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At least 703 records · Page 39

On symmetry-resolved generalized entropies

Symmetry-resolved entanglement, capturing the refined structure of quantum entanglement in systems with global symmetries, has attracted a lot of attention recently. In this manuscript, introducing the notion of symmetry-resolved generalized entropies, we aim to develop a computational framework suitable for the study of excited state symmetry-resolved entanglement as well as the dynamical evolution of symmetry-resolved entanglement in symmetry-preserving out-of-equilibrium settings. We illustrate our framework using the example of (1+1)-d free massless compact boson theory, and benchmark our results using lattice computation in the XX chain. As a byproduct, our computational framework also provides access to the probability distribution of the symmetry charge contained within a subsystem and the corresponding full counting statistics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Enhanced Component Performance Study: Emergency Diesel Generators 1998–2018

This report presents an enhanced performance evaluation of emergency diesel generators (EDGs) at U.S. commercial nuclear power plants. This report evaluates component performance over time using (1) Institute of Nuclear Power Operations (INPO) Consolidated Events Database (ICES) data from 1998 through 2018 and (2) maintenance unavailability (UA) performance data from Mitigating Systems Performance Index (MSPI) Basis Document data from 2002 through 2018. The objective is to show estimates of current failure probabilities and rates related to EDGs, trend these data on an annual basis, determine if the current data are consistent with the probability distributions currently recommended for use in NRC probabilistic risk assessments, show how the reliability data differ for different EDG manufacturers and for EDGs with different ratings; and summarize the subcomponents, causes, detection methods, and recovery associated with each EDG failure mode. Engineering analyses were performed with respect to time period and failure mode without regard to the actual number of EDGs at each plant. The factors analyzed are: sub-component, failure cause, detection method, recovery, manufacturer, and EDG rating. A statistically significant increasing trend was identified in the frequency of FTLR demands for emergency power system (EPS) and high pressure core spray (HPCS) EDGs and a statistically significant decreasing trend was identified in the frequency of run > 1H hours for EPS and HPCS EDGs.

99 GENERAL AND MISCELLANEOUS↗

A software package for modeling and simulating fault graphs

This report describes a novel fault graph modeling language and a simulation tool for executing models specified in the language. The modeling language has three primary features that distinguish it from similar reliability analysis tools. These are (1) a random variable modeling several distinct outcomes of a single fault; (2) chains of faults in which one fault triggers another; and (3) time to fail sampled from probability distributions including positive normal, exponential, Weibull with a minimum, or immediate. These features are motivated by their use in a historical analysis of centrifuge reliability.

97 MATHEMATICS AND COMPUTING↗

Data-Driven Exploration of Climate Attractor Manifolds For Long-Term Predictability

Focal Area: This white paper responds to Focal Area 3. We seek to gain insight into decadal-scale climate predictability by applying novel manifold-finding probabilistic AI techniques to the complex data produced by Earth System models (ESMs) such as E3SM. The associated portfolio of research activities leverages DOE’s asset mix of HPC platforms, climate expertise, climate simulation codes, and AI expertise. Science Challenge: Climate and climate models are dynamical systems exhibiting properties that are interpretable through chaos theory. The theory contains an important concept that is relevant to multi-decade-scale climate prediction: a chaotic attractor. While the space containing all the possible states of the Earth’s atmosphere and ocean, the possible weather, is large, the realized states tend to stay near the smaller-dimensioned attractor. This behavior is responsible for the “order behind the irregularity” [1] of climate phenomena. Climate change can be thought of as a change in the properties of the attractor, and predicting the climate over years to decades is equivalent to predicting how those properties will change. To date, the attractor has been a useful conceptual tool, but has not been amenable to direct characterization. A new development is the advent of efficient high-dimensional manifold-finding probabilistic AI techniques, which permit a data-driven characterization of the ESM attractor and its probability distribution over weather states. Such a characterization would result in a natural dimensional reduction — a “non-linear Principal Components Analysis (PCA) adapted to climate simulation data” — leading to important advances in scenario-based long-term climate prediction, long-term prediction of water cycle extremes, ESM verification, inter-model comparison, and process model development.

54 ENVIRONMENTAL SCIENCES↗

Contributions to the BeEST sterile neutrino search

Sterile neutrinos are hypothetical right-handed leptons that have been postulated as extensions to the Standard Model to help explain the origin of neutrino masses and the matter-antimatter asymmetry in the Universe. Sterile neutrinos with keV-scale masses are also a promising candidate for dark matter. LLNL and the Colorado School of Mines are developing an experiment to search for sterile neutrinos by measuring the \Beryllium-7 Electron capture in Superconducting Tunnel junctions (STJs)" (the \BeEST" Experiment). When 7 Be implanted into STJ radiation detectors decays by electron capture, the neutrino escapes and the energy of the recoiling 7 Li nucleus can be measured with high accuracy. Using conservation of energy and momentum, the mass of the emitted neutrino can then be found. Sterile keV neutrinos would generate additional peaks in the spectrum, and the experiment uses high-resolution STJs to observe such a potential signal. During my internship, I contributed to different aspects of the BeEST experiment. I designed a UHV setup for X-ray spectroscopy analysis with STJs. It will allow high-resolution X-ray spectroscopy of different materials to examine the broadening in the BeEST spectra, the origins of which are unknown but may be related to material effects inside the STJ detectors. The design accounts for the specific demands of the BeEST project, but provides a degree of flexibility that makes it useful for other potential STJ projects. Additionally, to test the accuracy of the electronics and data analysis routine, an arbitrary waveform generator (AWG) will be used to generate simulated spectra that contain sterile neutrino signals of a specified mass and admixture. For this I programmed an AWG to output random STJ signals whose amplitudes follow the appropriate user-de ned probability distribution. The AWG signals can be input into the 32-channel preamplifier to simulate any spectrum of interest and test the uniformity of the amplifier chain, as well as the sensitivity of the data analysis.

42 ENGINEERING↗

Hydrogen Risk Assessment Models (HyRAM) (V.3.1) (Technical Reference Manual)

The HyRAM software toolkit provides a basis for conducting quantitative risk assessment and consequence modeling for hydrogen infrastructure and transportation systems. HyRAM is designed to facilitate the use of state-of-the-art science and engineering models to conduct robust, repeatable assessments of hydrogen safety, hazards, and risk. HyRAM includes generic probabilities for hydrogen equipment failures, probabilistic models for the impact of heat flux on humans and structures, and experimentally validated first-order models of hydrogen release and flame physics. HyRAM integrates deterministic and probabilistic models for quantifying accident scenarios, predicting physical effects, and characterizing hydrogen hazards (thermal effects from jet res, overpressure effects from deflagrations), and assessing impact on people and structures. HyRAM is developed at Sandia National Laboratories for the U.S. Department of Energy to increase access to technical data about hydrogen safety and to enable the use of that data to support development and revision of national and international codes and standards. HyRAM is a research software in active development and thus the models and data may change. This report will be updated at appropriate developmental intervals. This document provides a description of the methodology and models contained in HyRAM version 3.1. There have been several impactful updates since version 3.0. HyRAM 3.1 contains a correction to use the volume fraction for two-phase speed of sound calculations; this only affects cryogenic releases in which two-phase ow (vapor and liquid) is predicted in the orifice. Other changes include clarifications that inputs for tank pressure should be given in absolute pressure, not gauge pressure. Additionally, the interface now rejects invalid inputs to probability distributions, and the less accurate single-point radiative source model selection was removed from the interface.

08 HYDROGEN↗

Defender Policy Evaluation and Resource Allocation against MITRE ATT&CK Data and Evaluations

Protecting against multi-step attacks of uncertain duration and timing forces defenders into an indefinite, always ongoing, resource-intensive response. To effectively allocate resources, a defender must be able to analyze multi-step attacks under assumption of constantly allocating resources against an uncertain stream of potentially undetected attacks. To achieve this goal, we present a novel methodology that applies a game-theoretic approach to the attack, attacker, and defender data derived from MITRE´s ATT&CK ® Framework. Time to complete attack steps is drawn from a probability distribution determined by attacker and defender strategies and capabilities. This constraints attack success parameters and enables comparing different defender resource allocation strategies. By approximating attacker-defender games as Markov processes, we represent the attacker-defender interaction, estimate the attack success parameters, determine the effects of attacker and defender strategies, and maximize opportunities for defender strategy improvements against an uncertain stream of attacks. This novel representation and analysis of multi-step attacks enables defender policy optimization and resource allocation, which we illustrate using the data from MITRE´ s APT3 ATT&CK ® Framework.

97 MATHEMATICS AND COMPUTING↗

Closures and Simulation for Thermal Radiation Transport in Stochastic Media with Nonlinear Temperature Dependence

Because of the practical challenge of rendering very complex realistic spatial structures for numerical work, it is common practice to resort to characterizing such media as stochastic mixtures of materials, ideally parametrized with low order statistics such as the mean, variance, and correlation functions of the now random material properties. This enables realizations of the medium to be repeatedly generated and radiation transport computations to, in principle, be performed for a large ensemble of these realizations to obtain a statistically well-characterized radiation field. Statistical post-processing yields desired quantities such as conditional and unconditional mean radiation flux and probability distributions of transmitted radiation. However, such computations prove expensive for all but the simplest stochastic geometries and are most suited for benchmarking approximate models. The most common approximations lead to homogenized media so that transport computations are required only on a single medium realization but by construct provide only limited statistical information on the radiation field. Almost all approximate approaches to this problem attempt to develop equations for low order moments of the radiation intensity (mean, second moment, correlation function) but inevitably encounter a closure problem: the equation for any statistical moment will contain terms depending on unknown higher-order moments. Thus, the challenge shifts to one of developing closure relations that relate the unknown moments to the lower order moments. Under very special conditions, an exact closure can be derived but in general closures are heuristically stated constitutive relations. Also, closure approaches depend on whether the mixing statistics are spatially and/or temporally continuous as in fluctuating turbulent fields, or discontinuous as in randomly mixed solid chunks of material. Thus, unconditional averaging is generally applied in the former case but conditional averaging is more appropriate when the mixing is discontinuous. In this work, the emphasis is on binary statistical mixtures of immiscible fluids as as such the quantities of interest are averages (flux, temperature) conditioned on the material type.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Bayesian Optimization Framework for Imperfect Data or Models

Conventional Bayesian optimization methods implicitly assume that the data and model being optimized are “perfect.” This assumption leads to inaccurate posterior probability distribution functions (PDFs) when applied to “imperfect” data or models. The new Bayesian optimization framework presented in this report provides a way to parameterize the effect of imperfections usually encountered in a prior PDF of generalized data or a model on the posterior PDF. The effects of imperfections are parameterized by a set of constraints imposed on the posterior expectation values of deviations between the data and the model and on their covariance matrix elements. A particular set of values for these constraints conveys an evaluator’s best estimate of the effect of imperfections on the corresponding posterior expectation values. When a prior PDF of generalized data is assumed to be normal, an expression for a posterior PDF satisfying an arbitrary set of constraints is derived analytically for linear models. An analogous iterative algorithm is given for nonlinear models. The corresponding posterior PDF should be used to estimate any posterior expectation values in the presence of imperfections parameterized by that set of constraints. A posterior PDF of a conventional Bayesian optimization method is recovered analytically when all evaluator-specified constraints are set to zero (i.e., in the absence of any imperfections). The analytical expressions derived in this report for normal PDFs and linear models were verified numerically by a Metropolis–Hastings Monte Carlo method. The methods presented herein could be applied to any kind of data or models, including differential cross-section data or integral benchmark experiments.

97 MATHEMATICS AND COMPUTING↗

Arctic Shrub Expansion, Plant Functional Trait Variation, and Effects on Belowground Carbon Cycling (Final Technical Report)

Terrestrial ecosystems are undergoing dramatic changes in response to climate warming, and these changes are expected to feedback to the atmosphere, potentially altering the trajectory of future climate change. Feedbacks from Arctic ecosystems are a major concern because the Arctic is projected to warm significantly in the 21 st century and because >50% of global belowground organic carbon is stored in permafrost and overlying soils. Warming-driven release of this carbon could drastically increase atmospheric greenhouse gas concentrations and accelerate climate warming. Plant communities are also responding to warming, as evidenced by the widely documented increase in woody-shrub growth and “greening” across much of the Arctic tundra biome. This vegetation shift may offset or amplify warming by altering carbon cycling. The direction and magnitude of shrub effects remain highly uncertain, however, due to limited understanding of the consequences of shrub expansion for belowground carbon cycling and simplification of these relationships in models. The major shrubs expanding in the Arctic (Betula, Salix, and Alnus) vary widely with respect to aboveground and belowground traits (e.g., tissue production and chemistry, rooting depth, microbial symbionts), and may also exhibit substantial intraspecific variation in these traits in response to environmental conditions. Such variation is likely to have profound implications for soil carbon cycling. The overarching goal of this project was to improve process-based understanding of the influence of shrub expansion on carbon cycling to enable improved representation of carbon dynamics in ecosystem and Earth system models. We investigated how plant functional traits vary among shrub genera, respond to environmental conditions, and affect belowground carbon and nutrient cycling by quantifying relationships among functional traits and biogeochemical cycling along edaphic gradients nested within a climate gradient in the Alaskan tundra. We found consistent differences in leaf and root traits among shrub genera and between shrubs and a widespread sedge species, indicating diverse nutrient acquisition strategies and belowground impacts among different arctic shrubs. We also found striking differences in trait values among individuals within the same species or genera within sites. Soil parameters were more important than climate parameters for predicting size and leaf trait variation, and root trait responses were less dependent on climate overall. For all but one root trait, including parameters representing aboveground traits improved the predictive ability of models. These results demonstrate that tundra shrub traits vary considerably at local scales and soil factors drive this variation, especially belowground. Furthermore, leveraging information about aboveground traits and soil conditions can improve predictions of how belowground traits will respond to climate change. Despite these differences, soil carbon and nitrogen pools in the active layer did not vary among plots dominated by different shrub or sedge genera. Instead, pool sizes generally decreased from warmer to colder sites, consistent with a productivity gradient. Patterns of isotopic N composition indicate that shrubs tighten nitrogen cycling via nitrogen resorption or immobilization of shrub litter. Overall, these results suggest that further identifying the specific shrub genera in the tundra landscape will ultimately provide better predictions of belowground dynamics across the changing arctic. We also performed simulation experiments with the Terrestrial Ecosystem Model (TEM) incorporated in the Predictive Ecosystem Analyzer (PEcAn) framework, treats model parameters as probability distributions, estimates parameters based on a synthesis of available field data, and then quantifies both model sensitivity and uncertainty to a given parameter or suite of parameters. We performed simulations across different types of tundra, including shrub tundra. One key finding was that both model sensitivity and uncertainty to a given parameter could vary within the same type of tundra, but in a different geographical location, such as over the climate gradient of shrub tundra described above. We organized a special session at the annual meeting of the Ecological Society of America in August 2019 to disseminate our results, refine recommendations for model improvement, and initiate collaborations to implement these recommendations in existing models of tundra carbon dynamics at ecosystem to Earth system scales. Our results support DOE near-term priorities by providing mechanistic insights into the role of vegetation change in the terrestrial carbon cycle in a region that is inadequately represented in Earth system models. Current models reduce the complexity of Arctic vegetation to a small number of plant functional types (PFTs). This approach implicitly assumes that each PFT represents the average ecological function of its constituent species, thus ignoring the effects of trait variation on biogeochemical cycling and potentially leading to large uncertainty in the sign and magnitude of ecosystem feedbacks to climate. By quantifying variation of plant functional traits across broad gradients of climatic and edaphic conditions and elucidating the linkages of such variation with carbon and nutrient cycling, our results illustrate the need and create a foundation for further developing trait-based modeling approaches that allow the traits of PFTs to vary as a function of environmental conditions. These approaches should improve the capacity of simulation models to offer insights into ecosystem carbon dynamics associated with novel plant communities in a rapidly changing Arctic.

54 ENVIRONMENTAL SCIENCES↗

Equation of State Optimization and Uncertainty Quantization: Implementation in the LANL EOS Production Code OpenSesame

We detail the approaches of particle swarm optimization and Bayesian inference through Markov chain Monte Carlo for equation of state development. This work includes formulation of the modeling for the equation of state, numeric optimization of the parametric models via particle swarm optimization, and generation of probability distributions of equations of state from Markov chain Monte Carlo.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Entropy and its Relationship with Statistics

The purpose of our report is to discuss the notion of entropy and its relationship with statistics. Our goal is to provide a manner in which you can think about entropy, its central role within information theory and relationship with statistics. We review various relationships between information theory and statistics—nearly all are well-known but unfortunately are often not recognized. Entropy quantities the "average amount of surprise" in a random variable and lies at the heart of information theory, which studies the transmission, processing, extraction, and utilization of information. For us, data is information. What is the distinction between information theory and statistics? Information theorists work with probability distributions. Instead, statisticians work with samples. In so many words, information theory using samples is the practice of statistics.

97 MATHEMATICS AND COMPUTING↗

Risk-Informed MultiPphysics BestEestimate Plus Uncertainties (BEPU) Application Development of RELAP5-3D Perturbation Model

The United States nuclear industry is facing a strong challenge to ensure maximum safety while enhancing economic benefit. Safety is a key parameter to all aspects related to light water reactor (LWR) nuclear power plants (NPPs), especially cost savings. Since the goal is to extend the lifetimes of these NPPs, the traditional deterministic safety concept may not guarantee a current economic asset. The Light Water Reactor Sustainability (LWRS) Program has been promoting a wide range of research and development (R&D) in this field to maximize the safety, economics, and performance of these NPPs through improved scientific understanding. One of the best practices to achieve this goal is to identify and optimize safety margins, which can lead to cost reduction. To do this, under the LWRS framework, the Risk-Informed Systems Analysis (RISA) Pathway will focus on the optimization of safety margin and minimization of uncertainties to ensure both safety and economics at the highest level. The RISA Pathway will provide enhanced capabilities for analyzing and characterizing LWR systems performance by developing and demonstrating methods, tools, and data to enable risk-informed margins management (RIMM). The goals of the RISA Pathway are twofold: (1) deploy the risk-informed tools and methods that enable better representation of safety margins and factors that contribute to cost and safety; and (2) conduct advanced risk assessment applications with industry to support margin management strategies that enable more cost-effective plant operation. The tools and methods provided by the RISA Pathway will support effective margin management for both active and passive safety systems, structures, and components (SSC) of an NPP. The tools and methods used in the RISA Pathway should have high confidence and highest technical maturity for and implementation to industry at its current setting. They should also have a capability to support risk-informed decision making for both probabilistic and deterministic elements of safety. The RISA Pathway will, therefore, perform a comprehensive assessment of verification and validation (V&V) status of RISA Toolkit to enhance credibility RISA Toolkit which be used by industry. This report summarizes RELAP5-3D development activities for best estimated and uncertainty (BEPU) capability to support ongoing RISA Pathway pilot projects for risk informed uncertainty quantification applications. Work scope includes (1) development of initial perturbation model for selected closure laws and (2) testing of suitable probability distribution functions (PDF) for the selected correlations. Developed BEPU modules are tested with selected separate effect cases and compared with conventional thermal-hydraulics model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

An Inventory of AI-ready Benchmark Data for US Fires, Heatwaves, and Droughts

Extreme weather events, including fires, heatwaves, and droughts, have significant impacts on earth, environmental, and energy systems. Mechanistic and predictive understanding, as well as probabilistic risk assessment of these extreme weather events, are crucial for detecting, planning for, and responding to these extremes. Records of extreme weather events provide an important data source for understanding present and future extremes, but the existing data needs preprocessing before it can be used for analysis. Moreover, there are many nonstandard metrics defining the levels of severity or impacts of extremes. In this study, we compile a comprehensive benchmark data inventory of extreme weather events, including fires, heatwaves, and droughts. The dataset covers the period from 2001 to 2020 with a daily temporal resolution and a spatial resolution of 0.5°×0.5° (~55km×55km) over the continental United States (CONUS), and a spatial resolution of 1km × 1km over the Pacific Northwest (PNW) region, together with the co-located and relevant meteorological variables. By exploring and summarizing the spatial and temporal patterns of these extremes in various forms of marginal, conditional, and joint probability distributions, we gain a better understanding of the characteristics of climate extremes. The resulting AI/ML-ready data products can be readily applied to ML-based research, fostering and encouraging AI/ML research in the field of extreme weather. This study can contribute significantly to the advancement of extreme weather research, aiding researchers, policymakers, and practitioners in developing improved preparedness and response strategies to protect communities and ecosystems from the adverse impacts of extreme weather events.

54 ENVIRONMENTAL SCIENCES↗

Proceedings for the Workshop on Applied Nuclear Data Activities 2024

The Workshop for Applied Nuclear Data Activities (WANDA) is designed to increase communication among nuclear data (ND) users in multidisciplinary federal programs, ND producers, ND funders, and other ND experts. It also presents an opportunity to cross-pollinate ideas as well as introduce ND gaps identified by federal programs to ND experts and ND capabilities to the various federal ND users. WANDA 2024 included five technical sessions, three of which focused on Fusion Energy Sciences (FES)—FES Fusion Neutronics, FES Tritium Production, and FES Material Damage—and two stand-alone sessions—Isotopes and Targetry for Nuclear Data and Uncertainty Quantification. The FES sessions successfully brought new voices to the WANDA discussions, expanding the application space in which nuclear data are critical. FES programs need accurate nuclear data with realistic uncertainty quantification to properly estimate, for example, shielding, activation, tritium production, helium production, structural material integrity, and superconducting magnet operation. This includes a variety of projectile (neutrons, photons, charged particles) and target atoms. One of the action items common to all the FES sessions was a need to perform sensitivity studies to identify the prioritization of nuclear data needs. The Isotopes and Targetry session highlighted the many capabilities available to produce high-quality targets for nuclear data measurements, including 3D printing with spherical powders, combustion synthesis coupled with spin coating & electrospraying, inkjet printing, and isotopic doping. These new methods open doors for more accurate measurement, but it was also stressed that sample characterization following any method of fabrication is of the highest importance to accurately interpret nuclear data measurement results that used that sample. The Uncertainty Quantification (UQ) session was broken into two categories: nuclear data uncertainty quantification and the use of that uncertainty quantification. Thematic to the UQ session was the loss of information when going from nuclear data measurement, to evaluation, to evaluated file, and finally to neutron transport calculations. Current evaluated ND libraries typically only contain covariances, which assume that the probability distributions are Gaussian. Beyond being a simplified assumption for many evaluations, this can lead to negative values on many observables when attempting to sample the covariance. The covariance format, however, is very efficient in that a simple set of linear equations can transform uncertainty from parameters or cross sections to the application of interest. Focused collaboration is needed between nuclear data evaluators and nuclear data users to ensure that needs are being met.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Quantum Random Walk Simulator Using Ultrafast Optical Switches

Quantum random walk processes have many intriguing applications in high energy physics including the simulation of parton shower evolution. We will present the design and initial results of a fiber loop time-bin quantum walk architecture using the hardware platform already in operation at the Fermilab Quantum Network in which the state of the photon is defined by its time-of-arrival. The fiber loop consists of an unbalanced Mach-Zehnder interferometer implemented using an ultrafast electro-optical switch. The input switch controls the photon path within the interferometer, while the output switch will direct the photon back into the interferometer or to single photon detectors to measure the probability distribution of arrival times. Depending on which path the photon takes each pass through the loop, its wave function will interfere on these optical switches similar to quantum interference on a beam splitter. This work is an important step towards utilizing real-world advantages of quantum information protocols to solve problems in high energy physics.

Cameron, Andrew [Fermilab]↗

Collaborative: in situ visual analytics technologies for extreme scale combustion simulations

This project aims to drastically enhance the usability of in situ analysis and visualization for extreme-scale scientific simulations. Current exascale computing capabilities promise to offer greater predictive ability of simulations and to further push the frontiers of science and technology. However, to validate the simulation output at extreme scale, examine the modeled phenomena, and discover previously unknowns from the output data, the output must be reduced or transformed in situ as it is being generated during the simulation such that the amount of data to examine and store is kept to a minimum. Such in situ approaches allow us to process and analyze the data and any embedded geometry to an extent that would be prohibitively expensive, if not impossible, to perform as a post hoc task. While in situ processing has been demonstrated to be a feasible and promising approach, its full potential has not yet been leveraged. In this project, we have developed comprehensive enhancements to in situ technology based on probability distributions in data. Our research focuses on jointly developing new ways of interacting with massive statistical samples while creatively utilizing new state-of-the-art computational resources to push the boundaries of in situ exploration. Moreover, we have developed new time-dependent techniques to enable previously unattainable capabilities in areas such as intelligent simulation steering and precise feature identification. We have experimentally studied our design and implementation at NERSC and OLCF, and are able to leverage existing in situ infrastructures whenever possible. While the exemplar in this project is combustion, many other fields for which turbulent transport is important, e.g., fusion, climate, astrophysics among others, encounter similar issues as simulations scale up to the exascale. This project shows its potential to generate high impact on DOE missions since the resulting technology promises to improve scientists’ ability to rapidly and correctly interpret and tune extreme-scale simulations, leading to new scientific understanding and advancements.

97 MATHEMATICS AND COMPUTING↗

A Review and Comparison of Different Sensitivity Analysis Techniques in Practice

There exist many methods for sensitivity analysis readily available to the practitioner. While each seeks to help the modeler answer the same general question – How do sources of uncertainty or changes in the model inputs relate to uncertainty in the output? – different methods are associated with different assumptions, constraints, and required resources, leading to conclusions that may vary in interpretability and level of detail. Thus, it is crucial that the practitioner selects the desired sensitivity analysis method judiciously, making sure to match the selected approach to the specifics of their problem and to their desired objectives. In this chapter, we provide a practical overview of a collection of widely used, widely available sensitivity analysis methods. We focus on global sensitivity approaches, which seek to characterize how uncertainty in the model output may be allocated to sources of uncertainty in model inputs across the entire input space. Generally, this will require the practitioner to specify a probability distribution over the input space. On the other hand, methods for local sensitivity analysis do not require this specification but they have more limited utility, providing insight into sources of uncertainty associated only with a particular, specified location in the input space. Our hope is that this chapter may serve as a decision-making tool for practitioners, helping to guide the selection of a sensitivity analysis approach that will best fit their needs. To support this goal, we have selected a suite of approaches to cover, which, while not exhaustive, we believe provides a flexible and robust sensitivity analysis toolkit. All methods included are widely used and available in standard software packages.

97 MATHEMATICS AND COMPUTING↗