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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Verification and Validation of MFiX-PIC

This work is aimed at verification and validation (V&V) of particle-in-cell (PIC) approach in the National Energy Technology Laboratory’s (NETL) Multiphase Flow with Interphase eXchanges (MFiX-PIC) which was officially released in April 2019. Under verification, the results from MFiX-PIC are compared with exact or analytical solutions, while experimental results are used for benchmarking under validation. The test suite consists of the following cases: Terminal velocity. Particle advection in time-varying flow field. Particle settling in a dense medium. Evaporation. Rayleigh-Taylor instability. Minimum fluidization. Mini-circulating fluidized bed. The cases reported in a format consistent with the existing Verification and Validation Manual (Musser et al., 2018) explore a wide range of flow velocities and concentration regimes. Only one case considered in this work verifies the implementation of heat and mass transfer routines in MFiX-PIC, while a few other studies are currently underway to further expand the validation space in reacting flows. This study highlights the need for a rigorous analysis to objectively quantify the effect of model parameters. In addition, there is a scarcity of high-quality experimental data in the literature suitable for validating PIC methodology. Future efforts would include performing experiments which provide results for a valuable database. While designing such experiments, particle count should be significant to have sufficient particles per parcel while maintaining an optimal parcel to cell volume ratio. Also, datasets should have objectively assessed experimental uncertainty whereby confidence interval in those measurements become more explicit.

42 ENGINEERING↗
DOE OSTI2019

High Performance Computing to Enable Next-Generation Low-Temperature Waste Heat Recovery

US manufacturing industry fails to recover an estimated 900 trillion BTUs of low-temperature waste heat from its processes each year. A grand research challenge has been to develop waste heat recovery technology that can be applied to industrial manufacturing processes and vehicle operations. The Oak Ridge National Laboratory (ORNL)/Eaton research team performed computational research and development to design an innovative direct-contact heat exchanger (DCHE) technology to deliver low-cost, compact, longer-lifetime, high-efficiency waste heat recovery that is optimized for a low-temperature organic Rankine cycle. ORNL resources and expertise in high performance computing (HPC) and multiphase flows were utilized to realize this goal while advancing the fundamental understanding of two-phase, two-immiscible-fluid turbulent flow heat transfer for heat exchangers. In the first stage of the project, a computational fluid dynamics (CFD) model of a DCHE was developed. Verification and limited validation of the numerical solution were performed using experimental data from published literature. To support efforts in verification and validation, two-dimensional CFD models were also developed with the objective of investigating different boundary conditions to reach converged, steady-state solutions.Based on benchmarking efforts, a baseline industry-grade design of a DCHE was developed, which consists of two horizontal pipes of different cross-sectional areas – joined by a converging-diverging nozzle in the middle and relies on a three-phase system with co-current flows for operation. Evaporation of the cold liquid (n-pentane or methanol) by the hot liquid water occurs in the first pipe. The first pipe contains two inlets for liquid water and liquid pentane (or liquid methanol). The second pipe with the larger cross-sectional area serves as a gravity-driven phase-separator. It contains two outlets that are staggered to avoid entrainment of the liquid water phase by the gas phase. This baseline design resulted from several trial-and-error evaluations using two-dimensional CFD models. Confirmatory three-dimensional CFD models were also run for different mass flow rates and inlet temperatures (inlet water temperature ranging from 50°C to 90°C), and efficiency plots were produced to fully characterize the proposed industrial-grade design of the DCHE.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Aftershocks of a Chemical Explosion in Granite from the Source Physics Experiment Phase I

The Source Physics Experiment (SPE) is a multiphase experiment to better understand explosion source physics and thereby improve explosion monitoring. The rst phase (Phase I) examined the explosion source in a hard-rock medium and took place in a granite outcrop called the Climax Stock section of the Nevada National Security Site (NNSS). This series of chemical explosions are called the Wet Granite Geology (WGG) events, but are usually referred to simply as the SPE events (i.e., SPE-1, SPE-2, etc.). Event information for the chemical explosions is given in Table 1. The study of explosion aftershocks can aid in understanding of in-situ stresses and be used as a discriminant for earthquakes [Ford and Walter, 2010]. Sweeney and Harben reported no observed aftershocks for SPE-1 and -2, respectively. They calculated a minimum magnitude of observation based on the noise oor of the seismic array and predicted at least one or two events in the week after the events using the hard-rock aftershock model from Ford and Labak. Possible explanations for the null observation ranged from instrumental - poor seismometer coupling, to physical - the shallow depth of burial was unable to access the deep tectonic stress that causes some explosion aftershocks. We extend the analysis of Sweeney and Harben to the largest of the SPE Phase I chemical explosions, SPE-5, which was approximately a 5 tonne TNT-equivalent shot at 76.5 m depth. This event registered as an M L 2 on the University of Nevada, Reno seismic network and should produce a measurable aftershock sequence.

58 GEOSCIENCES↗
DOE OSTI2020

UNESE Data Analysis - Disko Elm Gas Transport Characteristics (NA-22 Quarterly Report)

Two research papers describing gas transport studies in subsurface containment environments appropriate for underground nuclear explosions were revised and accepted for publication in the peer-reviewed journals, Nature – Scientific Reports and Journal of Geophysical Research. The Nature – Scientific Reports paper is a primary deliverable and describes the gas-transport experiment performed in P Tunnel (NNSS) and 1) subsequent analysis of field data as part of the UNESE program. The Journal of Geophysical Research paper describes an experiment, supported mainly by DARPA and led by researchers at Weston Geophysical and New Mexico Tech., with 2) analyses supported by this project to evaluate the ability of SF6 gas tracer to track xenon gas migration under conditions related to a previous UNESE experiment. Two new tasks consider 3) evaluation of detonation heating and multiphase flow on arrival of xenon at the surface and 4) the impact of surface or Langmuir adsorption of gases being transported through pores and along fractures.

58 GEOSCIENCES↗
DOE OSTI2020

UNESE Data Analysis-Disko Elm Gas Transport Characteristics (NA-22 Quarterly Report)

Recently published papers have demonstrated the impact of sorption mechanisms on gas transport in the subsurface following an underground nuclear explosion. To include sorption processes in the multi-physics models of noble gas production and transport, researchers have conducted experiments of gas sorption in geologic materials and calibrated a linear (Henry’s law) sorption model for all gases in various geologic materials. As a part of Task #4, we requested the experimental data from Sandia Laboratories and derived a dual-mode (Henry’s absorption and Langmuir adsorption) sorption model. The derived model better describes the nonlinear sorption mechanism with much higher fitness with the experimental data. When gas concentrations are relatively low (in the conditions of field experiments or underground nuclear explosions) compared to those used sorption experiments, the nonlinear sorption model can be approximated as a linear sorption model. The equivalent Henry’s constant, which equals the product of Langmuir capacity and affinity, is systematically higher than the literature values. Further analyses and comparison of sorption models are planned in FY2020 Q4 and the sorption model will be coupled in models of nonisothermal multiphase transport for studying noble gas detectability.

58 GEOSCIENCES↗
DOE OSTI2020

World Congress on High Entropy Alloys (HEA 2019) (Final Technical Report)

The World Congress on High Entropy Alloys (HEA 2019) was a new, cross-disciplinary technical forum designed to share the latest research advances in materials with high configurational entropy, including both single-phase and multiphase (compositionally complex) alloys. This inaugural World Congress on High Entropy Alloys (HEA 2019) was held in Seattle, Washington from November 17-20, 2019 with the goal of HEA 2019 to assemble the international community of HEA stakeholders – including researchers, educators, and engineers – to capture the current state-of-the-art, identify current gaps in HEA efforts, and to set the stage for the future growth and application of HEAs worldwide. HEA 2019 was the environment for leaders in this field to showcase their researc, and network with their peers to informally discuss the latest developments in high entropy alloys, while also making valuable professional connections. The goal of the organizers was to ensure a high-quality conference that held a strong international presence and aimed to highlight the important advances in HEA research on a global scale. Student participation was greatly encouraged in order to give students exposure to recent advances in this field. This meeting was open to all interested individuals and attempted to provide the most advanced technical meeting possible, with a mixture of attendees from research and development, industry, and education.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Computational Fluid Dynamics Analysis of a 12 MW Circulating Fluidized Bed Rise

A three-dimensional (3D) two fluid model (TFM) model of the 12 MW circulating fluidized bed (CFB) riser at Chalmers University was developed using the open-source Multiphase Flow with Interphase eXchanges (MFiX) Software Suite. The hydrodynamic behavior of the riser was validated by comparing axial pressure profiles from experimental measurements with the results from the simulations. Under some of the operating conditions where there was no external circulation of solids, the pressure profiles from the simulation matched well with the experimental measurements. For the cases where there was external circulation of solids, the pressure profiles with the monodisperse solid phase modeling underpredicted the solids concentration in the freeboard region. With the inclusion of polydispersity in the model, the predicted pressure profiles agreed well with the experimental measurements. A two-dimensional (2D) model of the riser was used to perform simulations of coal combustion. The predicted flue gas outlet compositions of oxygen and carbon dioxide compared reasonably to experiments. The experiments also reported some concentration of carbon monoxide which was overpredicted in the simulations. Additional experimental data such as axial oxygen concentration profile and pressure profiles were also compared with the experiment. It was observed that the oxygen concentration in the bottom bed from the simulations was higher than in the experiments, which suggested that most of the oxidation reactions occurred in the bottom bed. The concentration of volatiles and char in the simulations was lower in the bottom bed than in the experiments, which suggest that there is not sufficient penetration of the solid phase species into the bed.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2020

SFAI and Related Technologies

Researchers at Los Alamos have developed Swept-Frequency Acoustic Interferometry (SFAI) a technology that enables businesses to have greater control over their industrial processes, allowing for significantly improved efficiency by giving operators vital composition and flow rate information in real-time. This technology fills the information gap by providing this data non-invasively and at a fraction of the cost of traditional composition meters. SFAI uses engineered ultrasound and advanced signal processing to characterize multiphase flow (e.g., liquids, gasses, multi-phase mixtures) and other flows inside sealed containers and flow pipes. By being both low-cost and non-invasive, this technology is set to disrupt the current oil field monitoring state-of-the-art by providing individual well-level composition data, compared to the multi-well macroscopic information that is currently available. We are seeking a commercialization partner to license the technology or fund us through a Cooperative Research and Development Agreement (CRADA) to a further develop a usable product for commercial purposes.

03 NATURAL GAS↗
DOE OSTI2020

Fast Computational Algorithms for Partial Differential Equations and Uncertainty Quantifications

This project concerned the construction, testing and analysis of computational algorithms for solving parameterized and stochastic partial differential equations. The study and understanding of equations of this type is of fundamental importance in numerous engineering and scientific applications. Examples include simulation of plasma dynamics in models of electric propulsion and nuclear fusion, simulation of multiphase flows, such as the flow of water, gas and oil in reservoirs, and structural analysis of the dependence of structures on materials. Parametrization is used in such settings when properties of the models such as viscosity of fluids or electric resistivity of materials are not precisely understood and instead are treated as random variables. The resulting solutions are themselves random, and having such solutions will enable engineers to use probabilistic methods to assess the likelihood of events, for example, whether a pollutant in a liquid will exceed a limit, and to use such analyses to develop ways to ensure positive outcomes. Construction of accurate (high resolution) computational solutions is expensive, requiring significant computer time and computational resources, and there is need to reduce computational cost to make simulation useful and effective. The aim of the project was to construct algorithms to efficiently compute surrogate solutions to parameterized problems to allow for efficient and accurate simulation. The technical approach used focused on two related strategies, based on rank-reduction methods and reduced-order models. These methods construct surrogate solutions of parameter-dependent models by projection or interpolation into low-dimensional approximation spaces. Cost savings are achieved if the low-dimensional spaces can be identified and constructed efficiently and if the resulting low-dimensional algebraic systems can be solved cheaply. Accomplishments include: Theoretical and empirical demonstration of the effectiveness of fast multigrid solution strategies for computing low-rank representations of parameter-dependent solutions to discrete partial differential equations, including the first proof establishing so-called textbook convergence properties for low-rank methods. Development of efficient solution algorithms for solving nonlinear parameter-dependent partial differential equations used in models of fluid dynamics. Developent of efficient algorithms for low-rank representation of solutions of time-dependent simulations of fluid dynamics using multi-dimensional tensor representations of solutions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Initial Evaluation of Nek-2P for Modeling of Liquid Metal Heat Pipes

A heat pipe is two-phase heat transfer device which relies on surface tension and capillary pressure to provide a very efficient heat transfer mechanism. Currently, there is interest in designing micro nuclear power reactors using high temperature heat pipes to provide totally passive cooling. To support this, heat pipe simulation capabilities must be developed. The spectral element multiphase CFD code, Nek-2P is being considered for use in providing high-fidelity results which will drive the development of reduced order models. This work is focused on an initial evaluation of the capabilities of Nek-2P to meet this goal. The two-fluid model is used in Nek-2P along with a set of closure models formulated for simulating heat pipes. Specifically, an interfacial force modeling the surface tension effect in the pores of the wick is included. Initial simulations using this model have been performed for conditions approaching nominal values for a sodium heat pipe. Nek-2P is able to qualitatively reproduce the expected results for the volume fraction, velocity, and pressure distributions with reasonable results for the phasic temperatures. This indicates the viability of using Nek-2P to perform more in-depth investigations. However, significant quantitative differences are noted between results and conditions typical of a sodium heat pipe. These differences in results are expected to diminish as the differences between the simulated conditions and the target conditions decreases. Additionally, challenges in simulating heat pipes with Nek-2P have been identified. Future work will focus on addressing these challenges and performing investigations of the operational limits of sodium heat pipes.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Deterministic Calibration of MFiX-PIC, Part 1: Settling Bed

The Particle-in-cell (PIC) numerical approach for modeling granular solids in fluid flow has gained significant interest in recent years. Valued for its often shorter time-to-solution, the PIC formulation relies on modeling statistical groupings of particles called parcels in cooperation with a solids stress model to affect local solids velocity. This is in contrast to the discrete element model (DEM) where every particle in a system is modelled individually and directly coupled to local solids velocity through Newtonian mechanics. The U.S. Department of Energy (DOE), National Energy Technology Laboratory (NETL) develops and maintains Multiphase Flow with Interphase eXchanges (MFiX), a collection of open-source computational fluid dynamics (CFD) solvers. Included in the MFiX suite are traditional two-fluid model (TFM) and DEM solvers, and a recently added PIC solver (NETL, 2021). In general, PIC methodologies offer an accuracy trade-off in lieu of computational speed; and therefore, it is important to assess the credibility of MFiX-PIC simulations. For this purpose, a systematic verification, validation and uncertainty quantification (VVUQ) effort was initiated at NETL to assess the new PIC solver

42 ENGINEERING↗
DOE OSTI2021

NRIC Integrated Energy Systems Demonstration Pre-Conceptual Designs

This report presents pre-conceptual design scenarios for a potential multiphase demonstration program for innovative uses of nuclear energy with the National Reactor Innovation Center (NRIC) and the Crosscutting Technology Development Integrated Energy Systems (CTD IES) program in the U.S. Department of Energy’s Office of Nuclear Energy. The demonstration program would address the need for low-carbon energy sources among industry stakeholders by identifying and implementing high-impact advanced nuclear projects within a holistic systems perspective. Battelle Energy Alliance, LLC, the managing and operating contractor for the U.S. Department of Energy’s Idaho National Laboratory (INL) in Idaho Falls, Idaho, is seeking Expressions of Interest (EOI) for industry stakeholder participation in the potential demonstration program. Funding sources have not yet been identified for the demonstration program. Responses to the EOI will shape the development and funding requirements for the potential program and inform the down-selection of project designs for further planning and analysis from the wide set of pre-conceptual design scenarios shown in this report. This introductory section summarizes the need for low-carbon energy sources, describes the phases envisioned for the demonstration program, and outlines the organization of this report.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

A Proposed Common Model of Multi-phase Strength and Equation of State for a Tri-laboratory Collaboration (Working Draft 1.1)

The proposed simple common model for multiphase strength and EoS (CMMP) is meant to be sufficiently simple that each of the collaborating labs can share in a common starting point. Another objective is to start with relatively simple assumptions, which will not necessarily capture details of the physical processes, and incrementally add complexity in order to identify the minimal-needed technical detail. Through this co-evolution of model and experiment, we will better learn the importance of various theoretical approximations and where to invest future resources in experiment and model development. This simple framework is based on pressure and temperature equilibrium of all co-existing phases combined with deviatoric stress averaging through a volume fraction weighted ow stress and a volume fraction weighted shear modulus. Implementations of the framework based on equilibrium phase fractions (i.e. instantaneous kinetic rate) and for finite rate transition kinetics are proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Impact of clays on the compressibility and permeability of sands during methane extraction from gas hydrate

The quantity of methane potentially recoverable from gas hydrate is large enough to motivate federally-supported production tests in several countries, which in turn motivates studies of reservoir production efficiency. Evaluating long-term production well viability involves modeling permeability evolution in the reservoir sediments around the production well because processes reducing the flow of gas into the production well also reduce the long-term economic viability of the well. Fine particles, such as clays, exist nearly ubiquitously in the permafrost and marine settings that typically host gas hydrate, and fines reacting to fluid flow by migrating and clogging pore throats can reduce flow toward the production well. Many fines are sensitive to variations in pore-fluid chemistry, swelling in reaction to in situ pore brine being displaced by fresh water liberated from hydrates during dissociation. Additionally, fine particles tend to collect at gas/water interfaces created by the multiphase flow of gas and water. Thus, as methane and fresh water flow from the hydrate-dissociation front toward the production well, fine particles in the reservoir sands, interbedded fine-grained layers and seal layers can be swelled, migrated (or both), potentially clogging pathways and limiting flow to the production well.

03 NATURAL GAS↗
DOE OSTI2021

ORNL Input to GDSA Repository Systems Analysis FY21

This document satisfies the M3 milestone M3SF-21OR010304082 titled “ORNL Input to GDSA Repository Systems.” This document describes the current status of Oak Ridge National Laboratory’s (ORNL’s) efforts related to analyses of dual-purpose canister (DPC) disposal in unsaturated alluvium with a focus on thermal hydrological constraints on criticality timing and power output. This analysis updates previous analyses of thermal hydrological constraints on timing and power output of a potential criticality event in Dual-Purpose Canisters (DPCs) in a hypothetical repository in unsaturated alluvium using a more realistic representation of heat transport inside dry DPCs. PFLOTRAN was used for the simulations of multiphase thermal hydrology near a single DPC. The scenario considers a DPC failure at 9000 years, allowing water to enter and eventually fill the DPC. Once the DPC is filled to a level that could support a criticality event, different values for criticality power output were added to the decay heat. The main objective is to bound the power output that could be produced by a criticality event without driving water out of the package. For the conditions analyzed here, following a package breach, the alluvial formation could supply enough water to allow enough accumulation in the DPC to support a criticality event. However, the power output that would be generated is limited to modest values by loss of water moderator due to evaporation and vapor diffusion. In the reference case scenario, the DPC would not start to fill with water until about 16,000 years post closure and would not fill to a level that allows a criticality event until approximately 25,000 years post closure. The long-term average power output that could be sustained without driving off the water and terminating the criticality event is limited to approximately 100 W. Sensitivity to assumed conditions and parameters in the reference case, especially the deep percolation rate, need to be addressed but could not be undertaken because of numerical failures of the PFLOTRAN code running in general mode in the dry conditions of an unsaturated alluvium repository

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Status Update: Deposition Modeling For SNF Canister CISCC

This report fulfills the M3 milestones M3SF-21PN010207025 & M3SF-20PN0102070412. During fiscal year (FY) 2020, Pacific Northwest National Laboratory (PNNL) worked to further develop the FY 2019 deposition and particle tracking models. This status report outlines these efforts and presents the progress made so far. Model development work is ongoing and is planned to continue in FY 2021. The FY 2020 model development included work on: Wind Effects. Model development and sensitivity studies, investigated how wind direction and speed affect deposition; Brownian Motion. Implementing Brownian Motion into existing models; Particle Size Variability. Depending on the particle composition, the diameter of the particle may vary with changes in relative humidity. Models were developed to analyze this; Multiphase and Fluid Film Modeling. Investigating canister surface wetting and drying, and how this effects overall deposition. Models were developed to analyze this; Difusophoresis. Performing initial work to implement diffusiophoresis into the existing models; Turbophoresis. Performing initial work to implement turbophoresis into the existing models. Much of this work will continue into FY21. The authors present initial results and discus current and future work.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Integrated Multiphysics Modeling of Environmentally Assisted Brittle Fracture

Brittle materials, such as cement, compose major portions of built infrastructure and are vulnerable to degradation and fracture from chemo-mechanical effects. Currently, methods of modeling infrastructure do not account for the presence of a reactive environment, such as water, on the acceleration of failure. Here, we have developed methodologies and models of concrete and cement fracture that account for varying material properties, such as strength, shrinkage, and fracture toughness due to degradation or hydration. The models have been incorporated into peridynamics, non-local continuum mechanics methodology, that can model intersecting and branching brittle fracture that occurs in multicomponent brittle materials, such as concrete. Through development of new peridynamic capabilities, decalcification of cement and differential shrinkage in clay-cement composites have been evaluated, along with exemplar problems in nuclear waste cannisters and wellbores. We have developed methods to simulate multiphase phenomena in cement and cement-composite materials for energy and infrastructure applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A New Approach to Fundamental Mechanism Discovery in Polymer Upcycling

We present a new experimental methodology for detailed experimental investigations of depolymerization reactions over solid catalysts. This project aims to address a critical need in fundamental research on chemical upcycling of polymers – the lack of rapid, sensitive, isomerselective probing techniques for the detection of reaction intermediates and products. Our method combines a heterogeneous catalysis reactor for the study of multiphase (gas/polymer melt/solid) systems, coupled to a vacuum UV photoionization time-of-flight mass spectrometer. This apparatus draws on our expertise in probing complex gas-phase chemistry and enables highthroughput, detailed chemical speciation measurements of the gas phase above the catalyst, providing valuable information on the heterogeneous catalytic reactions. Using this approach, we investigated the depolymerization of high-density polyethylene (HDPE) over Ir-doped zeolite catalysts. We showed that the product distribution was dominated by low-molecular weight alkenes with terminal C=C double bonds and revealed the presence of many methyl-substituted alkenes and alkanes, suggesting extensive methyl radical chemistry. In addition, we investigated the fundamental reactivity of model oligomer molecules n-butane and isobutane over ZSM-5 zeolites. We demonstrated the first direct detection of methyl radical intermediates, confirming the key role of methyl in zeolite-catalyzed activation of alkanes. Our results show the potential of this experimental method to achieve deep insight into the complex depolymerization reactions and pave the way for detailed mechanistic studies, leading to increased fundamental understanding of key processes in chemical upcycling of polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗