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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Planar Doppler Velocimetry for Large-Scale Wind Tunnel Testing

Recently, Planar Doppler Velocimetry (PDV) 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 other optical means of measuring flow velocities, PDV 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 PDV 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 PDV in which the use of pulsed lasers to obtain instantaneous velocity vector fields is evaluated. The objective has been to quantitatively define and demonstrate PDV capabilities for applications in large-scale wind tunnels that are intended primarily for the production testing of subsonic aircraft. 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. 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 and separations. To accomplish the objectives indicated, the PDV measurement process is first modeled and its performance evaluated computationally. The noise sources considered include those related to the optical and electronic properties of Charge-Coupled Device (CCD) arrays and to speckle effects associated with coherent illumination from pulsed lasers. The signal noise estimates are incorporated into the PDV signal analysis process and combined with computed scattering signals using a Mie scattering theory for polydisperse smoke particles. The relevant parameters incorporate a range of practical aerodynamic test conditions and facility sizes. The results define the optimum instrument configurations, show that the expected signal levels from a practical PDV system are sufficiently large to allow its useful application in large facilities, and 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 experimental bench-top setups are then described that validate the physics of the PDV model and to calibrate its computed results. The validated model allows estimates of the uncertainties of PDV measurements and a complete definition of the PDV capabilities to be made with sufficient confidence to decide the viability of PDV for large-scale wind tunnel applications.

McKenzie, Robert L.↗
NASA NTRS2000

Coupled Model Simulation of Snowfall Events Over the Black Hills

Although many long-term simulations of snow accumulation and oblation have been made using stand-alone land surface models and surface models coupled with GCMs, less research has focused on short-term event simulations. Actually, accurate event simulations of snow-related processes are the basis for successful long-term simulation. Three advantages of event simulations of snowfall and snow melting are availability of: (1) intensive observation data from field experiments for validation; (2) more physically-realistic precipitation schemes for use in atmospheric models to simulate snowfall; and (3) a more detailed analysis of the snow melting processes. In addition to the complexities of snow related processes themselves, terrain-induced effects on snowfall/snow melting make simulations of snow events more difficult. Climatological observations indicate that terrain features such as the Black Hills of South Dakota and Wyoming can exert important effects on snow accumulation and snow oblation processes. One of the primary effects is that the orography causes forced uplift of airflow and causes atmospheric waves to form both upwind and downwind of it. Airflow often splits around the obstacle, converging on the lee side. This convergence may lead to precipitation enhancement. It also provides an elevated heat and moisture source that enhances atmospheric instability. During the period of April 5-May 5, 1999, the Upper Missouri River Basin Pilot Project (UMRBPP) made intensive observations on precipitation events occurring in the Black Hills. Two moderate snowfall events were captured during the period. The resulting high temporal and spatial resolution data provides opportunities to investigate terrain effects on snowfall amount, distribution, and melting. Successful simulation of snowfall amount, distribution, and evolution using atmospheric models is important to subsequent modeling of snow melting using snow sub-models in land surface schemes. In this paper, a coupled model system, consisting of an atmosphere model (ARPS) and a land-surface model (revised NCAR LSM), is used to simulate one of these UMRBPP cases.

Wang, Jianzhong↗
NASA NTRS2015

Spin-Up and Tuning of the Global Carbon Cycle Model Inside the GISS ModelE2 GCM

Planetary carbon cycle involves multiple phenomena, acting at variety of temporal and spacial scales. The typical times range from minutes for leaf stomata physiology to centuries for passive soil carbon pools and deep ocean layers. So, finding a satisfactory equilibrium state becomes a challenging and computationally expensive task. Here we present the spin-up processes for different configurations of the GISS Carbon Cycle model from the model forced with MODIS observed Leaf Area Index (LAI) and prescribed ocean to the prognostic LAI and to the model fully coupled to the dynamic ocean and ocean biology. We investigate the time it takes the model to reach the equilibrium and discuss the ways to speed up this process. NASA Goddard Institute for Space Studies General Circulation Model (GISS ModelE2) is currently equipped with all major algorithms necessary for the simulation of the Global Carbon Cycle. The terrestrial part is presented by Ent Terrestrial Biosphere Model (Ent TBM), which includes leaf biophysics, prognostic phenology and soil biogeochemistry module (based on Carnegie-Ames-Stanford model). The ocean part is based on the NASA Ocean Biogeochemistry Model (NOBM). The transport of atmospheric CO2 is performed by the atmospheric part of ModelE2, which employs quadratic upstream algorithm for this purpose.

Climate model↗
DOE OSTI2025

Disentangling atmospheric, hydrological, and coupling uncertainties in compound flood modeling within a coupled Earth system model

Compound riverine and coastal flooding is usually driven by complex interactions among meteorological, hydrological, and ocean extremes. However, existing efforts to model this phenomenon often do not integrate hydrological processes across atmosphere–land–river–ocean systems, leading to substantial uncertainties that have not been fully examined. To bridge this gap, we leverage the new capabilities of the Energy Exascale Earth System Model (E3SM) that enable a multi-component framework that integrates coastally refined atmospheric, terrestrial, and oceanic components. We evaluate compound uncertainties arising from two-way land–river–ocean coupling in E3SM and track the cascading meteorological and hydrological uncertainties through ensemble simulations over the Delaware River basin and estuary during Hurricane Irene (2011). Our findings highlight the importance of two-way river–ocean coupling to compound flood modeling and demonstrate E3SM's capability in capturing compound flood extent near the coast, with a hit rate over 0.75. Our study shows the growing uncertainties that transition from atmospheric forcings to flood distribution and severity. Furthermore, an analysis based on artificial neural networks is used to assess the roles of hydrological drivers, such as infiltration and soil moisture, in the generation of compound flooding. The response of compound floods to tropical cyclones (TCs) is found to be susceptible to these often overlooked drivers. For instance, the flooded area could increase more than 2-fold (∼2.4) if Hurricane Irene were preceded by an extreme antecedent soil moisture condition (AMC). The results not only support the use of a multi-component framework for interactive flooding processes, but also underscore the necessity of broader definitions of compound flooding that encompass the simultaneous occurrence of intense precipitation, storm surge, and high AMC during TCs.

Feng, Dongyu [Pacific Northwest National Laborator↗
NASA NTRS1991

Biogeochemical modeling at mass extinction boundaries

The causes of major mass extinctions is a subject of considerable interest to those concerned with the history and evolution of life on earth. The primary objectives of the proposed plan of research are: (1) to develop quantitative time-dependent biogeochemical cycle models, coupled with an ocean atmosphere in order to improve the understanding of global scale physical, chemical, and biological processes that control the distribution of elements important for life at times of mass extinctions; and (2) to develop a comprehensive data base of the best available geochemical, isotopic, and other relevant geologic data from sections across mass extinction boundaries. These data will be used to constrain and test the biogeochemical model. These modeling experiments should prove useful in: (1) determining the possible cause(s) of the environmental changes seen at bio-event boundaries; (2) identifying and quantifying little-known feedbacks among the oceans, atmosphere, and biosphere; and (3) providing additional insights into the possible responses of the earth system to perturbations of various timescales. One of the best known mass extinction events marks the Cretaceous/Tertiary (K/T) boundary (66 Myr ago). Data from the K/T boundary are used here to constrain a newly developed time-dependent biogeochemical cycle model that is designed to study transient behavior of the earth system. Model results predict significant fluctuations in ocean alkalinity, atmospheric CO2, and global temperatures caused by extinction of calcareous plankton and reduction in the sedimentation rates of pelagic carbonates and organic carbon. Oxygen-isotome and other paleoclimatic data from K/T time provide some evidence that such climatic fluctuations may have occurred, but stabilizing feedbacks may have acted to reduce the ocean alkalinity and carbon dioxide fluctuations.

Rampino, M. R.↗
NASA NTRS1995

Decadal variability of the Tropical Atlantic Ocean Surface Temperature in shipboard measurements and in a Global Ocean-Atmosphere model

Sea surface temperature (SST) variability was investigated in a 200-yr integration of a global model of the coupled oceanic and atmospheric general circulations developed at the Geophysical Fluid Dynamics Laboratory (GFDL). The second 100 yr of SST in the coupled model's tropical Atlantic region were analyzed with a variety of techniques. Analyses of SST time series, averaged over approximately the same subregions as the Global Ocean Surface Temperature Atlas (GOSTA) time series, showed that the GFDL SST anomalies also undergo pronounced quasi-oscillatory decadal and multidecadal variability but at somewhat shorter timescales than the GOSTA SST anomalies. Further analyses of the horizontal structures of the decadal timescale variability in the GFDL coupled model showed the existence of two types of variability in general agreement with results of the GOSTA SST time series analyses. One type, characterized by timescales between 8 and 11 yr, has high spatial coherence within each hemisphere but not between the two hemispheres of the tropical Atlantic. A second type, characterized by timescales between 12 and 20 yr, has high spatial coherence between the two hemispheres. The second type of variability is considerably weaker than the first. As in the GOSTA time series, the multidecadal variability in the GFDL SST time series has approximately opposite phases between the tropical North and South Atlantic Oceans. Empirical orthogonal function analyses of the tropical Atlantic SST anomalies revealed a north-south bipolar pattern as the dominant pattern of decadal variability. It is suggested that the bipolar pattern can be interpreted as decadal variability of the interhemispheric gradient of SST anomalies. The decadal and multidecadal timescale variability of the tropical Atlantic SST, both in the actual and in the GFDL model, stands out significantly above the background 'red noise' and is coherent within each of the time series, suggesting that specific sets of processes may be responsible for the choice of the decadal and multidecadal timescales. Finally, it must be emphasized that the GFDL coupled ocean-atmosphere model generates the decadal and multidecadal timescale variability without any externally applied force, solar or lunar, at those timescales.

Mehta, Vikram M.↗
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 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 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↗
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 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↗
NASA NTRS2007

Automated Knowledge Discovery From Simulators

A computational method, SimLearn, has been devised to facilitate efficient knowledge discovery from simulators. Simulators are complex computer programs used in science and engineering to model diverse phenomena such as fluid flow, gravitational interactions, coupled mechanical systems, and nuclear, chemical, and biological processes. SimLearn uses active-learning techniques to efficiently address the "landscape characterization problem." In particular, SimLearn tries to determine which regions in "input space" lead to a given output from the simulator, where "input space" refers to an abstraction of all the variables going into the simulator, e.g., initial conditions, parameters, and interaction equations. Landscape characterization can be viewed as an attempt to invert the forward mapping of the simulator and recover the inputs that produce a particular output. Given that a single simulation run can take days or weeks to complete even on a large computing cluster, SimLearn attempts to reduce costs by reducing the number of simulations needed to effect discoveries. Unlike conventional data-mining methods that are applied to static predefined datasets, SimLearn involves an iterative process in which a most informative dataset is constructed dynamically by using the simulator as an oracle. On each iteration, the algorithm models the knowledge it has gained through previous simulation trials and then chooses which simulation trials to run next. Running these trials through the simulator produces new data in the form of input-output pairs. The overall process is embodied in an algorithm that combines support vector machines (SVMs) with active learning. SVMs use learning from examples (the examples are the input-output pairs generated by running the simulator) and a principle called maximum margin to derive predictors that generalize well to new inputs. In SimLearn, the SVM plays the role of modeling the knowledge that has been gained through previous simulation trials. Active learning is used to determine which new input points would be most informative if their output were known. The selected input points are run through the simulator to generate new information that can be used to refine the SVM. The process is then repeated. SimLearn carefully balances exploration (semi-randomly searching around the input space) versus exploitation (using the current state of knowledge to conduct a tightly focused search). During each iteration, SimLearn uses not one, but an ensemble of SVMs. Each SVM in the ensemble is characterized by different hyper-parameters that control various aspects of the learned predictor - for example, whether the predictor is constrained to be very smooth (nearby points in input space lead to similar output predictions) or whether the predictor is allowed to be "bumpy." The various SVMs will have different preferences about which input points they would like to run through the simulator next. SimLearn includes a formal mechanism for balancing the ensemble SVM preferences so that a single choice can be made for the next set of trials.

Burl, Michael↗
DOE OSTI2022

Pore-Scale Modeling of Mineral Growth and Nucleation in Reactive Flow

A fundamental understanding of mineral precipitation kinetics relies largely on microscopic observations of the dynamics of mineral surfaces exposed to supersaturated solutions. Deconvolution of tightly bound transport, surface reaction, and crystal nucleation phenomena still remains one of the main challenges. Particularly, the influence of these processes on texture and morphology of mineral precipitate remains unclear. This study presents a coupling of pore-scale reactive transport modeling with the Arbitrary Lagrangian-Eulerian approach for tracking evolution of explicit solid interface during mineral precipitation. It incorporates a heterogeneous nucleation mechanism according to Classical Nucleation Theory which can be turned “on” or “off.” This approach allows us to demonstrate the role of nucleation on precipitate texture with a focus at micrometer scale. In this work precipitate formation is modeled on a 10 micrometer radius particle in reactive flow. The evolution of explicit interface accounts for the surface curvature which is crucial at this scale in the regime of emerging instabilities. The results illustrate how the surface reaction and reactive fluid flow affect the shape of precipitate on a solid particle. It is shown that nucleation promotes the formation of irregularly shaped precipitate and diminishes the effect of the flow on the asymmetry of precipitation around the particle. The observed differences in precipitate structure are expected to be an important benchmark for reaction-driven precipitation in natural environments.

58 GEOSCIENCES↗
DOE OSTI2019

Monitoring and Repair of Cement-Geomaterial Interfaces in Borehole and Repository Scenarios

The failure of subsurface seals (i.e., wellbores, shaft and drift seals in a deep geologic nuclear waste repository) has important implications for US Energy Security. The performance of these cementitious seals is controlled by a combination of chemical and mechanical forces, which are coupled processes that occur over multiple length scales. The goal of this work is to improve fundamental understanding of cement-geomaterial interfaces and develop tools and methodologies to characterize and predict performance of subsurface seals. This project utilized a combined experimental and modeling approach to better understand failure at cement-geomaterial interfaces. Cutting-edge experimental methods and characterization methods were used to understand evolution of the material properties during chemo-mechanical alteration of cement-geomaterial interfaces. Software tools were developed to model chemo-mechanical coupling and predict the complex interplay between reactive transport and solid mechanics. Novel, fit-for-purpose materials were developed and tested using fundamental understanding of failure processes at cement-geomaterial interfaces.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗