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At least 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Quantifying vertical wind shear effects in shallow cumulus clouds over Amazonia

Abstract. This study analyses and quantifies the effects of vertical wind shear (VWS) on the properties of shallow cumulus cloud fields over Central Amazonia. We perform idealised simulations with high resolution (50 m horizontally and 20 m vertically) using the Dutch Atmospheric Large-Eddy Simulation (DALES) model, changing the initial conditions and large-scale forcing of VWS. The resulting cloud field is analysed by applying a cloud tracking algorithm to generate Lagrangian datasets of the life cycle of individual clouds as well as their time-varying core and margin dimensions. The reference run has no wind speed or directional shear and represents a typical day in the local dry season. Numerical experiments with moderate and high wind speed shear are simulated by adding linear increases in the wind speed of 1.2 and 2.4 m s−1 km−1, respectively. Three additional runs are made by adding 90∘ of wind rotation between the surface and the top of the domain (5 km) on top of the three wind speed shear conditions. We find that clouds developing in a sheared environment have horizontal equivalent diameter increased by up to 100 m on average, but the cloud depth is reduced. Our quantification shows that VWS tends to increase the size of the cloud cores but reduces their relative area, volume, and mass fractions compared to the overall cloud dimensions. The addition of 2.4 m s−1 km−1 of VWS decreases the relative core area by about 0.03 (about 10 % of the overall average) and its volume and mass ratios by about 0.05 (10 %–25 % in relative terms). Relevant for the cloud transport properties is that the updraught speed and the liquid water content are lower within the cores, and consequently so is the upward mass flux. All quantifications of mean cloud properties point to the inhibition of convective strength by VWS, therefore hampering the shallow-to-deep transition. However, open questions still remain given that the individually deepest clouds were simulated under high environmental shear, even though they occur in small numbers. This could indicate other indirect effects of VWS that have opposite effects on cloud development if found to be significant in the future.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Microbial dormancy and its impacts on northern temperate and boreal terrestrial ecosystem carbon budget

A large amount of soil carbon in northern temperate and boreal regions could be emitted as greenhouse gases in a warming future. However, lacking detailed microbial processes such as microbial dormancy in current biogeochemistry models might have biased the quantification of the regional carbon dynamics. Here the effect of microbial dormancy was incorporated into a biogeochemistry model to improve the quantification for the last century and this century. Compared with the previous model without considering the microbial dormancy, the new model estimated the regional soils stored 75.9 Pg more C in the terrestrial ecosystems during the last century and will store 50.4 and 125.2 Pg more C under the RCP8.5 and RCP2.6 scenarios, respectively, in this century. This study highlights the importance of the representation of microbial dormancy in earth system models to adequately quantify the carbon dynamics in the northern temperate and boreal natural terrestrial ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

gpCAM v8

gpCAM is a Python software for large-scale Gaussian-Process driven uncertainty quantification, Bayesian Optimization, and Autonomous Experimentation. It is designed with maximum flexibility and customizability while offering record-breaking computing capabilities. In 2023 gpCAM broke the world record for Gaussian processes on large datasets set in 2019. Through clever programming and math, Gaussian Process building blocks, such as prior mean, kernel, and noise functions maintain their mathematical flexibility while supporting acceleration and scaling. This flexibility means that the approximation and uncertainty quantification can be domain-aware and extended over exotic input and output spaces.

Noack, Marcus↗
DOE OSTI2024

EPCAPE-PT-LANL Measurements: Single Particle Soot Photometer

Coastal cities offer a unique environment for studying aerosol-cloud interactions and the effects of urban emissions on cloud properties. As part of the Eastern Pacific Cloud Aerosol Precipitation Experiment (EPCAPE), the Partitioning Thrust by Los Alamos National Laboratory (EPCAPE-PT-LANL) was conducted. Our campaign focused on measuring the optical and chemical properties of aerosols and their interactions within marine stratocumulus clouds in La Jolla, California. EPCAPE-PT-LANL enhances the primary goals of EPCAPE through innovative observations of vapor-phase transitions between aerosols and cloud droplets, the impact of black carbon on aerosol-cloud dynamics, and the effects of cloud processing on aerosol optical properties. Instrument: Single Particle Soot Photometer (Droplet Measurements Technology) Data Notes: Contact us if you want additional data products from this instrument. Reported data is the black carbon (rBC) number and mass concentration with diagnostic flags. The SP2 measures incandescence from particles that is induced with a 1064 Nd-YAG laser. Particles that absorb the laser energy and then emit radiation is assumed to contain black carbon. The amount of intensity of radiation is related to the mass of absorbing material in the particle. Here, we calibrate the incandescence intensity to size selected Regal Black (Cabot) nebulized from solution. Data provided for the EPCAPE campaign used the combined broadband high-gain + low-gain channels (BHBL). Each channel has a lower threshold of detection equivalent to 2-s of the respective channel noise. Thresholding has been applied to select between the high-gain and low-gain channels. The detection limit is 80-540 nm (Deq) or 0.36- 55 fg. It is assumed that rBC is the only aerosol type that is in significant concentration in the sampled atmosphere that absorbs the laser energy. Particle data are integrated over 10 second windows to calculate a rBC number and mass concentration. QC/QA: • Diagnostic flags that impacted measured concentration: - Sample, Sheath, and Purge Flow Rates: Despite observing fluctuations in all flows, the rBC detection and mass quantification are generally observed to be stable, although large changes in sample flow rate did impact detection efficiency. A flag was implemented for sample flow deviations >12 cm3/min from the set point averaged over 30 seconds - Laser Power: Detection efficiency decreases with laser power and deviations in laser power also affect mass quantification. Flag for laser power is set for deviations in laser current from the set value >5 mA. - Primary Detector Threshold: Primary thresholding is the signal value which determines whether a “particle” is recorded. Thresholding errors occur when the threshold value is too HIGH and real particles are ignored. • Several periods without data: - 16-18 Nov: Ultra Zero Air generator failure, flows deviated significantly from set points. rBC # conc recovered but questionable. - 20-21 Nov: Offline for calibrations for several hours each day. - 25-27 Nov: Data is missing. - 30 Nov: Power outage 3 Dec: SP2 hard-drive full. - 3 Dec: Power Outage Header: - BHBL_NumbConc[#/cc]: Refers to the number concentration of refractory black carbon (rBC) measured from combined broadband high-gain and low-gain channels, expressed in particles per cubic centimeter. - BHBL_BCMass_Conc[ug/m3]: Refers to the mass concentration of refractory black carbon (rBC) measured from combined broadband high-gain and low-gain channels, expressed in micrograms per cubic meter. - NoData_Flag[bool]: A boolean flag that indicates whether no data was recorded during a measurement. - NoBC_Flag[bool]: A boolean flag indicating whether no black carbon particles were recorded during the measurement. - Laser_Flag[bool]: A boolean flag indicating deviations in laser current during the measurement. - SampleFlow_Flag[bool]: A boolean flag indicating deviations from the set sample flow rate during the measurement. - PrimThresh_Flag[bool]: A boolean flag indicating deviations from the set primary threshold during the measurement, potentially ignoring real particles. - Manual_Flag[bool]: A boolean flag indicating manual intervention or adjustments during the measurement. - CVI_Flag[bool]: A boolean flag indicating whether the Counterflow Virtual Impactor (CVI) was active or inactive during the measurement.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Dynamic Approach to Dependency Analysis in Human Reliability Analysis: Application in a Stream Generator Tube Rupture Scenario

Dependency analysis in human reliability analysis (HRA) is a method of adjusting the failure probability of a given action by considering the impact of the action preceding it. It plays a role in reasonably accounting for human actions in the context of probabilistic safety assessments (PSAs), preventing PSA results from being estimated too optimistically based on the HRA results. Nevertheless, the existing dependency methods present a couple of challenges in that the quantification approaches rarely explain the adjustment of human error probabilities (HEPs). For this reason, the authors’ previous research has pointed out challenges of the existing dependency approaches and conceptually, theoretically proposed a performance shaping factor (PSF)-based dynamic dependency analysis method for HRA in order to complement the existing dependency methods. The current paper explores the latest version of the method and guidance for applying it to a steam generator tube rupture (SGTR) scenario.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Risk-Informed Applications and Science – Past, Present, & Future

This is a presentation to be made at the University of Tokyo. The Idaho National Laboratory is creating the next-generation reliability- and risk-assessment methods and tools that support risk-informed decision-making by combining physics-based models with probabilistic quantification approaches. Integrating these two worlds of physics and probability using a simulation framework leads us to predictions based upon an approach called “computational risk assessment” which will serve as the technical basis for the future of reliability and risk approaches. The driving factors for this new approach includes: temporal (timing issues), spatial (location issues), mechanistic (physics issues), and topological (complexity issues). By combining phenomenology directly with stochastic quantification, we are able to perform advanced uncertainty analysis directly on both parameters and models. In addition, new tools allow for the creation of reduced order models that mimic high-fidelity engineering models while still permitting the realization of thousands of simulation iterations in short run-times on current workstation-class computers. While these advanced methods and tools can provide increased realism in our engineering safety and risk approaches, their greater benefit is to provide a risk-informed engineering framework for design and operation. This talk will briefly review the history of risk assessment and risk-informed applications, describe some of the current research and development found at the Idaho National Laboratory, and discuss potential future applications and approaches for advanced methods and tools.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Bio-project “derisking” through development of systematic methodologies and frameworks for risk assessment

One of the primary hindrances to producing a viable, sustainable domestic biomass industry for renewable biofuels, bio-products and bio-power is the lack of understanding and quantification of the risks associated with both the biomass supply chain and preprocessing and conversion technologies. Currently a consistent method for assessing, comparing, and quantifying risks in biomass supply chains does not exist, creating a major investment barrier to bioenergy projects in the U.S. The lack of a standardized approach has resulted in bioenergy stakeholders independently using inconsistent approaches and evaluation criteria, leading to unreliable and incomparable assessments of risks and financing barriers to bio-project development. Along with the challenges of inconsistent risk assessment for supply chain risk, technology specific risks based on variability in biomass properties are not fully understood and can pose significant unforeseen challenges for bioenergy projects. In many cases these properties have not yet been identified and the impacts on the proposed technology and products unquantified. This is particularly challenging for emerging preprocessing and conversion technologies. Without a firm understanding of the preprocessing/conversion technology-specific critical properties, the risk of a proposed bio-project cannot be fully evaluated. To address inconsistent risk evaluation in the biomass supply chain supporting project financing, a Biomass Supply Chain Risk Standards (BSCRS) framework was developed. The BSCRS framework includes a comprehensive list of known and perceived risks (Risk Indicators) to the supply chain developed through 100’s of interviews with bioenergy industry experts spanning from feedstock growers and suppliers to representatives from the financial sector. These risks have been organized into a manageable hierarchy of Risk Categories and Risk Factors that can be practically assessed. This BSCRS framework also provides mitigation strategies for multiple Risk Indicators from best available industry practices and research findings. Additionally, a risk quantification methodology for each Risk Factor, Risk Category, and the bio-project as a whole was developed to enable capital markets to assess feedstock risk more efficiently and more accurately. Multiple case studies representing existing bio-projects have been used to evaluate and verify the BSCRS framework and scoring methodology. To address technological risk along with the supply chain risk captured in the developed BSCRS framework, this work also focuses on development of a systematic criticality assessment tool using well-accepted, quantitative risk analysis methods to evaluate bioenergy feedstock critical properties impacting system unit operations. The proposed Failure Mode and Effect Analysis (FMEA) approach uses a team of subject area experts (SAEs) for each targeted unit operation within a system. Collectively, the team will develop and use a quantitative scoring system to assess the material attributes, process parameters, and quality attributes for key unit operations that have already been identified. The FMEA process generates Risk Priority Numbers (RPNs) for the various failures and predominant causes for each material/process unit/product combination resulting in a semi-quantitative, standardized methodology for assessing technological risk and biomass properties contributing to that risk.

09 BIOMASS FUELS↗
DOE OSTI2022

Sensitivity Coefficients Calculated for the Prompt Neutron Decay Constant At or Near Delayed Critical

The derivation of a non-invasive prompt neutron decay constant sensitivity coefficient is provided in this work. The computation of the sensitivity coefficient derived in this work does not require modification of Monte Carlo source code and is based on capabilities available in Monte Carlo N-Particle R© Code Version 6.2. The prompt neutron decay constant sensitivity coefficients are calculated for 44-group and 252-group energy structures for specific nuclide-reaction pairs in the Jezebel benchmark experiment. The nuclide-reaction pairs investigated in this work include Pu- 239(n,f), Pu-240(n,f), and Pu-241(n,f). Physical explanations of the sensitivity profiles exhibited by the 252-group energy structure are investigated for the prompt neutron multiplication factor, mean neutron lifetime, and prompt neutron decay constant. The prompt neutron decay constant sensitivity coefficients calculated for the 44-group and 252-group energy structure of Pu-239(n,f) are compared. Lastly, the 44-group energy structure sensitivity coefficients calculated are used for nuclear-data induced uncertainty quantification of the neutron multiplication factor. This work shows that a reduction in the nuclear data-induced uncertainty of the neutron multiplication factor is possible for all nuclide-reaction pairs investigated when prompt neutron decay constant sensitivity coefficients are utilized. This is important for new critical experiment design optimization studies of measurement configurations. This work provides a basis for more detailed sensitivity analysis and uncertainty quantification of nuclide, reaction, and energy-specific cross section data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Analyzing Hardware and Software Common Cause Failures in Digital Instrumentation and Control Systems using Dual Error Propagation Method

This paper develops a methodology for quantifying software common cause failures (CCFs) in digital instrumentation and control (I&C) systems of nuclear power plants. To support the transition of analog I&C systems to digital in nuclear power plants, probabilistic risk assessment (PRA) techniques are used. The hardware components of the I&C systems have reliability databases that can be used in the PRA studies. However, the failure data for redundant software components of the systems is sparse. Failure of components constitutes a CCF, wherein two or more components or systems fail due to a single shared cause and coupling mechanism. This paper proposes a quantification approach that can simultaneously model hardware and software components, incorporate the CCFs of software systems in the models, and bridge the gap between the failure quantification of models and the development of CCF parametric databases. We demonstrate the dual error propagation method (DEPM) by developing I&C systems failure models for a representative digital reactor trip system. The DEPM models are built to simulate the control and data flows within the systems and can accommodate failure states. By expanding DEPM to software CCFs, we generated alpha factor parameter estimates for each of the modeled error propagation mechanisms.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Initial development of a generic fluoride salt-cooled reactor model

Fluoride high-temperature reactors (FHRs) are high-temperature, low-pressure reactor concepts that use tri-structural isotropic (TRISO) fuel and molten fluoride salt coolant. These reactors have the potential to provide both electrical power and high-temperature process heat. We used generic FHR parameters for a pebble-bed FHR to develop an initial model with fresh fuel for a generic FHR (gFHR) in MELCOR and SCALE (NEWT and KENO). In this paper, we present the development of our gFHR models, which will serve as the baseline for a sensitivity and uncertainty analysis to quantify the range of possible source terms for FHRs in severe accidents. We present MELCOR results for fuel and coolant temperatures through the core, a nodalization study for the steady-state thermal hydraulic model, and development of reactor physics models in SCALE. As this work progresses, these models will be used to calculate source terms for a loss-of-forced-flow accident and to conduct a sensitivity study on this accident to establish a range of possible source terms. SCALE will provide reactor physics parameters like isotopic inventory, decay heat generation, and temperature coefficients of reactivity. Using the uncertainty quantification tools within SCALE, we will generate distributions for those parameters and will use the uncertainty quantification code RAVEN or DAKOTA to sample those distributions in MELCOR to quantify the impact of reactor physics and thermal hydraulic uncertainties on FHR source terms. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Purification Techniques for Actinide Radiolysis Studies

Our fundamental understanding of actinide radiation-induced redox chemistry is crucial due to their unavoidable exposure to ionizing radiation fields, both inherent and from in-process applications. Plutonium (Pu) and americium (Am) both possess multiple oxidation states, the careful manipulation of which are essential in the study and utilization of their rich chemistry, developing new technologies, and securing the long-term sustainability of nuclear power. However, knowledge in this area is far from complete. We have studied the radiation-induced chemistry of both Pu and Am through a variety of techniques, including gamma irradiation, in-situ alpha irradiation and pulse radiolysis experiments. However, for the collection of accurate data, thorough purification and quantification of actinide-containing solutions is required. This presentation will cover the purification and quantification techniques employed for the radiolysis experiments described in our recent publications: Kynman et al., Multiscale Modeling of Plutonium Radiation Chemistry in Nitric Acid Solutions. 1. Cobalt-60 Gamma Irradiation of Pu(IV) [https://pubs.acs.org/doi/10.1021/acs.inorgchem.4c00138] and Kynman et al., Generation and Study of Am(IV) by Temperature-Controlled Electron Pulse Radiolysis [https://doi.org/10.1039/D4DT00991F].

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2024

(Doublon) Benchmarking of Different Inverse Point Kinetics Implementations for an Autocorrected Reactimeter Algorithm

In November 2017, the Transient Reactor Test Facility returned to operation. Since that time, many transient test series have been completed, such as the Transient Heatsink Overpower Response capsule (THOR), the Transient Water Irradiation System for TREAT (TWIST), and Sirius. Each has provided valuable data for materials performance and reactor safety that can be applied in future designs. During each experimental series, detector count rates provided important information on the core behavior during transients. However, a limitation of these data is that variations in the neutron distribution during experiments can cause errors when attempting to infer reactivity evolution from detector signals. Neutron physics codes can be used to compute the flux shape variations. However, this is a poor solution when the experimental data is used for code verification, validation and uncertainty quantification. Indeed, if the output of the code is used both as a reference and to correct what the reference is compared to, the circular dependency limits the quality of the verification, validation and uncertainty quantification approach. To overcome this problem, the autocorrected reactimeter algorithm (ACRA) has been developed. This approach infers a time-dependent reactivity evolution by testing different spatial corrections and selecting the one that minimizes reactivity variations when the core is in a frozen configuration (i.e., when there is no variation in parameters affecting reactivity). However, the scope of this method was limited to transients where there were negligible thermal feedback. Indeed, the core is never in a frozen configuration when the fuel temperature varies during the whole transient. This is our motivation for developing an improved version of the ACRA that does not require frozen configurations. To develop this new algorithm, we need a precise and unbiased implementation of the inverse point kinetic equations (IPKEs) as any error in the reactivity evaluation will be propagated into the choice of the optimal spatial correction. Indeed, the previous reactimeter algorithm would use approximations, such as a negligible flux amplitude derivative, to focus on rapidity. For the numerical validation of ACRA, we aim at absolute error under for reactivity derived from signals similar to the one of this study. In this summary, we test eight different IPKE implementations. Each will process a mockup signal built for this study, similar to those that the future ACRA will process. Each reactivity output will be compared to the reference reactivity that has been used to generate the mockup signal. The implementation minimizing the difference with the reference reactivity will be used in the development of a new ACRA formulation.

73 - NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Adaptive learning-driven high-throughput synthesis of oxygen reduction reaction Fe–N–C electrocatalysts

Reducing human reliance on inefficient energy systems and fossil fuels has become more urgent due to the consequences of global climate change. However, traditional trial-and-error approaches have hampered our ability to accelerate the discovery and implementation of functional materials for efficient energy conversion devices, such as polymer electrolyte fuel cells (PEFCs). To address this, we develop an adaptive learning framework that integrates machine learning and state-of-the-art capabilities in high-throughput synthesis to achieve expedited optimization of iron-nitrogen-carbon PEFC oxygen reduction reaction (ORR) electrocatalysts. We use statistical inference, uncertainty quantification, and global optimization to build a computational design-of-experiment tool that identifies the optimum compositions to be investigated next to reduce the demands placed on experimental materials discovery. We benchmark the ability of the proposed strategy to discover optimum catalyst synthesis conditions in a six-dimensional search space when starting with a thirty-six-sample database. By following the adaptive learning strategy, we synthesize fourteen new catalysts from approximately ten billion unique compositions and discover four catalysts that outperform all original samples. The best machine learning-optimized catalyst is 33% more active than the highest-performing one in the initial database, showing an ORR activity seven times larger than those typically reported for the same class of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Kinetically Dormant Ni‐Rich Layered Cathode During High‐Voltage Operation

Abstract The degradation of Ni‐rich cathodes during long‐term operation at high voltage has garnered significant attention from both academia and industry. Despite many post‐mortem qualitative structural analyses, precise quantification of their individual and coupling contributions to the overall capacity degradation remains challenging. Here, by leveraging multiscale synchrotron X‐ray probes, electron microscopy, and post‐galvanostatic intermittent titration technique, the thermodynamically irreversible and kinetically reversible capacity loss is successfully deconvoluted in a polycrystalline LiNi 0.83 Mn 0.1 Co 0.07 O 2 cathode during long‐term charge/discharge cycling in full cell configuration. Contradicting the dramatic capacity loss, the layered structure remains highly alive even after 1000 cycles at 4.6 V while undergoing a three‐order of magnitude reduction in the mass transfer kinetics, leading to almost fully recoverable capacity under kinetic‐free conditions. Such kinetic dormant behavior after cycling is not simply ascribed to poor chemical diffusion by reconstructed cathode surface but highly synchronizes with the lattice strain evolution stemming from the structural heterogeneity between deeply delithiated layered and degraded rock‐salt phases at high voltage. These findings deepen the degradation mechanism of high‐voltage cathodes to achieve long‐cycling and fast‐charging performance.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantifying the impact of temporal analysis of products reactor initial state uncertainties on kinetic parameters

The temporal analysis of products (TAP) reactor, a transient kinetic tool, provides users with information as the catalyst state evolves. However, the state of the art for TAP uncertainty quantification only considers the experimental noise present in the outlet flow signal. Additional sources of uncertainty, including, but not limited to, initial surface coverages, the catalyst zone location, the inert void fraction, and the gas pulse intensity and pulse delay, are not included. For this reason, a framework for quantifying all uncertainty sources present in TAP experiments is presented and applied to a carbon monoxide oxidation case study. Herein, two methods for quantifying these sources of uncertainty are introduced. The first utilizes initial state sensitivities to approximate the parameter variances, as well as to provide insights into the structural certainty of the model. The second generates parameter confidence distributions through an ensemble-based sampling algorithm. This initial state covariance matrix can ultimately be merged with the experimental noise covariance matrix, providing a unified description of the parameter uncertainties for a single TAP experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties**

Abstract The study presents an ab‐initio based framework for the automated construction of microkinetic mechanisms considering correlated uncertainties in all energetic parameters and estimation routines. 2000 unique microkinetic models were generated within the uncertainty space of the BEEF‐vdW functional for the oxidation reactions of representative exhaust gas emissions from stoichiometric combustion engines over Pt(111) and compared to experiments through multiscale modeling. The ensemble of simulations stresses the importance of considering uncertainties. Within this set of first‐principles‐based models, it is possible to identify a microkinetic mechanism that agrees with experimental data. This mechanism can be traced back to a single exchange‐correlation functional, and it suggests that Pt(111) could be the active site for the oxidation of light hydrocarbons. The study provides a universal framework for the automated construction of reaction mechanisms with correlated uncertainty quantification, enabling a DFT‐constrained microkinetic model optimization for other heterogeneously catalyzed systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Quantifying subsurface parameter and transport uncertainty using surrogate modelling and environmental tracers

Here, we combine physics-based groundwater reactive transport modelling with machine-learning techniques to quantify hydrogeological model and solute transport predictive uncertainties. We train an artificial neural network (ANN) on a dataset of groundwater hydraulic heads and 3 H concentrations generated using a high-fidelity groundwater reactive transport model. Using the trained ANN as a surrogate model to reproduce the input–output response of the high-fidelity reactive transport model, we quantify the posterior distributions of hydrogeological parameters and hydraulic forcing conditions using Markov chain Monte Carlo calibration against field observations of groundwater hydraulic heads and 3 H concentrations. We demonstrate the methodology with a model application that predicts Chlorofluorocarbon-12 (CFC-12) solute transport at a contaminated field site in Wyoming, United States. Our results show that including 3 H observations in the calibration dataset reduced the uncertainty in the estimated permeability field and infiltration rates, compared to calibration against hydraulic heads alone. However, predictive uncertainty quantification shows that CFC-12 transport predictions conditioned to the parameter posterior distributions cannot reproduce the field measurements. We found that calibrating the model to hydraulic head and 3 H observations results in groundwater mean ages that are too large to explain the observed CFC-12 concentrations. The coupling of the physics-based reactive transport model with the machine-learning surrogate model allows us to efficiently quantify model parameter and predictive uncertainties, which is typically computationally intractable using reactive transport models alone.

58 GEOSCIENCES↗
DOE OSTI2020

Estimating posterior quantity of interest expectations in a multilevel scalable framework

Scalable approaches for uncertainty quantification are necessary for characterizing prediction confidence in large-scale subsurface flow simulations with uncertain permeability. To this end we explore a multilevel Monte Carlo approach for estimating posterior moments of a particular quantity of interest, where we employ an element-agglomerated algebraic multigrid (AMG) technique to generate the hierarchy of coarse spaces with guaranteed approximation properties for both the generation of spatially correlated random fields and the forward simulation of Darcy's law to model subsurface flow. In both these components (sampling and forward solves), we exploit solvers that rely on state-of-the-art scalable AMG. To illustrate the applicability of this approach, numerical tests are performed on two 3D examples-a unit cube and an egg-shaped domain with an irregular boundary-where the scalability of each simulation as well as the scalability of the overall algorithm are demonstrated.

97 MATHEMATICS AND COMPUTING↗