eliminate potential bias of deterministic parameters, we utilized a sequential Gaussian simulation technique to generate 50 realizations to describe heterogeneity of porosity and permeability, based on data obtained from well logs and seismic survey. Simulation results of forecasted CO 2 storage suggested that (1) the choice of three-phase relative permeability model and hysteresis model led to noticeable impacts on forecasted CO 2 sequestration capacity; (2) impacts of three-phase relative permeability models and hysteresis models on CO 2 trapping are small during the CO 2 -EOR injection period, and increase during the post-EOR CO 2 injection period; (3) the specific choice of hysteresis model is more important relative to the choice of three-phase relative permeability model; and (4) using the recommended three-phase WAG (Water-Alternating-Gas) hysteresis model may increase the impact of three-phase relative permeability models and uncertainty due to heterogeneity.

42 ENGINEERING↗

DOE OSTI2018

Self-Assembled Ordered Three-Phase Au-BaTiO 3 -ZnO Vertically Aligned Nanocomposites Achieved by a Templating Method

Complex multiphase nanocomposite designs present enormous opportunities for developing next-generation integrated photonic and electronic devices. Here, a unique three-phase nanostructure combining a ferroelectric BaTiO 3 , a wide-bandgap semiconductor of ZnO, and a plasmonic metal of Au toward multifunctionalities is demonstrated. By a novel two-step templated growth, a highly ordered Au–BaTiO 3 –ZnO nanocomposite in a unique “nanoman”-like form, i.e., self-assembled ZnO nanopillars and Au nanopillars in a BaTiO 3 matrix, is realized, and is very different from the random three-phase ones with randomly arranged Au nanoparticles and ZnO nanopillars in the BaTiO 3 matrix. The ordered three-phase “nanoman”-like structure provides unique functionalities such as obvious hyperbolic dispersion in the visible and near-infrared regime enabled by the highly anisotropic nanostructures compared to other random structures. Such a self-assembled and ordered three-phase nanocomposite is obtained through a combination of vapor–liquid–solid (VLS) and two-phase epitaxy growth mechanisms. In this study, we open up new possibilities in the design, growth, and application of multiphase structures and provides a new approach to engineer the ordering of complex nanocomposite systems with unprecedented control over electron–light–matter interactions at the nanoscale.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Revealing the Nature of Binary-Phase on Structural Stability of Sodium Layered Oxide Cathodes

The emergence of layered sodium transition metal oxides featuring a multiphase structure presents a promising approach for cathode materials in sodium-ion batteries, showcasing notably improved energy storage capacity. However, the advancement of cathodes with multiphase structures faces obstacles due to the limited understanding of the integrated structural effects. Herein, the integrated structural effects by an in-depth structure-chemistry analysis in the developed layered cathode system Na x Cu 0.1 Co 0.1 Ni 0.25 Mn 0.4 Ti 0.15 O 2 with purposely designed P2/O3 phase integration, are comprehended. The results affirm that integrated phase ratio plays a pivotal role in electrochemical/structural stability, particularly at high voltage and with the incorporation of anionic redox. In contrast to previous reports advocating solely for the enhanced electrochemical performance in biphasic structures, it is demonstrated that an inappropriate composite structure is more destructive than a single-phase design. The in situ X-ray diffraction results, coupled with density functional theory computations further confirm that the biphasic structure with P2:O3 = 4:6 shows suppressed irreversible phase transition at high desodiated states and thus exhibits optimized electrochemical performance. Finally, these fundamental discoveries provide clues to the design of high-performance layered oxide cathodes for next-generation SIBs.

36 MATERIALS SCIENCE↗

DOE OSTI2015

On the use of Darcy's law and invasion-percolation approaches for modeling large-scale geologic carbon sequestration

Most large-scale flow and transport simulations for geologic carbon sequestration (GCS) applications are carried out using simulators that solve flow equations arising from Darcy's law. Recently, the computational advantages of invasion-percolation (IP) modeling approaches have been presented. We show that both the Darcy's-law- and the gravity-capillary balance solved by IP approaches can be derived from the same multiphase continuum momentum equation. More specifically, Darcy's law arises from assuming creeping flow with no viscous momentum transfer to stationary solid grains, while it is assumed in the IP approach that gravity and capillarity are the dominant driving forces in a quasi-static two-phase (or more) system. There is a long history of use of Darcy's law for large-scale GCS simulation. However, simulations based on Darcy's law commonly include significant numerical dispersion as users employ large grid blocks to keep run times practical. In contrast, the computational simplicity of IP approaches allows large-scale models to honor fine-scale hydrostratigraphic details of the storage formation which makes these IP models suitable for analyzing the impact of small-scale heterogeneities on flow. However, the lack of time-dependence in the IP models is a significant disadvantage, while the ability of Darcy's law to simulate a range of flows from single-phase- and pressure-gradient-driven flows to buoyant multiphase gravity-capillary flow is a significant advantage. We believe on balance that Darcy's law simulations should be the preferred approach to large-scale GCS simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

An integrated approach to derive relative permeability from capillary pressure

Surface tension affects all aspects of fluid flow in porous media. Through measurements of surface tension interaction under multiphase conditions, a relative permeability curve can be determined. Relative permeability is a numerical description of the interaction between two or more fluids and the porous media. It is a critical parameter for various tools that characterize subsurface multiphase flow systems, such as numerical simulation for carbon sequestration, oil and gas development, and groundwater contamination remediation. Therefore, it is critical to get a good statistical distribution of relative permeability in the porous media under study. Empirical formula for determining relative permeability from capillary pressure are already well established but do not provide the needed flexibility that is required to match laboratory-derived relative permeability curves. By expanding the existing methods for calculating relative permeability from capillary pressure data, it is possible to create both two and three-phase relative permeability curves. Mercury intrusion capillary pressure (MICP) data from the Morrow 'B' Sandstone coupled with interfacial tension and contact angle measurements were used to create a suite of relative permeability curves. Furthermore, these curves were then calibrated to a small sample of existing laboratory curves to elucidate common fitting parameters for the formation that were then used to create relative permeability curves from MICP data that does not have an associated laboratory-measured relative permeability curve.

58 GEOSCIENCES↗

DOE OSTI2017

Predicting grid-size-dependent fracture strains of DP980 with a microstructure-based post-necking model

Ductile fracture is a local phenomenon, and it is well established that fracture strain levels depend on both stress triaxiality and the resolution (grid size) of strain measurements. Two-dimensional plane strain post-necking models with different representative volume element (RVE) sizes are used to predict the size-dependent fracture strain of a commercial dual-phase steel, DP980. The models are generated from the actual microstructures, and the individual phase flow properties and literature-based individual phase damage parameters for the Johnson-Cook model are used for ferrite and martensite. A monotonic relationship is predicted: the smaller the model size, the higher the fracture strain. Thus, a general framework is developed to quantify the size-dependent fracture strains for multiphase materials. In addition to the RVE sizes, the influences of intrinsic microstructure features, i.e., the flow curve and fracture strains of the two constituent phases, on the predicted fracture strains also are examined. Application of the derived fracture strain versus RVE size relationship is demonstrated with large clearance trimming simulations with different element sizes.

Cheng, G. (ORCID:0000000268604420)↗

DOE OSTI2025

A Review of Medium-Mn, Low-Density Steels for Transportation Applications

Low-density steels constitute a broad and complex alloy space (Fe–Mn–Al–C) suitable for a variety of applications. In particular, there has been growing interest in duplex (ferrite + austenite) or multiphase (+ martensite, carbides) low-density steels as a lightweight, advanced high-strength steel (AHSS) for vehicle applications, spurred by extensive decarbonization efforts. Medium-Mn (med-Mn) (3 to 12 wt pct) steels with 3.5 to 10 wt pct Al additions have decreased densities, presenting an interesting opportunity for high-specific strength, intrusion-resistant, and energy-absorbing sheet components with reduced alloying contents compared to high-Mn grades like austenitic Fe–Mn–Al–C or twinning-induced plasticity steels. Compared to leaner med-Mn steels, the physical metallurgy of med-Mn, low-density steels (MMLS) is complex and distinguished by increased δ-ferrite fractions and austenite stacking fault energies, decreased martensite start temperatures, and modified phase transformation windows. Mechanical properties of MMLS are comparable to 3rd generation AHSS, attributable to the unique, multiphase microstructures, and the array of strengthening mechanisms that can be accessed. Despite this, challenges and unknowns remain with respect to their industrial implementation, and new processing routes may need to be developed. Here, this review aims to highlight the composition effects, processing methods, microstructural evolution, deformation behavior, and application properties geared toward manufacturing and performance, altogether assessing the potential of MMLS for transportation applications.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Formation Mechanism of Oxide-Sulfide Complex Inclusions in High-Sulfur-Containing Steel Melts

The [S] content in resulfurized steel is controlled in the range of 200 to 800 ppm to ensure good machinability and workability. It is well known that “MgAl{sub 2}O{sub 4}(spinel)+CaS” complex inclusions are formed in molten steel during the ladle refining process, and these cause nozzle clogging during continuous casting. Thus, in the present study, the “Refractory-Slag-Metal-Inclusions (ReSMI)” multiphase reaction model was employed in conjunction with experiments to investigate the influence of slag composition and [S] content in the steel on the formation of oxide-sulfide complex inclusions. The critical [S] and [Al] contents necessary for the precipitation of CaS in the CaO-Al{sub 2}O{sub 3}-MgO-SiO{sub 2} (CAMS) oxide inclusions were predicted from the composition of the liquid inclusions, as observed by scanning electron microscopy–electron dispersive spectrometry (SEM-EDS) and calculated using the ReSMI multiphase reaction model. The critical [S] content increases with increasing content of SiO{sub 2} in the slag at a given [Al] content. Formation mechanisms for spinel+CaS and spinel+MnS complex inclusions were also proposed.

36 MATERIALS SCIENCE↗

DOE OSTI2019

A Review of Physical and Numerical Approaches for the Study of Gas Stirring in Ladle Metallurgy

This article presents a review of the research into gas stirring in ladle metallurgy carried out over the past few decades. Herein, the physical modeling experiments are divided into four major areas: (1) mixing and homogenization in the ladle; (2) gas bubble formation, transformation, and interactions in the plume zone; (3) inclusion behavior at the steel–slag interface and in the molten steel; and (4) open eye formation. Several industrial trials have also been carried out to optimize gas stirring and open eye formation. Approaches for selecting criteria for scaling to guarantee flow similarity between industrial trials and physical modeling experiments are discussed. To describe the bubble behavior and two-phase plume structure, four main mathematical models have been used in different research fields: (1) the quasi-single-phase model, (2) the volume of fluid (VOF) model, (3) the Eulerian multiphase (E–E) model, and (4) the Eulerian–Lagrangian (E–L) model. In recent years, the E–E model has been used to predict gas stirring conditions in the ladle, and specific models in commercial packages, as well as research codes, have been developed gradually to describe the complex physical and chemical phenomena. Furthermore, the coupling of turbulence models with multiphase models is also discussed. For physical modeling, some general empirical rules have not been analyzed sufficiently. Based on a comparison with the available experimental results, it is found that the mathematical models focusing on the mass transfer phenomenon and inclusion behaviors at the steel-slag interface, vacuum degassing at the gas–liquid interface, dissolution rate of the solid alloy at the liquid–solid interface, and the combination of fluid dynamics and thermodynamics need to be improved further. To describe industrial conditions using mathematical methods and improve numerical modeling, the results of physical modeling experiments and industrial trials must offer satisfactory validations for the improvement of numerical modeling.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Individual phase constitutive properties of a TRIP-assisted QP980 steel from a combined synchrotron X-ray diffraction and crystal plasticity approach

Microstructure-based constitutive models for multiphase steels require accurate constitutive properties of the individual phases for component forming and performance simulations. We address this requirement with a combined experimental/theoretical methodology which determines the critical resolved shear stresses and hardening parameters of the constituent phases in QP980, a TRIP assisted steel subject to a two-step quenching and partitioning heat treatment. High energy X-Ray diffraction (HEXRD) from a synchrotron source provided the average lattice strains of the ferrite, martensite, and austenite phases from the measured volume during in situ tensile deformation. The HEXRD data was then input to a computationally efficient, elastic-plastic self-consistent (EPSC) crystal plasticity model which estimated the constitutive parameters of different slip systems for the three phases via a trial-and-error approach. The EPSC-estimated parameters are then input to a finite element crystal plasticity (CPFE) model representing the QP980 tensile sample. The predicted lattice strains and global stress versus strain curves are found to be 8% lower that the EPSC model predicted values and from the HEXRD measurements, respectively. This discrepancy, which is attributed to the stiff secant assumption in the EPSC formulation, is resolved with a second step in which CPFE is used to iteratively refine the EPSC-estimated parameters. Remarkably close agreement is obtained between the theoretically-predicted and experimentally derived flow curve for the QP980 material.

Hu, X. H. (ORCID:0000000277355091)↗

DOE OSTI2021

Modelling the complex evaporated gas flow and its impact on particle spattering during laser powder bed fusion

The additive manufacturing (AM) of metals is becoming an increasingly important production process with the potential to replace traditional techniques such as casting. Laser Powder Bed Fusion (LPBF) is used in many applications to print metal parts from powder. The metal powder is heated locally with sufficient laser radiation that the liquid melt easily reaches its boiling temperature, which leads to a metallic vapour jet that can entrain both powder bed particles and molten droplets. The small size of laser-matter interaction site makes a detailed experimental analysis of the process challenging. Synchrotron X-ray imaging experiments are one of the few methods which can capture the dynamic melting and solidification processes. Comparing such experiments with computer simulations of the process is an important approach in order to better understand the manufacturing process and to analyse the influence of process parameters on the evaporated gas jet and the subsequent impact on particle ejection, leading to potentially reduced AM component quality. The melting and solidification of the metal powder is simulated using an Eulerian multiphase approach based on a control volume discretization of powder bed and substrate and a volume of liquid separation from melt and gas phase. The gas phase modelled as an ideal gas reaches velocities up to 100 m/s. Lagrangian particle tracking in the simulation demonstrates that the velocity fields calculated by the Eulerian multi-phase approach in combination with a standard drag-force model lead to particle accelerations in good agreement with those measured experimentally. In order to avoid numerical laborious Lagrangian calculations, a direct method to compare an Eulerian multiphase simulation with synchrotron X-ray experiments was introduced and validated. This approach is used to analyse the influence of process parameters including laser power and laser speed on the maximal acceleration of particles from the melt pool area. While the particle acceleration increases linearly with line energy in the conduction mode, a linear decrease of the acceleration with increasing line energy can be found in the transition mode before the accel-eration increases again with line energy in the keyhole mode.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Application of unsupervised deep learning to image segmentation and in-situ contact angle measurements in a CO 2 -water-rock system

Rock surface wettability is a critical property that regulates multiphase flows in porous media, which can be quantified using the surface contact angle (CA). X-ray micro-computed tomography (μCT) provides an effective approach to in-situ measurements of surface CAs. However, the CA measurement accuracy depends significantly on the quality of CT image segmentation, which is the clustering of CT pixels into separate phases. Inspired by this, we developed a deep learning (DL)-based CA measurement workflow. Motivated by the recent tremendous progress in unsupervised learning techniques and aiming to avoid expensive manual data annotations, an unsupervised DL pipeline for CT image segmentation was proposed and implemented, which includes unsupervised model training and post-processing. The unsupervised model training was driven by a novel loss function constrained with feature similarity and spatial continuity and implemented by iterative forward and backward paths; the former clustered the pixel-wise feature vectors extracted by convolution neural networks, whereas the latter updated the parameters using gradient descent. An over-segmentation strategy was adopted for model training. The post-processing steps based on agglomerative hierarchical clustering (AHC) were implemented to further merge the over-segmented model output to the desired cluster number, which is intended to improve the efficiency of image segmentation. The developed unsupervised DL pipeline was compared with other commonly-used image segmentation methods using pixel-wise and physics-based evaluation metrics on a synthetic raw-image dataset, which had a known ground truth. The unsupervised DL pipeline showed the best performance. Next, the segmented images were input to an automatic CA measurement tool, and the results were validated by comparisons with manual measurements. The CA values from the manual and automatic measurements showed similar distributions and statistical properties. The automatic measurement demonstrated a wider spectrum because of the much larger number of measurement data points. The primary novelty of the unsupervised DL pipeline developed in this study lies in the novel loss function and the over-segmentation strategy associated with AHC post-processing. Finally, the workflow has been proven an efficient tool for pore-scale wettability characterization, which has a wide range of applications in fundamental studies of multiphase flows in natural porous media, which have critical implications to geological carbon sequestration, hydrocarbon energy recovery, and contaminant transport in groundwater.

42 ENGINEERING↗