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DOE OSTI2016

Advancing Environmental Flow Science: Developing Frameworks for Altered Landscapes and Integrating Efforts Across Disciplines

Environmental flows represent a legal mechanism to balance existing and future water uses and sustain non-use values. Here, we identify current challenges, provide examples where they are important, and suggest research advances that would benefit environmental flow science. Specifically, environmental flow science would benefit by (1) developing approaches to address streamflow needs in highly modified landscapes where historic flows do not provide reasonable comparisons, (2) integrating water quality needs where interactions are apparent with quantity but not necessarily the proximate factor of the ecological degradation, especially as frequency and magnitudes of inflows to bays and estuaries, (3) providing a better understanding of the ecological needs of native species to offset the often unintended consequences of benefiting non-native species or their impact on flows, (4) improving our understanding of the non-use economic value to balance consumptive economic values, and (5) increasing our understanding of the stakeholder socioeconomic spatial distribution of attitudes and perceptions across the landscape. Environmental flow science is still an emerging interdisciplinary field and by integrating socioeconomic disciplines and developing new frameworks to accommodate our altered landscapes, we should help advance environmental flow science and likely increase successful implementation of flow standards.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2013

Understanding Automotive Exhaust Catalysts Using a Surface Science Approach: Model NOx Storage Materials

The structure-reactivity relationships of model BaO-based NOx storage/reduction catalysts were investigated under well controlled experimental conditions using surface science analysis techniques. The reactivity of BaO toward NO2, CO2, and H2O was studied as a function of BaO layer thickness [0\hBaO\30 monolayer (ML)], sample temperature, reactant partial pressure, and the nature of the substrate the NOx storage material was deposited onto. Most of the efforts focused on understanding the mechanism of NO2 storage either on pure BaO, or on BaO exposed to CO2 or H2O prior to NO2 exposure. The interaction of NO2 with a pure BaO film results in the initial formation of nitrite/nitrate ion pairs by a cooperative adsorption mechanism predicted by prior theoretical calculations. The nitrites are then further oxidized to nitrates to produce a fully nitrated surface. The mechanism of NO2 uptake on thin BaO films (\4 ML), BaO clusters (\1 ML) and mixed BaO/Al2O3 layers are fundamentally different: in these systems initially nitrites are formed only, and then converted to nitrates at longer NO2 exposure times. These results clarify the contradicting mechanisms presented in prior studies in the literature. After the formation of a nitrate layer the further conversion of the underlying BaO is slow, and strongly depends on both the sample temperature and the NO2 partial pressure. At 300 K sample temperature amorphous Ba(NO3)2 forms that then can be converted to crystalline nitrates at elevated temperatures. The reaction between BaO and H2O is facile, a series of Ba(OH)2 phases form under the temperature and H2O partial pressure regimes studied. Both amorphous and crystalline Ba(OH)2 phases react with NO2, and initially form nitrites only that can be converted to nitrates. The NO2 adsorption capacities of BaO and Ba(OH)2 are identical, i.e., both of these phases can completely be converted to Ba(NO3)2. In contrast, the interaction of CO2 with pure BaO results in the formation of a BaCO3 layer that prevents to complete carbonation of the entire BaO film under the experimental conditions applied in these studies. However, these ‘‘carbonated’’ BaO layers readily react with NO2, and at elevated sample temperature even the carbonate layer is converted to nitrates. The importance of the metal oxide/metal interface in the chemistry on NOx storage-reduction catalysts was studied on BaO(\1 ML)/Pt(111) reverse model catalysts. In comparison to the clean Pt(111), new oxygen adsorption phases were identified on the BaO/Pt(111) surface that can be associated with oxygen atoms strongly adsorbed on Pt atoms at the peripheries of BaO particles. A simple kinetic model developed helped explain the observed thermal desorption results. The role of the oxide/metal interface in the reduction of Ba(NO3)2 was also substantiated in experiments where Ba(NO3)2/O/Pt(111) samples were exposed to CO at elevated sample temperature. The catalytic decomposition of the nitrate phase occurred as soon as metal sites opened up by the removal of interfacial oxygen via CO oxidation from the O/Pt(111) surface. The temperature for catalytic nitrate reduction was found to be significantly lower than the onset temperature of thermal nitrate decomposition. We gratefully acknowledge the US Department of Energy (DOE), Office of Science, Division of Chemical Sciences, Geosciences, and Biosciences for the support of this work. The research described in this paper was performed at the Environmental Molecular Sciences Laboratory (EMSL), a national user facility sponsored by the DOE Office of Biological and Environmental Research and located at the Pacific Northwest National Laboratory (PNNL). PNNL is operated for the US DOE by Battelle under contract number DE-AC05-76RL01830.

Environmental Molecular Sciences Laboratory↗

DOE OSTI2016

Observation and integrated Earth-system science: A roadmap for 2016–2025

This report is the response to a request by the Committee on Space Research of the International Council for Science to prepare a roadmap on observation and integrated Earth-system science for the coming ten years. Its focus is on the combined use of observations and modelling to address the functioning, predictability and projected evolution of interacting components of the Earth system on timescales out to a century or so. It discusses how observations support integrated Earth-system science and its applications, and identifies planned enhancements to the contributing observing systems and other requirements for observations and their processing. All types of observation are considered, but emphasis is placed on those made from space. The origins and development of the integrated view of the Earth system are outlined, noting the interactions between the main components that lead to requirements for integrated science and modelling, and for the observations that guide and support them. What constitutes an Earth-system model is discussed. Summaries are given of key cycles within the Earth system. The nature of Earth observation and the arrangements for international coordination essential for effective operation of global observing systems are introduced. Instances are given of present types of observation, what is already on the roadmap for 2016–2025 and some of the issues to be faced. Observations that are organized on a systematic basis and observations that are made for process understanding and model development, or other research or demonstration purposes, are covered. Specific accounts are given for many of the variables of the Earth system. The current status and prospects for Earth-system modelling are summarized. The evolution towards applying Earth-system models for environmental monitoring and prediction as well as for climate simulation and projection is outlined. General aspects of the improvement of models, whether through refining the representations of processes that are already incorporated or through adding new processes or components, are discussed. Some important elements of Earth-system models are considered more fully. Data assimilation is discussed not only because it uses observations and models to generate datasets for monitoring the Earth system and for initiating and evaluating predictions, in particular through reanalysis, but also because of the feedback it provides on the quality of both the observations and the models employed. Inverse methods for surface-flux or model-parameter estimation are also covered. Reviews are given of the way observations and the processed datasets based on them are used for evaluating models, and of the combined use of observations and models for monitoring and interpreting the behaviour of the Earth system and for predicting and projecting its future. A set of concluding discussions covers general developmental needs, requirements for continuity of space-based observing systems, further long-term requirements for observations and other data, technological advances and data challenges, and the importance of enhanced international co-operation.

Earth system science↗

DOE OSTI2020

Integration of ecosystem science into radioecology: A consensus perspective

In the Fall of 2016 a workshop was held which brought together over 50 scientists from the ecological and radiological fields to discuss feasibility and challenges of reintegrating ecosystem science into radioecology. There is a growing desire to incorporate attributes of ecosystem science into radiological risk assessment and radioecological research more generally, fueled by recent advances in quantification of emergent ecosystem attributes and the desire to accurately reflect impacts of radiological stressors upon ecosystem function. This work is a synthesis of the discussions and consensus of the workshop participant's responses to three primary questions, which were: 1) How can ecosystem science support radiological risk assessment? 2) What ecosystem level endpoints potentially could be used for radiological risk assessment? and 3) What inference strategies and associated methods would be most appropriate to assess the effects of radionuclides on ecosystem structure and function? The consensus of the participants was that ecosystem science can and should support radiological risk assessment through the incorporation of quantitative metrics that reflect ecosystem functions which are sensitive to radiological contaminants. The participants also agreed that many such endpoints exit or are thought to exit and while many are used in ecological risk assessment currently, additional data need to be collected that link the causal mechanisms of radiological exposure to these endpoints. Finally, the participants agreed that radiological risk assessments must be designed and informed by rigorous statistical frameworks capable of revealing the causal inference tying radiological exposure to the endpoints selected for measurement.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Embracing the Intersections of Environmental Science, Engineering, and Geosciences to Solve Grand Challenges of the 21st Century

The U.S. National Academies report on Environmental Engineering for the 21st Century identified five grand challenges of sustainably supplying food, water, and energy; curbing climate change and adapting to its impacts; designing a future without pollution and waste; creating efficient, healthy, resilient cities; and fostering informed decisions and actions. (1) Addressing many of the grand challenges will require embracing the intersections of environmental science, engineering, and geosciences. These three fields are inherently interdisciplinary, and they naturally intersect with each other (Figure 1). Geosciences, or Earth sciences, study the dynamics of different spheres of Earth. One of its missions is to detect the availability of mineral, water, and fuel resources, for sustainable development, and new research opportunities were identified in “coevolution of life, environment, and climate” and “biogeochemical and water cycles in terrestrial environments and impacts of global change” by the U.S. National Research Council. (2) Environmental science and engineering focus on the spheres that intersect with human activities. Environmental science puts an emphasis on understanding the migration of naturally occurring and anthropogenic contaminants in the environment and their impact on ecosystem and human health, and environmental engineering centers on developing technologies for water supply, mineral exploration, and environmental remediation to mitigate adverse impacts.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

In the Mix : A Workshop Merging Computational Chemistry and Electrochemistry Alongside Data Science

As chemistry expands to more complex and interdisciplinary areas, a new generation of diverse researchers must engage with science and learn effective cross-disciplinary collaboration and communication. To these ends, we designed and implemented In the Mix, a graduate student-led, two-day workshop for undergraduate students promoting collaborative science in the context of energy storage innovations. Here, the interactive workshop was designed for future and emerging researchers to gain hands-on experience with data science, computational chemistry, and electrochemistry techniques that are critical for developing materials for battery technologies. Participants also visited commercial renewable energy facilities to help them connect discovery-based research with industry and broader societal considerations. The workshop content and structure ensured that participants experienced the interrelatedness of the fields and understood the importance of collaborative research to yield scientific advances with real-world applications. An external team evaluated the workshop and participants’ perceptions of their experiences. While our research context was energy storage, the workshop goals and outcomes are applicable to other contexts. Interdisciplinary, experiential workshops are a key avenue to broadening participation in science and research, and the ideas presented here can be readily modified for other scientific contexts and/or incorporated as broader impact activities.

25 ENERGY STORAGE↗

DOE OSTI2018

Dynamic Workflows for Routine Materials Discovery in Surface Science

The rising application of informatics and data science tools for studying inorganic crystals and small molecules has revolutionized approaches to materials discovery and driven the development of accurate machine learning structure/property relationships. In this paper, we discuss how informatics tools can accelerate research, and we present various combinations of workflows, databases, and surrogate models in the literature. This paradigm has been slower to infiltrate the catalysis community due to larger configuration spaces, difficulty in describing necessary calculations, and thermodynamic/kinetic quantities that require many interdependent calculations. We present our own informatics tool that uses dynamic dependency graphs to share, organize, and schedule calculations to enable new, flexible research workflows in surface science. This approach is illustrated for the large-scale screening of intermetallic surfaces for electrochemical catalyst activity. Similar approaches will be important to bring the benefits of informatics and data science to surface science research. Lastly, we provide our perspective on when to use these tools and considerations when creating them.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Aspen Global Change Institute: 25 Years of Interdisciplinary Global Change Science

Global environmental changes such as climate change result from the interaction of human and natural systems. Research to understand these changes and options for addressing them requires the physical, environmental, and social sciences, as well as engineering and other applied fields. In this essay, we describe how the Aspen Global Change Institute (AGCI) has provided leadership in global change science over the past 25 years—in particular how it has contributed to the integration of the natural and social sciences needed to research the drivers of change, Earth system response, natural and human system impacts, and options for risk management. We illustrate the ways the history of AGCI has been intertwined with the evolution of global change science as it has become an increasingly interdisciplinary endeavor.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Science & Technology Review July/August 2016

At Lawrence Livermore National Laboratory, we focus on science and technology research to ensure our nation’s security. We also apply that expertise to solve other important national problems in energy, bioscience, and the environment. Science & Technology Review is published eight times a year to communicate, to a broad audience, the Laboratory’s scientific and technological accomplishments in fulfilling its primary missions. The publication’s goal is to help readers understand these accomplishments and appreciate their value to the individual citizen, the nation, and the world. In this issue for the months of July and August 2016, there are two features: one on Science and Technology in Support of Nuclear Nonproliferation, and another on Seeking Out Hidden Radioactive Materials. Then there are highlights are three research projects--on optics, plasma science, and the nature of neutrinos--along with a news section and patents and awards.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2016

Biological and Environmental Research Exascale Requirements Review. An Office of Science review sponsored jointly by Advanced Scientific Computing Research and Biological and Environmental Research, March 28-31, 2016, Rockville, Maryland

Understanding the fundamentals of genomic systems or the processes governing impactful weather patterns are examples of the types of simulation and modeling performed on the most advanced computing resources in America. High-performance computing and computational science together provide a necessary platform for the mission science conducted by the Biological and Environmental Research (BER) office at the U.S. Department of Energy (DOE). This report reviews BER’s computing needs and their importance for solving some of the toughest problems in BER’s portfolio. BER’s impact on science has been transformative. Mapping the human genome, including the U.S.-supported international Human Genome Project that DOE began in 1987, initiated the era of modern biotechnology and genomics-based systems biology. And since the 1950s, BER has been a core contributor to atmospheric, environmental, and climate science research, beginning with atmospheric circulation studies that were the forerunners of modern Earth system models (ESMs) and by pioneering the implementation of climate codes onto high-performance computers. See http://exascaleage.org/ber/ for more information.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

ARM Aerosol Measurement Science Group Strategic Planning Workshop 2017

The Aerosol Measurement Science Group (AMSG) was tasked with evaluating the status of the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) Climate Research Facility’s existing aerosol instrumentation, measurement strategies, and data products in the context of ARM and Atmospheric System Research (ASR) science directions and the current and future needs of ARM data users. A workshop comprising the AMSG members and external experts in aerosol measurements was convened in February 2017 to delineate specific measurements and efforts in data product development that would align the ARM aerosol program investments well with the needs of the scientific community. Topics of discussion in the workshop included priority measurements and instrumentation to be deployed at the range of ARM sites, physical system configurations that impact the character of observables and quality of observations, calibration strategies, overarching deployment strategies for aerosol observing systems (AOS), and communication about and accessibility of data. This report provides an account of workshop discussions and prioritized recommendations for ARM supported activities that will bring measurements to quality and science-ready data products relevant to the ASR and larger science community.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

SMART Mobility. Mobility Decision Science Capstone Report

The U.S. Department of Energy’s Systems and Modeling for Accelerated Research in Transportation (SMART) Mobility Consortium is a multiyear, multi-laboratory collaborative, managed by the Energy Efficient Mobility Systems Program of the Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office, dedicated to further understanding the energy implications and opportunities of advanced mobility technologies and services. The first three-year research phase of SMART Mobility occurred from 2017 through 2019, and included five research pillars: Connected and Automated Vehicles, Mobility Decision Science, Multi-Modal Freight, Urban Science, and Advanced Fueling Infrastructure. A sixth research thrust integrated aspects of all five pillars to develop a SMART Mobility Modeling Workflow to evaluate new transportation technologies and services at scale. This report summarizes the work of the Mobility Decision Science Pillar. The Mobility Decision Science Pillar sought to fill gaps in existing knowledge about the human role in the mobility system including travel decision-making and technology adoption in the context of future mobility. The objective was to study how underlying preferences, needs, and contextual factors might constrain or hasten future transportation system scenarios. For information about the other Pillars and about the SMART Mobility Modeling Workflow, please refer to the relevant pillar’s Capstone Report.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Manufacturing Science

The Manufacturing Science area of leadership spans the application of fundamental science research and development activities to understand the critical steps in manufacturing processes for the purposes of control and optimization. Although manufacturing is an applied area of research, fundamental science underpins our knowledge of both traditional and transformational manufacturing processes. For example, casting, welding, and many modern additive manufacturing processes that see wide use are broadly classified as solidification processes, with material transitioning from liquid to solid phases upon cooling from higher temperature. However, our understanding of the detailed physics involved in such processes is incomplete, and solidification remains a grand challenge for materials science. To enable adoption of transformative fabrication processes or to accelerate development of traditional ones, it is necessary to develop a detailed mechanistic understanding spanning multiple scales, starting with atomic building blocks (defects, interfaces, composition) and extending all the way up to macroscale performance in moderate and/or extreme environments.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Science & Technology Review: Climate Change Comes into Focus

At Lawrence Livermore National Laboratory, we focus on science and technology research to ensure our nation’s security. We also apply that expertise to solve other important national problems in energy, bioscience, and the environment. Science & Technology Review is published eight times a year to communicate, to a broad audience, the Laboratory’s scientific and technological accomplishments in fulfilling its primary missions. The publication’s goal is to help readers understand these accomplishments and appreciate their value to the individual citizen, the nation, and the world. The cover image shows a simulation run on the Department of Energy’s (DOE’s) state-of-the-science Energy Exascale Earth Systems Model (E3SM), which leverages DOE’s advanced supercomputers for climate and earth science research. As the article beginning on p. 4 describes, the newly released version 2 will be used to simulate aspects of Earth’s variability at weather-scale resolution and investigate decadal changes in climate that will critically impact the United States in coming years.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Quantum Computing for Biomedical Computational and Data Sciences: A Joint DOE-NIH Roundtable

The overlap of quantum computing and biomedical research, while less explored, presents significant near-term opportunities. The Department of Energy (DOE) and the National Institutes of Health (NIH) are interested in exploiting the DOE community’s capabilities and expertise in quantum computing to potentially advance biomedical research, targeting fundamental studies of biological and molecular structures, understanding of human health as well as mental and physical disorders and diseases, and deriving insights from clinical data. NIH’s approach to quantum computing is guided by its Strategic Plan for Data Science, emphasizing the importance of findable, accessible, interoperable, and reusable (FAIR) data assets, security and privacy of data, and efficient computing and storage. DOE’s Office of Science (SC), and more specifically the Advanced Scientific Computing Research (ASCR) program, supports quantum information science (QIS) research, contributing to a unique portfolio of quantum computing and communications expertise. This roundtable was assembled to consider the opportunities and challenges in the near-, medium-, and long-term at the intersection of quantum computing, data science, and biomedical research and how these could be addressed through inter-agency collaboration and multi-disciplinary partnerships.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Energy Materials Chemistry Integrating Theory, Experiment and Data Science (Final Report)

The Energy Materials Chemistry Integrating Theory, Experiment and Data Science (EM-CITED) project is a multidisciplinary research effort focused on accelerating discovery of scientific knowledge via incorporation of data science and artificial intelligence in materials chemistry research. The project aims to advance materials chemistry-aware data science to unify theory and experiment knowledge streams. The work resulted in foundational AI frameworks for materials chemistry – Deep Reasoning Networks (DRNets), Hierarchical Correlation Learning for Multi-property Prediction (H-CLMP), and Material-to-Spectrum (Mat2Spec) prediction – as well as a host of strategies for accelerated scientific discoveries through principled incorporation of data science in computational and experimental research.

36 MATERIALS SCIENCE↗

DOE OSTI2024

OES-Environmental 2024 State of the Science Report: Environmental Effects of Marine Renewable Energy Development Around the World

This report summarizes the state of the science of environmental effects of marine renewable energy (MRE) and serves as an update and a complement to the 2020 State of the Science report. The 2024 State of the Science report was produced by the Ocean Energy Systems (OES)-Environmental initiative, under the International Energy Agency’s OES collaboration. Under OES-Environmental, 16 countries have collaborated to evaluate the “state of the science” of potential environmental effects of MRE development and to understand how they may affect consenting/permitting (hereafter consenting) of MRE devices. This report has brought together the most up-to-date information on potential environmental effects of MRE development, using information that is publicly available as well as from expert inputs. The OES-Environmental analysts from the 16 participating countries helped to scope the entirety of the report and provided valuable contributions to all chapters. The input from these contributors and reviewers has resulted in the most complete compendium of research and monitoring findings possible. This report encompasses an introduction and look ahead, as well as nine chapters that provide details of research and monitoring findings around the world on environmental effects of MRE.

16 TIDAL AND WAVE POWER↗

DOE OSTI2019

SMART Cables for Observing the Global Ocean: Science and Implementation

The ocean is key to understanding societal threats including climate change, sea level rise, ocean warming, tsunamis, and earthquakes. Because the ocean is difficult and costly to monitor, we lack fundamental data needed to adequately model, understand, and address these threats. One solution is to integrate sensors into future undersea telecommunications cables. This is the mission of the SMART subsea cables initiative (Science Monitoring And Reliable Telecommunications). SMART sensors would “piggyback” on the power and communications infrastructure of a million kilometers of undersea fiber optic cable and thousands of repeaters, creating the potential for seafloor-based global ocean observing at a modest incremental cost. Initial sensors would measure temperature, pressure, and seismic acceleration. The resulting data would address two critical scientific and societal issues: the long-term need for sustained climate-quality data from the under-sampled ocean (e.g., deep ocean temperature, sea level, and circulation), and the near-term need for improvements to global tsunami warning networks. A Joint Task Force (JTF) led by three UN agencies (ITU/WMO/UNESCO-IOC) is working to bring this initiative to fruition. This paper explores the ocean science and early warning improvements available from SMART cable data, and the societal, technological, and financial elements of realizing such a global network. Simulations show that deep ocean temperature and pressure measurements can improve estimates of ocean circulation and heat content, and cable-based pressure and seismic-acceleration sensors can improve tsunami warning times and earthquake parameters. The technology of integrating these sensors into fiber optic cables is discussed, addressing sea and land-based elements plus delivery of real-time open data products to end users. The science and business case for SMART cables is evaluated. SMART cables have been endorsed by major ocean science organizations, and JTF is working with cable suppliers and sponsors, multilateral development banks and end users to incorporate SMART capabilities into future cable projects. By investing now, we can build up a global ocean network of long-lived SMART cable sensors, creating a transformative addition to the Global Ocean Observing System.

54 ENVIRONMENTAL SCIENCES↗