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Introduction to This Special Issue on Geostatistics and Geospatial Techniques in Remote Sensing

The germination of this special Computers & Geosciences (C&G) issue began at the Royal Geographical Society (with the Institute of British Geographers) (RGS-IBG) annual meeting in January 1997 held at the University of Exeter, UK. The snow and cold of the English winter were tempered greatly by warm and cordial discussion of how to stimulate and enhance cooperation on geostatistical and geospatial research in remote sensing 'across the big pond' between UK and US researchers. It was decided that one way forward would be to hold parallel sessions in 1998 on geostatistical and geospatial research in remote sensing at appropriate venues in both the UK and the US. Selected papers given at these sessions would be published as special issues of C&G on the UK side and Photogrammetric Engineering and Remote Sensing (PE&RS) on the US side. These issues would highlight the commonality in research on geostatistical and geospatial research in remote sensing on both sides of the Atlantic Ocean. As a consequence, a session on "Geostatistics and Geospatial Techniques for Remote Sensing of Land Surface Processes" was held at the RGS-IBG annual meeting in Guildford, Surrey, UK in January 1998, organized by the Modeling and Advanced Techniques Special Interest Group (MAT SIG) of the Remote Sensing Society (RSS). A similar session was held at the Association of American Geographers (AAG) annual meeting in Boston, Massachusetts in March 1998, sponsored by the AAG's Remote Sensing Specialty Group (RSSG). The 10 papers that make up this issue of C&G, comprise 7 papers from the UK and 3 papers from the LIS. We are both co-editors of each of the journal special issues, with the lead editor of each journal issue being from their respective side of the Atlantic. The special issue of PE&RS (vol. 65) that constitutes the other half of this co-edited journal series was published in early 1999, comprising 6 papers by US authors. We are indebted to the International Association for Mathematical Geology for allowing us to use C&G as a vehicle to convey how geostatistics and geospatial techniques can be used to analyze remote sensing and other types of spatial data. We see this special issue of C&G. and its complementary issue of PE&RS. as a testament to the vitality and interest in the application of geostatistical and geospatial techniques in remote sensing. We also see these special journal issues as the beginning of a fruitful. and hopefully long-term relationship, between American and British geographers and other researchers interested in geostatistical and geospatial techniques applied to remote sensing and other spatial data.

Atkinson, Peter↗

Sand Impact Tests of a Half-Scale Crew Module Boilerplate Test Article

Although the Orion Multi-Purpose Crew Vehicle (MPCV) is being designed primarily for water landings, a further investigation of launch abort scenarios reveals the possibility of an onshore landing at Kennedy Space Center (KSC). To gather data for correlation against simulations of beach landing impacts, a series of sand impact tests were conducted at NASA Langley Research Center (LaRC). Both vertical drop tests and swing tests with combined vertical and horizontal velocity were performed onto beds of common construction-grade sand using a geometrically scaled crew module boilerplate test article. The tests were simulated using the explicit, nonlinear, transient dynamic finite element code LS-DYNA. The material models for the sand utilized in the simulations were based on tests of sand specimens. Although the LSDYNA models provided reasonable predictions for peak accelerations, they were not always able to track the response through the duration of the impact. Further improvements to the material model used for the sand were identified based on results from the sand specimen tests.

Vassilakos, Gregory J.↗

WRF-Comfort: simulating microscale variability in outdoor heat stress at the city scale with a mesoscale model

Abstract. Urban overheating and its ongoing exacerbation due to global warming and urban development lead to increased exposure to urban heat and increased thermal discomfort and heat stress. To quantify thermal stress, specific indices have been proposed that depend on air temperature, mean radiant temperature (MRT), wind speed, and relative humidity. While temperature and humidity vary on scales of hundreds of meters, MRT and wind speed are strongly affected by individual buildings and trees and vary on the meter scale. Therefore, most numerical thermal comfort studies apply microscale models to limited spatial domains (commonly representing urban neighborhoods with building blocks) with resolutions on the order of 1 m and a few hours of simulation. This prevents the analysis of the impact of city-scale adaptation and/or mitigation strategies on thermal stress and comfort. To solve this problem, we develop a methodology to estimate thermal stress indicators and their subgrid variability in mesoscale models – here applied to the multilayer urban canopy parameterization BEP-BEM within the Weather Research and Forecasting (WRF) model. The new scheme (consisting of three main steps) can readily assess intra-neighborhood-scale heat stress distributions across whole cities and for timescales of minutes to years. The first key component of the approach is the estimation of MRT in several locations within streets for different street orientations. Second, mean wind speed and its subgrid variability are downscaled as a function of the local urban morphology based on relations derived from a set of microscale LES and RANS simulations across a wide range of realistic and idealized urban morphologies. Lastly, we compute the distributions of two thermal stress indices for each grid square, combining all the subgrid values of MRT, wind speed, air temperature, and absolute humidity. From these distributions, we quantify the high and low tails of the heat stress distribution in each grid square across the city, representing the thermal diversity experienced in street canyons. In this contribution, we present the core methodology as well as simulation results for Madrid (Spain), which illustrate strong differences between heat stress indices and common heat metrics like air or surface temperature both across the city and over the diurnal cycle.

Geology↗

Representation of the Convectively Coupled Kelvin Waves in Modern Reanalysis Products

Abstract This study aims to deepen our understanding of the destabilization mechanisms and the mean-state modulation of the convectively coupled Kelvin waves (CCKWs) while testing simple models for CCKWs. We examine CCKW precipitation, vertical structure, and energetics in four modern reanalyses: the fifth version of ECMWF Reanalysis (ERA5), NASA Modern-Era Retrospective Analysis for Research and Applications, version 2 (MERRA-2), the second version of the NCEP Climate Forecast System Reanalysis (CFSR), and the Japanese 55-year Reanalysis (JRA-55). The CCKW precipitation signal strength in the wavenumber–frequency domain and the geographical distribution of CCKW precipitation variability are reasonably represented in all reanalyses, although they commonly underestimate the amplitude of CCKW precipitation. Despite considerable interreanalysis differences in the vertical structure of temperature and diabatic heating anomalies, the eddy available potential energy (EAPE) generation within the CCKWs is found to be associated with the second baroclinic mode whereas the first baroclinic mode damps CCKW EAPE in three out of four reanalyses. Geographically, strong CCKW activity occurs in the areas of high mean-state sea surface temperature (SST), where the second mode EAPE generation is higher, mainly due to a stronger stratiform heating and a tighter wave–convection coupling. Our results are supportive of the simple models for CCKWs in which CCKWs are destabilized within the second baroclinic mode component.

Meteorology & Atmospheric Sciences↗

Evaluating the Benefits of Bayesian Hierarchical Methods for Analyzing Heterogeneous Environmental Datasets: A Case Study of Marine Organic Carbon Fluxes

Large compilations of heterogeneous environmental observations are increasingly available as public databases, allowing researchers to test hypotheses across datasets. Statistical complexities arise when analyzing compiled data due to unbalanced spatial sampling, variable environmental context, mixed measurement techniques, and other reasons. Hierarchical Bayesian modeling is increasingly used in environmental science to describe these complexities, however few studies explicitly compare the utility of hierarchical Bayesian models to simpler and more commonly applied methods. Here we demonstrate the utility of the hierarchical Bayesian approach with application to a large compiled environmental dataset consisting of 5,741 marine vertical organic carbon flux observations from 407 sampling locations spanning eight biomes across the global ocean. We fit a global scale Bayesian hierarchical model that describes the vertical profile of organic carbon flux with depth. Profile parameters within a particular biome are assumed to share a common deviation from the global mean profile. Individual station-level parameters are then modeled as deviations from the common biome-level profile. The hierarchical approach is shown to have several benefits over simpler and more common data aggregation methods. First, the hierarchical approach avoids statistical complexities introduced due to unbalanced sampling and allows for flexible incorporation of spatial heterogeneitites in model parameters. Second, the hierarchical approach uses the whole dataset simultaneously to fit the model parameters which shares information across datasets and reduces the uncertainty up to 95% in individual profiles. Third, the Bayesian approach incorporates prior scientific information about model parameters; for example, the non-negativity of chemical concentrations or mass-balance, which we apply here. We explicitly quantify each of these properties in turn. We emphasize the generality of the hierarchical Bayesian approach for diverse environmental applications and its increasing feasibility for large datasets due to recent developments in Markov Chain Monte Carlo algorithms and easy-to-use high-level software implementations.

54 ENVIRONMENTAL SCIENCES↗

A Bayesian and HRA-Aided Method for the Novel Reliability Analysis of Software

Technological advancements and nuclear power plant modernization has inspired considerable research in the areas of safety and reliability, yet there remains a lack of consensus for the reliability assessment of digital instrumentation and control (I&C) systems. Motivated by the lack of consensus for reliability analysis methods, this work employs a novel framework that incorporates Bayesian, human reliability, and common-cause failure (CCF) modeling techniques. The novel framework allows the use of state-of-the-art or classical modeling techniques when accounting for human and CCF effects on system reliability. The Bayesian and HRA-Aided Method for the Reliability Analysis of Software (BAHAMAS) is demonstrated by a case study for the quantification of software hazards found in a previous analysis of a digital reactor trip system. The results demonstrate the ability of BAHAMAS to account for human activities during the software development life cycle and their influence on software reliability. BAHAMAS is a flexible tool for extending the coverage of conventional probabilistic risk assessments to include modernized digital I&C systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Cirrus Parcel Model Comparison Project: The Critical Components to Simulate Cirrus Initiation Explicitly - Phase 1

The Cirrus Parcel Model Comparison Project, a project of the GCSS (GEWEX Cloud System Studies) Working Group on Cirrus Cloud Systems, involves the systematic comparison of current models of ice crystal nucleation and growth for specified, typical, cirrus cloud environments. In Phase I of the project reported here, simulated cirrus cloud microphysical properties are compared for situations of "warm" (40 C) and "cold" (-60 C) cirrus, both subject to updrafts of 4, 20 and 100 centimeters per second. Five models participated. The various models employ explicit microphysical schemes wherein the size distribution of each class of particles (aerosols and ice crystals) is resolved into bins or treated separately. Simulations are made including both the homogeneous and heterogeneous ice nucleation mechanisms. A single initial aerosol population of sulfuric acid particles is prescribed for all simulations. To isolate the treatment of the homogeneous freezing (of haze droplets) nucleation process, the heterogeneous nucleation mechanism is disabled for a second parallel set of simulations. Qualitative agreement is found for the homogeneous-nucleation- only simulations, e.g., the number density of nucleated ice crystals increases with the strength of the prescribed updraft. However, significant quantitative differences are found. Detailed analysis reveals that the homogeneous nucleation rate, haze particle solution concentration, and water vapor uptake rate by ice crystal growth (particularly as controlled by the deposition coefficient) are critical components that lead to differences in predicted microphysics. Systematic bias exists between results based on a modified classical theory approach and models using an effective freezing temperature approach to the treatment of nucleation. Each approach is constrained by critical freezing data from laboratory studies, but each includes assumptions that can only be justified by further laboratory research. Consequently, it is not yet clear if the two approaches can be made consistent. Large haze particles may deviate considerably from equilibrium size in moderate to strong updrafts (20-100 centimeters per second) at -60 C when the commonly invoked equilibrium assumption is lifted. The resulting difference in particle-size- dependent solution concentration of haze particles may significantly affect the ice particle formation rate during the initial nucleation interval. The uptake rate for water vapor excess by ice crystals is another key component regulating the total number of nucleated ice crystals. This rate, the product of particle number concentration and ice crystal diffusional growth rate, which is particularly sensitive to the deposition coefficient when ice particles are small, modulates the peak particle formation rate achieved in an air parcel and the duration of the active nucleation time period. The effects of heterogeneous nucleation are most pronounced in weak updraft situations. Vapor competition by the heterogeneously nucleated ice crystals may limit the achieved ice supersaturation and thus suppresses the contribution of homogeneous nucleation. Correspondingly, ice crystal number density is markedly reduced. Definitive laboratory and atmospheric benchmark data are needed for the heterogeneous nucleation process. Inter-model differences are correspondingly greater than in the case of the homogeneous nucleation process acting alone.

Lin, Ruei-Fong↗

A perspective on the redox properties of tetrapyrrole macrocycles

Tetrapyrrole macrocycles serve a multitude of roles in biological systems, including oxygen transport by heme and light harvesting and charge separation by chlorophylls and bacteriochlorophylls. Synthetic tetrapyrroles are utilized in diverse applications ranging from solar-energy conversion to photomedicine. Nevertheless, students beginning tetrapyrrole research, as well as established practitioners, are often puzzled when comparing properties of related tetrapyrroles. Questions arise as to why optical spectra of two tetrapyrroles often shift in wavelength/energy in a direction opposite to that predicted by common chemical intuition based on the size of a π-electron system. Gouterman's four-orbital model provides a framework for understanding these optical properties. Similarly, it can be puzzling as to why the oxidation potentials differ significantly when comparing two related tetrapyrroles, yet the reduction potentials change very little or shift in the opposite direction. In order to understand these redox properties, it must be recognized that structural/electronic alterations affect the four frontier molecular orbitals (HOMO, LUMO, HOMO-1 and LUMO+1) unequally and in many cases the LUMO+1, and not the LUMO, may track the HOMO in energy. This perspective presents a fundamental framework concerning tetrapyrrole electronic properties that should provide a foundation for rational molecular design in tetrapyrrole science.

chlorophyll↗

ATOS-1: Designing the infrastructure for an advanced spacecraft operations system

The space industry has identified the need to use artificial intelligence and knowledge based system techniques as integrated, central, symbolic processing components of future mission design, support and operations systems. Various practical and commercial constraints require that off-the-shelf applications, and their knowledge bases, are reused where appropriate and that different mission contractors, potentially using different KBS technologies, can provide application and knowledge sub-modules of an overall integrated system. In order to achieve this integration, which we call knowledge sharing and distributed reasoning, there needs to be agreement on knowledge representations, knowledge interchange-formats, knowledge level communications protocols, and ontology. Research indicates that the latter is most important, providing the applications with a common conceptualization of the domain, in our case spacecraft operations, mission design, and planning. Agreement on ontology permits applications that employ different knowledge representations to interwork through mediators which we refer to as knowledge agents. This creates the illusion of a shared model without the constraints, both technical and commercial, that occur in centralized or uniform architectures. This paper explains how these matters are being addressed within the ATOS program at ESOC, using techniques which draw upon ideas and standards emerging from the DARPA Knowledge Sharing Effort. In particular, we explain how the project is developing an electronic Ontology of Spacecraft Operations and how this can be used as an enabling component within space support systems that employ advanced software engineering. We indicate our hope and expectation that the core ontology developed in ATOS, will permit the full development of standards for such systems throughout the space industry.

Poulter, K. J.↗

Overview of Global/Regional Models Used to Evaluate Tropospheric Ozone in North America

Ozone (O3) is an important greenhouse gas, toxic pollutant, and plays a major role in atmospheric chemistry. Tropospheric O3 which resides in the planetary boundary layer (PBL) is highly reactive and has a lifetime on the order of days, however, O3 in the free troposphere and stratosphere has a lifetime on the order of weeks or months. Modeling O3 mixing ratios at and above the surface is difficult due to the multiple formation/destruction processes and transport pathways that cause large spatio-temporal variability in O3 mixing ratios. This talk will summarize in detail the global/regional models that are commonly used to simulate/predict O3 mixing ratios in the United States. The major models which will be focused on are the: 1) Community Multi-scale Air Quality Model (CMAQ), 2) Comprehensive Air Quality Model with Extensions (CAMx), 3) Goddard Earth Observing System with Chemistry (GEOS-Chem), 4) Real Time Air Quality Modeling System (RAQMS), 5) Weather Research and Forecasting/Chemistry (WRF-Chem) model, National Center for Atmospheric Research (NCAR)'s Model for OZone And Related chemical Tracers (MOZART), and 7) Geophysical Fluid Dynamics Laboratory (GFDL) AM3 model. I will discuss the major modeling components which impact O3 mixing ratio calculations in each model and the similarities/differences between these models. This presentation is vital to the 2nd Annual Tropospheric Ozone Lidar Network (TOLNet) Conference as it will provide an overview of tools, which can be used in conjunction with TOLNet data, to evaluate the complex chemistry and transport pathways controlling tropospheric O3 mixing ratios.

Mixing Ratios↗

Toward Transition Modeling in a Hypersonic Boundary Layer at Flight Conditions

An accurate physics-based transition prediction method integrated with computational fluid dynamics (CFD) solvers is pursued for hypersonic boundary layer flows over slender hypersonic vehicles at flight conditions. The geometry and flow conditions are selected to match relevant trajectory locations from the ascent phase of the HIFiRE-1 flight experiment, namely, a 7-degree half-angle cone with 2.5 mm nose radius, freestream Mach numbers in the range of 3.8 – 5.5 and freestream unit Reynolds numbers in the range of 3.3 × 10(exp 6) – 21.4 × 10(exp 6) m(exp -1). Earlier research had shown that the onset of transition during the HIFiRE-1 flight experiment correlated with an amplification factor of N ≈ 13.5 for the planar Mack modes. However, to incorporate the N-factor correlations into a CFD code, we investigate surrogate models for disturbance amplification that avoid the direct computation of stability characteristics. A commonly used approach for low-speed flows is based on an a priori database of stability characteristics for locally similar profiles. However, the results presented in this paper demonstrate that the application of this approach to hypersonic boundary layers over blunt spherical nose-tip cones leads to large, unacceptable errors in the predictions of amplification factors, mainly due to its failure in accounting for the effects of the entropy layer on the boundary-layer profiles along the length of the model. We propose and demonstrate an alternate approach that employs the stability computations for a canonical set of blunt cone configurations to train a physics-informed convolutional neural network model that is shown to provide substantially improved transition predictions for hypersonic flow configurations with entropy-layer effects. Furthermore, the excellent performance of the neural network model is also confirmed for cone configurations with nose radius and half-angle values that do not correspond to those used to build the database. Finally, the convolutional neural network model is shown to outperform the linear stability calculations for underresolved basic states.

Pedro Paredes↗

VESIcal Part I: An open-source thermodynamic model engine for mixed volatile (H2O-CO2) solubility in silicate melts

Thermodynamics has been fundamental to the interpretation of geologic data and modeling of geologic systems for decades. However, more recent advancements in computational capabilities and a marked increase in researchers’ accessibility to computing tools has outpaced the functionality and extensibility of currently available modeling tools. Here we present VESIcal (Volatile Equilibria and Saturation Identification calculator): the first comprehensive modeling tool for H 2 O, CO 2 , and mixed (H 2 O-CO 2 ) solubility in silicate melts that: a) allows users access to seven commonly used models, plus easy inter-comparison between models; b) provides universal functionality for all models (e.g., functions for calculating saturation pressures, degassing paths, etc.); c) can process large datasets (1,000’s of samples) automatically; d) can output computed data into an excel spreadsheet for simple post-modeling analysis; e) integrates advanced plotting capabilities directly within the tool; and f) provides all of these within the framework of a python library, making the tool extensible by the user and allowing any of the model functions to be incorporated into any other code capable of calling python. The tool is presented within this manuscript, which is a Jupyter notebook containing worked examples accessible to python users with a range of skill levels. The basic functions of VESIcal can also be access via a web app (https://vesical.anvil.app). The VESIcal python library is open-source and available for download at https://github.com/kaylai/VESIcal.

K. Iacovino↗

Aerosol Observability and Predictability: From Research to Operations for Chemical Weather Forecasting. Lagrangian Displacement Ensembles for Aerosol Data Assimilation

A challenge common to many constituent data assimilation applications is the fact that one observes a much smaller fraction of the phase space that one wishes to estimate. For example, remotely sensed estimates of the column average concentrations are available, while one is faced with the problem of estimating 3D concentrations for initializing a prognostic model. This problem is exacerbated in the case of aerosols because the observable Aerosol Optical Depth (AOD) is not only a column integrated quantity, but it also sums over a large number of species (dust, sea-salt, carbonaceous and sulfate aerosols. An aerosol transport model when driven by high-resolution, state-of-the-art analysis of meteorological fields and realistic emissions can produce skillful forecasts even when no aerosol data is assimilated. The main task of aerosol data assimilation is to address the bias arising from inaccurate emissions, and Lagrangian misplacement of plumes induced by errors in the driving meteorological fields. As long as one decouples the meteorological and aerosol assimilation as we do here, the classic baroclinic growth of error is no longer the main order of business. We will describe an aerosol data assimilation scheme in which the analysis update step is conducted in observation space, using an adaptive maximum-likelihood scheme for estimating background errors in AOD space. This scheme includes e explicit sequential bias estimation as in Dee and da Silva. Unlikely existing aerosol data assimilation schemes we do not obtain analysis increments of the 3D concentrations by scaling the background profiles. Instead we explore the Lagrangian characteristics of the problem for generating local displacement ensembles. These high-resolution state-dependent ensembles are then used to parameterize the background errors and generate 3D aerosol increments. The algorithm has computational complexity running at a resolution of 1/4 degree, globally. We will present the result of assimilating AOD retrievals from MODIS (on both Aqua and TERRA satellites) from AERONET for validation. The impact on the GEOS-5 Aerosol Forecasting will be fully documented.

da Silva, Arlindo↗

Development of an Assessment Methodology That Enables the Nuclear Industry to Evaluate Adoption of Advanced Automation

Nuclear power has a crucial role in providing safe, reliable, and economical carbon-free electricity for today and the future. For continued operation, many of the existing United States nuclear power plants will begin the subsequent license renewal process for extending their operating license periods. As plants extend their expected operating lifetimes, there is a significant opportunity to modernize. These plants have a much stronger business case with these extended mission periods to modernize and significantly enhance their economic viability in current and future energy markets by implementing digital technologies that support innovation, efficiency gains, and business-model transformation. Ensuring continued safety and reliability is crucial. Transformative digital technologies—including automation—that fundamentally change the concept of operation for the nuclear power plant operating model requires a critical focus on the human and technology integration element. Further, the nuclear industry has historically been reluctant to modernize due to having a risk adverse culture and lack of clarity for a transformative new state vision (Joe & Remer, 2019; Thomas et al., 2020). Common barriers include (1) the perceived value and return on investment (ROI) of digital technology, (2) the perceived risk associated with licensing, regulatory, and cybersecurity, and (3) insufficient guidance for performing digital modifications to power generation systems. This work presents a methodology to address these barriers and support the industry in adopting advanced automation and digital technology through developing a transformative vision and implementation strategy that will address the human and technology integration element. This research leverages previous LWRS Program and industry results. It draws specifically on previous LWRS Program research in the areas of advanced alarm systems, computer-based procedures, model informed decision support, and advanced human-system interface displays (e.g., overviews and task-based). The modernization methodology can be used to guide transformative thinking when integrating a set of vendor-specific capabilities to support a new concept of operations and a utility’s end-state vision. The results of this research are organized into six major sections: - Section 1 introduces the need for supporting large-scale digital modifications that will renew the technology base for extended operating life beyond 60 years - Section 2 describes the challenges that the nuclear industry is enduring with modernizing. - Section 3 summarizes the primary standards and guidance. - Section 4 presents earlier work from the LWRS Program regarding the development of a transformative conceptual design for an advanced control room of a hybrid plants. - Section 5 presents a methodology that is designed at addressing the challenges in the industry today in achieving a transformative new state vision and concept of operations. - Conclusions and next steps of this research are provided in Section 6.

99 GENERAL AND MISCELLANEOUS↗

Using cloud radar to investigate the effect of rainfall on migratory insect flight

The fate of migrating insects that encounter rainfall in flight is a critical consideration when modelling insect movement, but few field observations of this common phenomenon have ever been collected due to the logistical challenges of witnessing these encounters. Operational cloud radars have been deployed around the world by meteorological agencies to study precipitation physics, and as a byproduct, provide a rich database of insect observations that is freely available to researchers. Although considered unwanted ‘clutter’ by the meteorologists who collect the data, the analysis method presented here enables ecologists to delineate co-occurring signals from insects and raindrops. We present a method that uses image processing techniques on cloud radar velocity spectra to examine the fate of migrating insects when they encounter precipitation. By analysing velocity spectra, we can distinguish flying insects from falling rain and compare the relative density of insects in flight before, during and after the rainfall. We demonstrate the method on a case of insect migration in Oklahoma, USA. Using this method, we show the first reconstructed images of migrating insect layers in flight during rainfall. Our analysis shows that mild to moderate rainfall diminishes the number of insects aloft but does not cause full termination of migratory flight, as has previously been suggested. We hope this technique will spur further investigations of how changing weather conditions impact insect migration, and enable some of the first of such studies in regions of the world that are underrepresented in the literature.

54 ENVIRONMENTAL SCIENCES↗

Parallel-in-Time Multigrid Methods for Hyperbolic Problems, with a Focus on the Shallow Water Equations

The coming massive parallelism of exascale computing presents a pressing challenge for the many DOE simulations of time-dependent partial differential equations, which typically use traditional sequential time stepping methods. Since this traditional approach is inherently serial, it presents a sequential bottleneck when moving to exascale computing, because future performance gains will come through greater concurrency, not faster clock speeds. Thus, the goal of this work is to research parallelism in time, i.e., methods that compute multiple time values simultaneously, not sequentially. The focus will be on hyperbolic problems of programmatic interest to DOE, with the goal of enabling scalable simulations of time-dependent hyperbolic problems on future architectures. The difficulty lies in the fact that hyperbolic problems are well-known to be difficult for parallel-in-time methods, with the most common parallel-in-time method, Parareal, diverging in many cases. Here, the chosen methodology for scalably solving these hyperbolic space-time equations is multigrid-reductionin-time (MGRIT), because multigrid (when it works) is a powerful, optimal, and scalable solver for discretized PDEs. To further research in this area, this project will explore a model hyperbolic problem (the shallow water equations) in the context of recent advances (e.g., by Wingate and Haut) in constructing improved coarse time-grid time-propagators by using the slow asymptotic structure of the equations. In particular, we will investigate if such coarse time-propagators offer significant advantages in an MGRIT setting, and explore any broader insights gained into parallel-in-time for hyperbolic problems.

97 MATHEMATICS AND COMPUTING↗

Reducing uncertainty of polar to midlatitude linkages using DOE’s E3SM in a coordinated model-experiment setting

This project brought DOE’s climate modeling effort with the Energy Exascale Earth System Model into the Polar Amplification Model Intercomparison Project (PAMIP), which is part of the sixth and latest Coupled Model Intercomparison Project, CMIP6. PAMIP examines the causes and consequences of polar amplification, when external forcing results in a larger temperature increase in high latitudes than the global average, in a coordinated set of model experiments with a common modeling protocol. Our teams from UC Irvine and the University of Toronto have designed, carried out, analyzed, and disseminated PAMIP output from the Energy Exascale Earth System Model (E3SM) and the Community Earth System Model (CESM). PAMIP’s ongoing stream of significant new results have advanced progress in the community’s understanding and led to new outstanding research questions that have motivated further work. PAMIP has led to improved consensus on the atmospheric response to sea ice loss. The important finding is that for a similar sea ice anomaly forcing, the simulated atmospheric response in the troposphere is remarkably consistent among the 16 models’ runs analyzed. The zonal-mean tropospheric response consists of a very robust equatorward shift of the westerly flow in mid-latitudes. However, while the multi-model mean response is robust, it has a weak amplitude relative to internal variability. We identified a weakness in the models (including E3SM) in terms of their response to sea-ice forcing that is related to eddy forcing (or nonlinear dynamical effects) at mid- to high latitudes. In fact, E3SM is an outlier in terms of the models participating, and in that sense, it turned out to be a vital participant model. We found that reductions in energy transport due sea-ice loss and involving dry air only are compensated by increases in moist energy transport from warmer sea surface temperature in midlatitudes. This leads to a large spread in energy transport into the Arctic and is a potential source of spread in Arctic amplification. We identified an important role that climate modes, including tropical modes of variability (El Nino and the Southern Oscillation (ENSO); the Quasi-biennial Oscillation (QBO)) play in the response to sea-ice anomalies, including in ocean coupled experiments. Similarly, we identified and quantified the contribution of sea-ice thickness to the atmospheric response compared to the response to sea-ice extent only. We found that it is important to run large ensembles and even with an ensemble size of 100 simulations the response is largely influenced by internal variability. We demonstrated convincingly that Ural blocking, not sea-ice loss, provides the weakening of the stratospheric polar vortex in fall/early winter and a negative phase of the North Atlantic Oscillation that can last for up to two months. However, sea-ice anomalies can influence the background flow so that the response to Ural blocking is more persistent under low sea-ice conditions in the Barents/Kara Sea than high sea ice Atmospheric model hierarchies that progressively add individual processes have a long history in providing dynamical insight for modeling the atmosphere. Similarly, coupled model hierarchies that progressively add individual ocean processes can provide insights into the workings of the coupled climate system, however such hierarchies have not been available except for a non-dynamical slab ocean model. Because of the missing processes, surface flux corrections must be added to produce a target climate. In this project, we managed to overcome this problem and develop a globally coupled ocean model hierarchy in CESM that can turn on and off the processes of mixed-layer entrainment and Ekman flow. We used the hierarchy to study the impact of Arctic sea-ice loss on the climate system. We find that the effect of mixed-layer entrainment on ocean heat uptake influences the atmospheric circulation by shifting the latitudinal positions of the mid-latitude westerly jet and the Intertropical Convergence Zone (ITCZ). In quadrupled CO 2 experiments, we studied how air-sea coupling affects the response of tropical rainfall under global warming. In order to identify the importance of individual ocean processes, we used the hierarchy of ocean models to separate the effects of seasonal mixed-layer entrainment, wind-driven Ekman flows, and frictional flows. We showed that including Ekman and frictional flows allows our simulation to produce the Pacific Ocean's enhanced equatorial warming pattern and equatorward ITCZ contraction noted in previous climate simulations. We also showed that the frictional flow, which has yet to receive much attention, is as important as the Ekman flow in generating equatorial heat convergence.

54 ENVIRONMENTAL SCIENCES↗

Experiments and Simulations to Describe Alkalinity Release from Particle-Containing Oil-in-Water Emulsions and Particle Suspensions

Among the most common amendments added to groundwater during site remediation are compounds used to adjust or maintain the pH. This research describes an approach to encapsulate mineral particles (MgO and CaCO 3 ) within oil droplets suspended within an aqueous phase for the purpose of delivery to the subsurface environment. A series of batch experiments was combined with mathematical modeling to illustrate the encapsulation and understand the influence of particle encapsulation on rates and extents of alkalinity release. The encapsulation of the alkalinity-releasing particles results in slower rates of amendment release as compared to rates obtained using suspensions of bare mineral particles, allowing for the possibility of control as a function of the pH. The results indicate that the alkalinity release from particle suspensions followed a mineral dissolution mechanism that could not explain the rate of the alkalinity release of the encapsulated particles. The reduction in mineral dissolution rates observed with the encapsulated particles was found to result from a mass transfer limitation. This limitation was well described using a linear driving force expression to account for the resistance to mass transfer at the oil–water interface.

EVO↗