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DOE OSTI2011

Spin-orbit and rotational couplings in radiative association of C({sup 3}P) and N({sup 4}S) atoms

The role of spin-orbit and rotational couplings in radiative association of C({sup 3}P) and N({sup 4}S) atoms is investigated. Couplings among doublet electronic states of the CN radical are considered, giving rise to a 6-state model of the process. The solution of the dynamical problem is based on the L{sup 2} method, where a complex absorbing potential is added to the Hamiltonian operator in order to treat continuum and bound levels in the same manner. Comparison of the energy-dependent rate coefficients calculated with and without spin-orbit and rotational couplings shows that the couplings have a strong effect on the resonance structure and low-energy baseline of the rate coefficient.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Measurement of the Coupling Constant of the Higgs Boson with a (tt)-bar Heavy Quark Pair

The process of production of a Higgs boson H{sub SM} of the Standard Model (the H , h , and A bosons of the Minimal Supersymmetric Standard Model) and a (tt)-bar heavy fermion pair in arbitrarily polarized electronpositron beams e{sup −}e{sup +}→H{sub SM} (tt)-bar (e{sup −}e{sup +}→H (tt)-bar ,e{sup −}e{sup +}→h (tt)-bar ,and e{sup −}e{sup +}→A (tt)-bar ) is investigated. Analytical expressions for the differential cross sections of the processes are obtained, peculiarities of the behavior of the cross sections as functions of the energies and emission angles of the particles are investigated, and the possibility of measuring the coupling constant of the Higgs boson with a (tt)-bar quark pair is discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1997

Measurement Capabilities of Planar Doppler Velocimetry in Large-Scale Wind Tunnels

Over the past few years, Planar Doppler Velocimetry (PDT) has been shown by several laboratories to offer an attractive means for measuring three-dimensional velocity vectors everywhere in a light sheet placed in a flow. Unlike some other optical means of measuring flow velocities, PDT is particularly attractive for use in large wind tunnels where distances to the sample region may be several meters, because it does not require the spatial resolution and tracking of individual scattering particles or the alignment of crossed beams at large distances. To date, demonstrations of PDT (also called Doppler Global Velocimetry by some authors) have been made either in low speed flows without quantitative comparison to other measurements, or in supersonic flows where the Doppler shift is large and its measurement is relatively insensitive to instrumental errors. Moreover, most reported applications have relied on the use of continuous-wave lasers, which limit the measurement to time-averaged velocity fields. This work summarizes the results of two previous studies of PDT in which the use of pulsed lasers to obtain instantaneous velocity vector fields is evaluated. The objective has been to quantitatively define and demonstrate PDT capabilities for applications in large-scale wind tunnels that are intended primarily for the testing of rotorcraft and subsonic aircraft at speeds typically less than 100 m/s. For such applications, the adequate resolution of low-speed flow fields requires accurate measurements of small Doppler shifts that are obtained at distances of several meters from the sample region and with a field of view that is sufficient to encompass the entire region of interest. The use of pulsed lasers provides the unique capability to obtain not only time-averaged fields, but also their statistical fluctuation amplitudes and the spatial excursions of unsteady flow regions such as wakes, separations, and rotor-tip vortices. To accomplish the objectives of these studies, the PDT measurement process was first modeled and its performance evaluated computationally. The noise sources considered included those related to the optical and electronic properties of Charge-Coupled Device (CCD) arrays and to speckle effects associated with the coherent illumination of aerosols from pulsed lasers. The signal noise estimates were incorporated into the PDT signal analysis process and combined with computed scattering signals using a Mae scattering theory for a distributed range of aerosol particle sizes. The results are used to define the necessary instrument configuration, to show that the expected signal levels from a practical PDT system are sufficiently large to allow its useful application in large facilities, and to show that the expected velocity measurement uncertainties are small compared to the mean velocities of interest for most subsonic, large-scale wind tunnel testing, Experimental studies using several bench-top setups are then described that validate the physics of the PDT model and demonstrate the ability to obtain accurate PDT measurements using procedures that are compatible with large-scale wind tunnel operations. The PDT measurement capabilities found in this study lead to the conclusion that PDT offers significant advantages compared to other means of measuring velocity fields in large-scale wind tunnels, including those operating at low speeds.

McKenzie, Robert L.↗

DOE OSTI2017

Metal Big Area Additive Manufacturing: Process Modeling and Validation

Metal Big Area Additive Manufacturing (mBAAM) is a new additive manufacturing (AM) technology for printing large-scale 3D objects. mBAAM is based on the gas metal arc welding process and uses a continuous feed of welding wire to manufacture an object. An electric arc forms between the wire and the substrate, which melts the wire and deposits a bead of molten metal along the predetermined path. In general, the welding process parameters and local conditions determine the shape of the deposited bead. The sequence of the bead deposition and the corresponding thermal history of the manufactured object determine the long range effects, such as thermal-induced distortions and residual stresses. Therefore, the resulting performance or final properties of the manufactured object are dependent on its geometry and the deposition path, in addition to depending on the basic welding process parameters. Physical testing is critical for gaining the necessary knowledge for quality prints, but traversing the process parameter space in order to develop an optimized build strategy for each new design is impractical by pure experimental means. Computational modeling and optimization may accelerate development of a build process strategy and saves time and resources. Because computational modeling provides these opportunities, we have developed a physics-based Finite Element Method (FEM) simulation framework and numerical models to support the mBAAM process s development and design. In this paper, we performed a sequentially coupled heat transfer and stress analysis for predicting the final deformation of a small rectangular structure printed using the mild steel welding wire. Using the new simulation technologies, material was progressively added into the FEM simulation as the arc weld traversed the build path. In the sequentially coupled heat transfer and stress analysis, the heat transfer was performed to calculate the temperature evolution, which was used in a stress analysis to evaluate the residual stresses and distortions. In this formulation, we assume that physics is directionally coupled, i.e. the effect of stress of the component on the temperatures is negligible. The experiment instrumentation (measurement types, sensor types, sensor locations, sensor placements, measurement intervals) and the measurements are presented. The temperatures and distortions from the simulations show good correlation with experimental measurements. Ongoing modeling work is also briefly discussed.

Additive Manufacturing↗

DOE OSTI2021

Multichannel deconvolution of vibrational signals: A state-space inverse filtering approach

Deconvolution of noisy measurements, especially when they are multichannel, has always been a challenging problem. The processing techniques developed range from simple Fourier methods to more sophisticated model-based parametric methodologies based on the underlying acoustics of the problem at hand. Methods relying on multichannel mean-squared error processors (Wiener filters) have evolved over long periods from the seminal efforts in seismic processing. However, when more is known about the acoustics, then model-based state-space techniques incorporating the underlying process physics can improve the processing significantly. The problems of interest are the vibrational response of tightly coupled acoustic test objects excited by an out-of-the-ordinary transient, potentially impairing their operational performance. Further, employing a multiple input/multiple output structural model of the test objects under investigation enables the development of an inverse filter by applying subspace identification techniques during initial calibration measurements. Feasibility applications based on a mass transport experiment and test object calibration test demonstrate the ability of the processor to extract the excitations successfully.

42 ENGINEERING↗

DOE OSTI2011

Assessing regional scale predictions of aerosols, marine stratocumulus, and their interactions during VOCALS-REx using WRF-Chem

This study assesses the ability of the recent chemistry version (v3.3) of the Weather Research and Forecasting (WRF-Chem) model to simulate boundary layer structure, aerosols, stratocumulus clouds, and energy fluxes over the Southeast Pacific Ocean. Measurements from the VAMOS Ocean-Cloud-Atmosphere-Land Study Regional Experiment (VOCALS-REx) and satellite retrievals (i.e., products from the MODerate resolution Imaging Spectroradiometer (MODIS), Clouds and Earth's Radiant Energy System (CERES), and GOES-10) are used for this assessment. The Morrison double-moment microphysics scheme is newly coupled with interactive aerosols in the model. The 31-day (15 October-16 November 2008) WRF-Chem simulation with aerosol-cloud interactions (AERO hereafter) is also compared to a simulation (MET hereafter) with fixed cloud droplet number concentrations in the microphysics scheme and simplified cloud and aerosol treatments in the radiation scheme. The well-simulated aerosol quantities (aerosol number, mass composition and optical properties), and the inclusion of full aerosol-cloud couplings lead to significant improvements in many features of the simulated stratocumulus clouds: cloud optical properties and microphysical properties such as cloud top effective radius, cloud water path, and cloud optical thickness. In addition to accounting for the aerosol direct and semi-direct effects, these improvements feed back to the simulation of boundary-layer characteristics and energy budgets. Particularly, inclusion of interactive aerosols in AERO strengthens the temperature and humidity gradients within the capping inversion layer and lowers the marine boundary layer (MBL) depth by 130 m from that of the MET simulation. These differences are associated with weaker entrainment and stronger mean subsidence at the top of the MBL in AERO. Mean top-of-atmosphere outgoing shortwave fluxes, surface latent heat, and surface downwelling longwave fluxes are in better agreement with observations in AERO, compared to the MET simulation. Nevertheless, biases in some of the simulated meteorological quantities (e.g., MBL temperature and humidity) and aerosol quantities (e.g., underestimations of accumulation mode aerosol number) might affect simulated stratocumulus and energy fluxes over the Southeastern Pacific, and require further investigation. The well-simulated timing and outflow patterns of polluted and clean episodes demonstrate the model's ability to capture daily/synoptic scale variations of aerosol and cloud properties, and suggest that the model is suitable for studying atmospheric processes associated with pollution outflow over the ocean. The overall performance of the regional model in simulating mesoscale clouds and boundary layer properties is encouraging and suggests that reproducing gradients of aerosol and cloud droplet concentrations and coupling cloud-aerosol-radiation processes are important when simulating marine stratocumulus over the Southeast Pacific.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Short‐term time step convergence in a climate model

Abstract This paper evaluates the numerical convergence of very short (1 h) simulations carried out with a spectral‐element (SE) configuration of the Community Atmosphere Model version 5 (CAM5). While the horizontal grid spacing is fixed at approximately 110 km, the process‐coupling time step is varied between 1800 and 1 s to reveal the convergence rate with respect to the temporal resolution. Special attention is paid to the behavior of the parameterized subgrid‐scale physics. First, a dynamical core test with reduced dynamics time steps is presented. The results demonstrate that the experimental setup is able to correctly assess the convergence rate of the discrete solutions to the adiabatic equations of atmospheric motion. Second, results from full‐physics CAM5 simulations with reduced physics and dynamics time steps are discussed. It is shown that the convergence rate is 0.4—considerably slower than the expected rate of 1.0. Sensitivity experiments indicate that, among the various subgrid‐scale physical parameterizations, the stratiform cloud schemes are associated with the largest time‐stepping errors, and are the primary cause of slow time step convergence. While the details of our findings are model specific, the general test procedure is applicable to any atmospheric general circulation model. The need for more accurate numerical treatments of physical parameterizations, especially the representation of stratiform clouds, is likely common in many models. The suggested test technique can help quantify the time‐stepping errors and identify the related model sensitivities.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2023

Broader Impacts and Outreach Videos on Ocean Physics and Biogeochemistry

This is just a preliminary NF1676 in advance of filming for a project....A convergent team of experts in biology, chemistry, physics, engineering, mathematics, and computational modeling examine how dynamic and coupled phytoplankton-pathogen-particle-predator linkages coalesce to explain the observed high spatial variability in the efficiency of the export of particulate organic carbon (POC) to the deep ocean. They elucidate and quantify the linkages between viruses and ballast minerals to increase understanding of carbon cycling in the oceanic biological carbon pump and the impact of viruses within it. By providing knowledge than can be used to improve the parameterization of carbon export in Earth system models, the project will help reduce uncertainty in regional marine biogeochemical projections, potentially improving marine ecosystem and fisheries management on timescales from seasons to decades. The project includes activities that provide teaching resources and hands-on training to educators within a ‘Tools of Science’ program that provides a simple and succinct way to communicate the process of scientific research to students in a way that is useful to teachers. The project couples laboratory-based experiments on model host-virus-grazer systems with extensive field based observational and manipulative studies on natural populations of diatoms and coccolithophores, the two phytoplankton groups that account for most of the estimated particulate organic matter flux to the deep ocean. Experiments and measurements integrate diagnostic biological and chemical controls on infection and particle coagulation theory with microscale physics and grazing to quantify links to each hypothesized export mechanism under field-relevant turbulent conditions. Cutting-edge engineering and analytical tools are used to diagnose and track infection dynamics while characterizing and quantifying particle aggregation and disaggregation, mineral dissolution, sinking dynamics, grazing rates, and fecal pellet production at unprecedented resolution and under well-defined, microscale physical regimes. Field campaigns elucidate the relative efficiency of hypothesized mechanisms in stimulating POC export in natural blooms, while providing bulk and size-resolved estimates of POC flux.

Daniel B Whitt↗

DOE OSTI2015

AIM for Allostery: Using the Ising Model to Understand Information Processing and Transmission in Allosteric Biomolecular Systems

In performing their biological functions, molecular machines must process and transmit information with high fidelity. Information transmission requires dynamic coupling between the conformations of discrete structural components within the protein positioned far from one another on the molecular scale. This type of biomolecular “action at a distance” is termed allostery. Although allostery is ubiquitous in biological regulation and signal transduction, its treatment in theoretical models has mostly eschewed quantitative descriptions involving the system’s underlying structural components and their interactions. Here, we show how Ising models can be used to formulate an approach to allostery in a structural context of interactions between the constitutive components by building simple allosteric constructs we termed Allosteric Ising Models (AIMs). We introduce the use of AIMs in analytical and numerical calculations that relate thermodynamic descriptions of allostery to the structural context, and then show that many fundamental properties of allostery, such as the multiplicative property of parallel allosteric channels, are revealed from the analysis of such models. The power of exploring mechanistic structural models of allosteric function in more complex systems by using AIMs is demonstrated by building a model of allosteric signaling for an experimentally well-characterized asymmetric homodimer of the dopamine D2 receptor.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2015

Simulation Apps Bring Us Closer to Mars

My work with mathematical modeling and computer simulations began in earnest in 1987 when I signed on with the National Aeronautics and Space Administration, better known as NASA. At the time I was developing computer simulations to support the design of carbon dioxide (CO2) removal systems for the International Space Station (ISS) life support system. CO2 is a human metabolic waste, produced at a rate of a kilogram per day per crewmember. CO2 must be removed from the crew cabin, as it will quickly become detrimental to crew health. The systems used to remove CO2 are typically based on sorption processes, which include complex interactions of heat transfer, mass transfer, and gas flow through porous media. At this time, there were no commercial options for solving a set of coupled mathematical models such as partial differential equations (PDEs); you either force-fit the physics into a thermal analysis package or wrote your own code, complete with discretization, meshing, and solution algorithms. Unfortunately, coding CO2 removal processes from scratch did not allow an appropriate focus on the challenging yet crucial task of understanding and capturing the underlying physics via appropriate mathematical models. Configuration control was often simply ignored due to tight schedules, resulting in a code that would be quicker for a second party to rewrite than modify. In the early 2000s, I decided to move CO2 removal simulations to a platform with built-in meshing, solvers, and postprocessing capabilities, and that could solve user-defined multiphysics PDEs. The program chosen to meet these needs was COMSOL Multiphysics®. Along with freeing the engineer to focus on the underlying physics, a degree of configuration control was automatically achieved via a consistent user interface, thus allowing COMSOL users to share computer models. My team has developed simulations that are already providing a valuable debugging capability for the ISS CO2 removal system, and will provide guidance in upgrades to that system.

Knox, Jim↗

DOE OSTI2017

Measurement of electroweak-induced production of W$\gamma$ with two jets in pp collisions at $ \sqrt{s}=8 $ TeV and constraints on anomalous quartic gauge couplings

A measurement of electroweak-induced production of Wγ and two jets is performed, where the W boson decays leptonically. The data used in the analysis correspond to an integrated luminosity of 19.7 fb$^{−1}$ collected by the CMS experiment in $ \sqrt{s}=8 $ TeV proton-proton collisions produced at the LHC. Candidate events are selected with exactly one muon or electron, missing transverse momentum, one photon, and two jets with large rapidity separation. An excess over the hypothesis of the standard model without electroweak production of Wγ with two jets is observed with a significance of 2.7 standard deviations. The cross section measured in the fiducial region is 10.8 ± 4.1(stat) ± 3.4(syst) ± 0.3(lumi) fb, which is consistent with the standard model electroweak prediction. The total cross section for Wγ in association with two jets in the same fiducial region is measured to be 23.2 ± 4.3(stat) ± 1.7(syst) ± 0.6(lumi) fb, which is consistent with the standard model prediction from the combination of electroweak and quantum chromodynamics-induced processes. No deviations are observed from the standard model predictions and experimental limits on anomalous quartic gauge couplings f$_{M,0−7}$ /Λ$^{4}$, f$_{T,0−2}$ /Λ$^{4}$, and f$_{T,5−7}$ /Λ$^{4}$ are set at 95% confidence level.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Moist Static Energy Budget Analysis of Tropical Cyclone Intensification in High-Resolution Climate Models

Abstract Tropical cyclone intensification processes are explored in six high-resolution climate models. The analysis framework employs process-oriented diagnostics that focus on how convection, moisture, clouds, and related processes are coupled. These diagnostics include budgets of column moist static energy and the spatial variance of column moist static energy, where the column integral is performed between fixed pressure levels. The latter allows for the quantification of the different feedback processes responsible for the amplification of moist static energy anomalies associated with the organization of convection and cyclone spinup, including surface flux feedbacks and cloud-radiative feedbacks. Tropical cyclones (TCs) are tracked in the climate model simulations and the analysis is applied along the individual tracks and composited over many TCs. Two methods of compositing are employed: a composite over all TC snapshots in a given intensity range, and a composite over all TC snapshots at the same stage in the TC life cycle (same time relative to the time of lifetime maximum intensity for each storm). The radiative feedback contributes to TC development in all models, especially in storms of weaker intensity or earlier stages of development. Notably, the surface flux feedback is stronger in models that simulate more intense TCs. This indicates that the representation of the interaction between spatially varying surface fluxes and the developing TC is responsible for at least part of the intermodel spread in TC simulation.

Wing, Allison A.↗

DOE OSTI2018

Bioprocess development for muconic acid production from aromatic compounds and lignin

Muconic acid (MA) is a bio-based platform chemical that can be converted into the commodity petrochemical building blocks adipic acid or terephthalic acid, or used in emerging, performance-advantaged materials. MA is a metabolic intermediate in the ß-ketoadipate pathway, and can be produced from carbohydrates or other traditional carbon sources via the shikimate pathway. MA can also be produced from lignin-derived aromatic compounds with high atom efficiency through aromatic-catabolic pathways. Metabolic engineering efforts to date have developed efficient muconic acid-producing strains of the aromatic-catabolic microbe Pseudomonas putida KT2440, but the titers, productivities, and yields from aromatic compounds in most cases remain below the thresholds needed for industrially-relevant bioreactor cultivations. To that end, this work presents further process and host development towards improving MA titers, yields, and productivities, using the hydroxycinnamic acids, pcoumaric acid and ferulic acid, as model aromatic compounds. Coupling strain engineering and bioprocess development enabled the discovery of new bottlenecks in P. putida that hinder MA production from these compounds. A combination of gene overexpression and removal of a global catabolic regulator resulted in highyielding strains (100% molar yield). Maximum MA titers of 50 g/L, which is near the lethal toxicity limit in this bacterium, and productivities over 0.5 g/L/h were achieved in separate process configurations. Additionally, a high-pH feeding strategy, which could potentially reduce the salt load and enable higher titers by decreasing product dilution, was tested with model compounds and lignin-rich streams from corn stover and a complete conversion of the primary monomeric aromatic compounds to MA was demonstrated, obtaining a titer of 4 g/L. Overall, this study presents a step forward for the production of value-added chemicals from lignin and highlights critical needs for further strain improvement and bioprocess development that can be applied in the biological valorization of lignin.

09 BIOMASS FUELS↗

DOE OSTI2017

Application of a hybrid multiscale approach to simulate hydrologic and biogeochemical processes in the river-groundwater interaction zone.

The groundwater-surface water interaction zone (GSIZ) plays an important role in riverine and watershed ecosystems as the exchange of waters of variable composition and temperature (hydrologic exchange flows) stimulate microbial activity and associated biogeochemical reactions. Variable temporal and spatial scales of hydrologic exchange flows, heterogeneity of the subsurface environment, and complexity of biogeochemical reaction networks in the GSIZ present challenges to incorporation of fundamental process representations and model parameterization across a range of spatial scales (e.g. from pore-scale to field scale). This paper presents a novel hybrid multiscale simulation approach that couples hydrologic-biogeochemical (HBGC) processes between two distinct length scales of interest.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2015

Integrated Modeling of Aerosol, Cloud, Precipitation and Land Processes at Satellite-Resolved Scales

With support from NASA's Modeling and Analysis Program, we have recently developed the NASA Unified-Weather Research and Forecasting model (NU-WRF). NU-WRF is an observation-driven integrated modeling system that represents aerosol, cloud, precipitation and land processes at satelliteresolved scales. "Satellite-resolved" scales (roughly 1e25 km), bridge the continuum between local (microscale), regional (mesoscale) and global (synoptic) processes. NU-WRF is a superset of the National Center for Atmospheric Research (NCAR) Advanced Research WRF (ARW) dynamical core model, achieved by fully integrating the GSFC Land Information System (LIS, already coupled to WRF), the WRF/ Chem enabled version of the Goddard Chemistry Aerosols Radiation Transport (GOCART) model, the Goddard Satellite Data Simulation Unit (G-SDSU), and custom boundary/initial condition preprocessors into a single software release, with source code available by agreement with NASA/GSFC. Full coupling between aerosol, cloud, precipitation and land processes is critical for predicting local and regional water and energy cycles.

Satellite-resolved↗

DOE OSTI2015

Performance assessment modeling of a generic SNF/HLW repository in salt with coupled thermal-hydrologic effects - 15423

This paper describes advances in performance assessment modeling of deep geologic repositories facilitated by a massively parallel, high-performance computing (HPC) environment. Our new Generic Disposal System Analysis (GDSA) Framework utilizes the massively parallel PFLOTRAN multi-physics code to simulate repository performance in the presence of coupled thermal-hydrologic-chemical processes, linked to DAKOTA, an HPC uncertainty sampling and propagation code that provides nested parallelism for multi-realization performance assessment and sensitivity analysis. This enhanced performance assessment (PA) modeling capability is demonstrated with deterministic and probabilistic simulations of a generic repository for SNF and HLW in bedded salt host rock, by comparing repository performance between a case with heat-generating waste ('thermal' case) and a case without heat generation ('isothermal' case). The simulation results provide preliminary insights into the effect of multi-physics processes and thermal-hydrologic coupling on the long-term behavior of a reference-case salt repository. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2018

Heat Pump Water Heater Using Wrapped-Tank Microchannel Condenser Coil for Charge Reduction – FY19 1st Quarter (Regular) Milestone Report: Development of Wrapped-Tank Condenser Model (Round Tube and Microchannel), Coupled with Water Tank Model

We recently grew the DOE/HPDM model library to enhance its heat pump water heater (HPWH) design and simulation capability. The new additions include wrapped-tank round tube coil, microchannel coil and a one-dimensional stratified water tank. A wrapped-tank condenser coil has strong coupling with a stratified water tank, which leads HPWH simulation a transient process. The new one-dimensional stratified water tank model is an improvement to the open-source EnergyPlus water tank model, by introducing a calibration factor to account for bulk mixing effect due to water draws and circulations, etc. The wrapped-tank condenser coil model, using a segment-to-segment modeling approach to simulate round tubes or microchannel ports. The heat exchanger models can accept arbitrary refrigerant types, e.g. HFCs, HFOs, natural refrigerants like CO 2 and propane, etc.

42 ENGINEERING↗

DOE OSTI2021

Linear and Nonlinear Solvers for Simulating Multiphase Flow within Large-Scale Engineered Subsurface Systems

Simulation of multiphase flow in the subsurface is well-known to be computationally challenging. While there have been many studies that have explored approaches to overcoming these challenges, they often utilize relatively simple case studies. In this paper, we focus on the unique numerical challenges posed by modeling large-scale engineered subsurface systems, characterized by discrete features embedded in a heterogeneous natural subsurface setting. The man-made features such as shafts, tunnels, and barriers often cause multiple challenges in modeling the domain for multiphase porous media flow. This flow scenario can have a wide range of applications such as nuclear waste repositories, enhanced recovery of a petroleum reservoir, geothermal engineering, and carbon sequestration. An example of these severe numerical challenges is the case of performance assessment (PA) for Waste Isolation Pilot Plant (WIPP), the only operating deep geological repository in the US, which simulates extreme material properties of bedded salt rock formation and extreme contrast due to open excavation next to the formation. The models have extremes not only of permeability and porosity but also of the constitutive models needed for multiphase flow; additionally, they have process models like salt creep closure reducing porosity over time, fracturing in clay and anhydrite interbeds of the bedded salt, gas generation from the waste materials, and unintentional human borehole intrusions in some scenarios. Numerical simulations require the solution of coupled systems of nonlinear PDEs; in our work, we use the open-source simulator PFLOTRAN which is based on Finite Volume discretization. The solution of the nonlinear equations requires use of the Newton-Raphson iteration at each time step, which entails the solution of the linearized Jacobian system at each iteration. The effects of all the processes (i.e., large number of unknowns, highly nonlinear constitutive relations, large contrasts in material properties in short distances) lead to an ill-conditioned Jacobian matrix that severely challenges traditional linear solver, i.e., stabilized biconjugate gradient with block Jacobi incomplete LU preconditioner (BCGS-ILU) leading to non-convergence for traditional Newton-Raphson nonlinear solver causing unacceptably long computation time for each model. This paper presents linear solvers such as constrained pressure residual (CPR) two-stage preconditioner with alternate-block-factorization (ABF) and quasi- implicit pressure and explicit saturation (QIMPES) decouplers and flexible generalized residual solver (FGMRES). The new general-purpose nonlinear solver, Newton trust-region dogleg Cauchy (NTRDC), is also introduced to resolve extreme nonlinearities in the models. We demonstrate the effectiveness of each method relative to the default BCGS-Newton solver. The two best cases had nearly 50 times speed-up and achieved completion of a simulation in 14 hours that never completed due to non-convergence with the default solver. We also investigate the strong scalability of each method and discuss some of the deficiencies found for Block Jacobi preconditioner using parallel domain decomposition, and node packing effects of modern processor architecture.

Preconditioner, Nonlinear, Porous media, Multiphas↗