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DOE OSTI2018

5,000 Robots Merge to Map the Universe in 3-D

How do you create the largest 3-D map of the universe? It’s as easy as teaching 5,000 robots how to “dance.” DESI, the Dark Energy Spectroscopic Instrument, is an experiment that will target millions of distant galaxies by automatically swiveling fiber-optic positioners (the robots) to point at them and gather their light. Scientists working at Berkeley Lab are assembling this array of robots and their related electronics – together representing into a series of 10 wedge-shaped petals that will be fitted together to form a circular focal plane. The focal plane will be mounted near the top of the Mayall Telescope at Kitt Peak National Observatory near Tucson, Arizona. This 3-minute video features interviews with two Berkeley Lab scientists: Joseph Silber, Focal Plane Lead Engineer, DESI Claire Poppett, Lead Fiber Scientist for DESI Video Credit: Marilyn Chung/Berkeley Lab

3-D MAP↗

DOE OSTI2021

Alvin Tollestrup (1924-2020): A Life in Science

Alvin Tollestrup was a physicist and engineer of uncommon insight, intuition, and ingenuity who was revered in life for his essential leadership in the development of superconducting magnets for high-energy accelerators. He exhibited a matchless mastery of what he called freshman physics — though his mastery hardly ended there — and an uncanny gift for joining careful measurements with transparent calculations to reveal the essence of a subject. To watch Alvin at work was to learn how a true scientist formulates and solves a problem. He had other gifts: a nose for significant problems in both science and technology, the ability to draw talented people to an important cause, and a mentor's instinct for spotting gifted junior colleagues and helping them to mature as engineers and scientists. He was also good company! Alvin brought his keen vision about what constitutes important science, along with powerful ambition for the institution and for fundamental science, to considerat ions about Fermilab's future. His questions were uniformly probing, his opinions unfailingly interesting, and his appetite for work consistently inspiring. Among Alvin's many contributions to experimental particle physics — in a career that spanned seven decades — the rich achievements of the Collider Detector at Fermilab Collaboration, of which he was a founder and an enduring leader, stand out. The discovery of the top quark in 1995 earned worldwide acclaim. He reaped individual accolades as well, including election to the National Academy of Sciences. The National Medal of Technology, conferred in 1989, recognized Alvin’s leading role in developing superconducting magnets for Fermilab's Tevatron. Universities Research Association created the Tollestrup Award for Postdoctoral Research, commemorating Alvin's avuncular support for young scientists. This volume celebrates Alvin Tollestrup’s career and the rich, fulfilling life he led beyond the laboratory. Contributions from colleagues and family illuminate many facets of this remarka! ble figure. May old friends savor the memory of the Alvin they knew, while discovering less-familiar parts of his history; and may readers who did not have the opportunity to know Alvin firsthand find inspiration in his exemplary life in science.

Palmer, Mark↗

DOE OSTI2022

Lake Arrowhead Microbial Genomics Conference

The Lake Arrowhead Microbial Genomics Conference (formerly the E. coli and Small Genomes Conference, and the Microbial Genomes Conference) was held September 11-15, 2022, at the UCLA Conference Center at Lake Arrowhead, California. This conference is part of a yearly meeting initiated in 1991 to bring together genome sequencers, bioinformatics specialists, biologists, and geneticists, to forge interactions that would result in meaningful functional genomics. The goal of the meeting was to translate the influx of new genome sequencing information into useful biological studies. The Lake Arrowhead 2022 meeting had a major focus on microbial communities, the human microbiome, pathogens, phage therapy, bioinformatic methods of analysis, bioenergenics, and environmental microbiology. The field of genomics has reached the point where deriving the sequence of an organism’s entire genome is now seen as a beginning rather than an endpoint. Moreover, understanding the sequences of whole communities, and particularly those that make up different microbiomes, is now a central point of the field. The 2022 meeting covered microorganisms for which extensive analyses exist, and those for which new biological and technical strategies are being developed. The focus on biodiversity, the human microbiome, pathogenic organisms and methods of countering them, and bioenergetics added special significance to this meeting. This meeting was designed to have a mix of 36 invited presentations and poster sessions with more than 80 posters, and had 147 participants. This meeting has become established as a major annual microbial genomics conference during the last 29 years and has assured status and quality. It offers a major opportunity for young investigators and students to attend, present posters, and give talks. In fact, 50% of the invited speakers were early career stage scientists. An important impact of the conference was the forging of new collaborations between scientists and particularly young scientists with the array of multidisciplinary researchers at the meeting.

Miller, Jeffrey H.↗

DOE OSTI2017

Sustainability Index for Comparison of Environmental Remediation Technologies - 17492

Site remediation is a multi-decade process that incorporations planning from a variety of parties including stakeholders, regulators, scientists and engineers, and community members. When Best Management Practices are integrated during remediation action at sites, there are significant improvements to a variety of metrics including economic, environmental, and societal factors. Green and sustainable remediation tools are Best Management Practices that are a valuable means to reduce or remove environmental footprints after remedial action at sites. Applying the analysis to future feasibility studies, EM takes the next steps towards being a leader in global sustainability. The sustainability index is a quantitative test in response to a recent study published by scientists at the Hanford Site detailing an exit strategy for pump and treat remediation technologies in an effort to move away from active remediation in favor of passive techniques. The sustainability index attempts to quantify the relative sustainability of active and passive remediation strategies by examining a variety of metrics and perspectives from those involved in the decision-making process. Analysis compared 10 metrics encompassing environmental, social, and economic aspects of sustainability for the two types of remediation techniques. Perspectives and values of the stakeholders, regulators, scientists and engineers, and community members involved the decision-making process were also incorporated in this tool. Data were evaluated from active and passive remediation technologies at two locations (Richland, Washington and Mound, Ohio). Data suggest passive remediation technologies performed better in terms of sustainability performance than active technologies. Switching from active remediation to passive remediation techniques has the following impacts: aids in the conservation of local ecosystems, reduces community impacts and improves the community perception of the cleanup, lowers the lifecycle cost of the project, and contributes positively to global sustainability by using less energy and raw materials. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Assessing Effects of Climate Change on Legacy Waste at the Enewetak Atoll

The Republic of the Marshall Islands (RMI) is in the central Pacific Ocean ~4,500 km west of Hawaii. The Enewetak Atoll, located in the northwest part of the RMI, was the site for 43 nuclear weapon tests between 1948 and 1958. Fallout and deposition from the tests contaminated the island surfaces, lagoon waters and sediment, and nearby ocean waters at the atoll. In the 1970s, a cleanup effort collected radioactive waste and placed it in the Cactus Crater on Runit Island (also called the Runit Dome). In December 2021, Congress directed the U.S. Department of Energy to study the impacts of climate change on the Runit Dome nuclear waste disposal site. Pacific Northwest National Laboratory (PNNL) assembled a multidisciplinary team of climate scientists, ocean modelers, environmental scientists, and health physicists to assess the likely effects of remaining radionuclides at the Enewetak Atoll. PNNL’s approach focused on effects of tropical cyclones that were postulated to mobilize and transport contaminated lagoon sediments and result in human and biota exposure. PNNL’s study estimated (1) the radionuclide source term, (2) the effects of climate change on severe storms, (3) mobilization and transport of radionuclides, and (4) radiation dose to humans and biota. Radionuclides in the lagoon and/or ocean waters of the Enewetak Atoll were characterized by the U.S. Atomic Energy Commission (AEC) in 1972, Woods Hole Oceanographic Institution in 2015, and Lawrence Livermore National Laboratory in 2018. The RMI Nationwide Radiological Study was conducted in the early 1990s for radionuclides remaining in island soils. The 1972 AEC survey remains the most comprehensive source of radionuclide data on lagoon sediments. Climate change modeling at a regional scale in the central Pacific Ocean is limited. PNNL climate scientists simulated severe historical storms postulated to occur both in a recent climate (2015) and in the future (2090) using the Advanced Research Weather Research and Forecasting (WRF-ARW) model, employing a pseudo-global-warming technique. A postulated complete, future failure of the Runit Dome was also considered. PNNL developed a high-resolution regional ocean hydrodynamics model covering the entire RMI extended economic zone using the Finite Volume Coastal Ocean Model (FVCOM). The FVCOM model was run using global reanalysis data for current climate and WRF-ARW simulation for the future climate. PNNL also developed a radionuclide fate and transport model using the FVCOM Integrated Compartment Model (FVCOM-ICM) to simulate the current and future mobilization and transport of radionuclides sorbed to lagoon sediments and the exchange of radionuclides between the water and sediment. FVCOM-ICM-predicted radionuclide concentrations were then used to estimate radiation dose to humans and biota at all islands of the Enewetak Atoll. Under current climate conditions, annual radiation exposures for the southern islands including Enewetak (Fred) and Medren (Elmer) were below the current U.S. standards. Radiation doses were somewhat elevated starting at Runit Island northward and westward to Enjebi Island (Janet). The islands in the northwest quadrant, particularly Bokoluo (Alice) and Bokombako (Belle), remain relatively contaminated. The islands in the southwestern quadrant have low contamination. The highest contribution to radiation doses comes from consumption of locally grown foods. Two radionuclides, 90Sr and 137Cs, contributed the greatest fraction for most terrestrial foods. In current climate conditions, the storms temporarily increased radionuclide concentrations in the lagoon waters, increasing the radiation dose slightly. In future conditions, doses are expected to be smaller, primarily because of the radioactive decay of the shorter-lived radioisotopes of 90Sr and 137Cs. This could make all islands in the far northwest of the atoll – except Bokombako (Belle) and perhaps Bokoluo (Alice) – suitable for residency. For the f

Prasad, Rajiv↗

DOE OSTI2019

Scientific discovery in a model-centric framework: Reproducibility, innovation, and epistemic diversity

Consistent confirmations obtained independently of each other lend credibility to a scientific result. We refer to results satisfying this consistency as reproducible and assume that reproducibility is a desirable property of scientific discovery. Yet seemingly science also progresses despite irreproducible results, indicating that the relationship between reproducibility and other desirable properties of scientific discovery is not well understood. These properties include early discovery of truth, persistence on truth once it is discovered, and time spent on truth in a long-term scientific inquiry. We build a mathematical model of scientific discovery that presents a viable framework to study its desirable properties including reproducibility. In this framework, we assume that scientists adopt a model-centric approach to discover the true model generating data in a stochastic process of scientific discovery. We analyze the properties of this process using Markov chain theory, Monte Carlo methods, and agent-based modeling. We show that the scientific process may not converge to truth even if scientific results are reproducible and that irreproducible results do not necessarily imply untrue results. The proportion of different research strategies represented in the scientific population, scientists’ choice of methodology, the complexity of truth, and the strength of signal contribute to this counter-intuitive finding. Important insights include that innovative research speeds up the discovery of scientific truth by facilitating the exploration of model space and epistemic diversity optimizes across desirable properties of scientific discovery.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2016

Misconceptions of Synthetic Biology: Lessons from an Interdisciplinary Summer School

In 2014, an international group of scholars from various fields analysed the "societal dimensions" of synthetic biology in an interdisciplinary summer school. Here, we report and discuss the biologists' observations on the general perception of synthetic biology by non-biologists who took part in this event. Most attendees mainly associated synthetic biology with contributions from the best-known public figures of the field, rarely mentioning other scientists. Media extrapolations of those contributions appeared to have created unrealistic expectations and irrelevant fears that were widely disconnected from the current research in synthetic biology. Another observation was that when debating developments in synthetic biology, semantics strongly mattered: depending on the terms used to present an application of synthetic biology, attendees reacted in radically different ways. For example, using the term "GMOs" (genetically modified organisms) rather than the term "genetic engineering" led to very different reactions. Stimulating debates also happened with participants having unanticipated points of view, for instance biocentrist ethicists who argued that engineered microbes should not be used for human purposes. Another communication challenge emerged from the connotations and inaccuracies surrounding the word "life", which impaired constructive debates, thus leading to misconceptions about the abilities of scientists to engineer or even create living organisms. Finally, it appeared that synthetic biologists tend to overestimate the knowledge of non-biologists, further affecting communication. The motivation and ability of synthetic biologists to communicate their work outside their research field needs to be fostered, notably towards policymakers who need a more accurate and technical understanding of the field to make informed decisions. Interdisciplinary events gathering scholars working in and around synthetic biology are an effective tool in addressing those issues.

synthetic biology↗

DOE OSTI2019

A moment with Anne Schukraft

Meet Anne Schukraft, a neutrino scientist at Fermilab. Schukraft is a member of the Short-Baseline Near Detector experiment, which will investigate ghostly particles called neutrinos. SBND will also help the lab prepare for the international Deep Underground Neutrino Experiment (http://fnal.gov/dune), hosted by Fermilab. In her spare time, Schukraft likes to swim and cycle. She appreciates Fermilab's collaborative atmosphere and believes it creates a positive environment for current and future generations of scientists. For even more information about neutrinos, visit All Things Neutrino: http://neutrinos.fnal.gov/

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Advice for emerging researchers on research program development: A personal case study

Yearly, hundreds of new scientists and engineers start their independent research programs at universities, government laboratories or other institutions. Every individual embarks on this pathway with some idea about what research directions they wish to undertake, but often, with little insight into how their research career may evolve over time. Additionally, there are relatively few descriptions of how the research programs of other scientists and engineers have developed over time. In most cases where such overviews are available, they are written towards the end of a researcher's career, at a point far from the early development of the program. In this work, I provide my personal thoughts and observations on the development and evolution of the first 16 years of my research program as a case study. This overview does not intend to suggest this particular case as an exemplar, but rather, provides a single example of how one program evolved. In the course of the description, I try to identify general observations and suggestions that might aid a new researcher in the chemical sciences or engineering in the development of their research program. Specifically, the focus is on a program where the newly independent investigator has significant autonomy to select research topics of her/his choice (e.g., many universities, some government or corporate labs), although it is recognized that in many organizations, a researcher must fit into and adapt to the specific needs of the host institution. A particular aspect of my research program is that it blends research on (1) materials chemistry, (2) catalysis and reaction engineering, and (3) separations. As such, I will draw from specific examples of my own work in these fields as part of the discussion. However, the reader should note that this perspective is not a traditional overview of the full breadth of the title research topic, although my group has written such reviews and perspectives on a variety of the subjects covered here.1-6 Instead, here I discuss how my program evolved in stages, including (1) the search for a position, (2) launching your laboratory, (3) development of research themes and finishing with (4) a summary of advice for researchers starting their independent laboratories.

36 MATERIALS SCIENCE↗

DOE OSTI2016

A Science Data Gateway for Environmental Management

Science data gateways are effective in providing complex science data collections to the world-wide user Q1 communities. In this paper we describe a gateway for the Advanced Simulation Capability for Environmental Management (ASCEM) framework. Built on top of established web service technologies, the ASCEM data gateway is specifically designed for environmental modeling applications. Its key distinguishing feature sinclude (1) handling of complex spatiotemporal data, (2) offering a variety of selective data access mechanisms, (3) providing state-of-the-art plotting and visualization of spatiotemporal data records, and (4) integrating seamlessly with a distributed workflow system using a RESTful interface. ASCEM projectscientists have been using this data gateway since 2011.

ASCEM, Akuna, Database Management↗

DOE OSTI2017

Bringing research findings to the real world is an essential and rewarding experience

The pending changes in the U.S. presidential administration and Congress threaten the ongoing progress being made in lowering U.S. greenhouse gas (GHG) emissions. Yet the need for reducing emissions and directly addressing the energy-climate crisis has never been greater. The energy-climate crisis is defined as the situation created by reliance on fossil fuels for 80% of global energy supply, the combustion of which releases CO 2 , the main greenhouse gas causing global warming. Instead of allowing the U.S. national political situation to be a distraction, scientists, engineers, and policy experts need to push even harder to turn research findings into practical applications so those findings can contribute to actually reducing emissions. In addition, scientists and engineers need to communicate research results to lawmakers and the public to reinforce the urgency of directly addressing the energy-climate crisis. Without giving away still-developing conclusions of the ongoing project, this paper describes that facilitating practical application of research results can be a very rewarding and satisfying experience.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

PB-AM: An open-source, fully analytical linear poisson-boltzmann solver

Here, we present the open source distributed software package Poisson-Boltzmann Analytical Method (PB-AM), a fully analytical solution to the linearized PB equation, for molecules represented as non-overlapping spherical cavities. The PB-AM software package includes the generation of outputs files appropriate for visualization using visual molecular dynamics, a Brownian dynamics scheme that uses periodic boundary conditions to simulate dynamics, the ability to specify docking criteria, and offers two different kinetics schemes to evaluate biomolecular association rate constants. Given that PB-AM defines mutual polarization completely and accurately, it can be refactored as a many-body expansion to explore 2- and 3-body polarization. Additionally, the software has been integrated into the Adaptive Poisson-Boltzmann Solver (APBS) software package to make it more accessible to a larger group of scientists, educators, and students that are more familiar with the APBS framework.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

RNA target highlights in CASP15 : Evaluation of predicted models by structure providers

Abstract The first RNA category of the Critical Assessment of Techniques for Structure Prediction competition was only made possible because of the scientists who provided experimental structures to challenge the predictors. In this article, these scientists offer a unique and valuable analysis of both the successes and areas for improvement in the predicted models. All 10 RNA‐only targets yielded predictions topologically similar to experimentally determined structures. For one target, experimentalists were able to phase their x‐ray diffraction data by molecular replacement, showing a potential application of structure predictions for RNA structural biologists. Recommended areas for improvement include: enhancing the accuracy in local interaction predictions and increased consideration of the experimental conditions such as multimerization, structure determination method, and time along folding pathways. The prediction of RNA–protein complexes remains the most significant challenge. Finally, given the intrinsic flexibility of many RNAs, we propose the consideration of ensemble models.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

John Grant and the multifaceted nature of true professionalism: Personal perspective

Consideration of the elements that contribute to professional and scientific impact is relevant in a volume honoring John Grant for two reasons. First, John has contributed in many ways to both advancing the methodology and the practical application of surface-analytical tools to understanding surfaces and interfaces of technological importance. The second reason is a little more complex. In an era when there is an effort to quantify contributions in various ways (e.g., citations, H-index, number of publications) and when social media seems, at least anecdotally, to lead a younger generation of scientists to be less involved in traditional professional activities, it is appropriate to examine the nature of the activities that make a lasting contribution to the advancement of science and technology and the professional community that makes progress possible. The multifaceted nature of John’s professional activities provides an appropriate background for exploring the nature of professionalism. With no reservations one can say that the foundation of professionalism is rooted in a scientist’s expertise in some area of research or practice. This expertise might be measured in numerous ways depending upon the field and could include numbers of publications, citations, patents, problems solved, research support obtained, or students produced. These “products” may or may not be readily visible to the community at large. Chuck Wagner – a pioneer in XPS, developer of an empirical set of XPS sensitivity factors and the modified Auger-parameter plot, and winner of the AVS Nerken Award in 1989 – observed that he could not publish or talk about 90% of the work he had done when working for Shell Oil. However, based on XPS capability developments that he could publish, he had a major impact on the development and application of XPS. To some degree John Grant’s research fits this model as well. Much of his early work at the Air Force Materials Research Laboratory was directed at solving materials problems and this important and often ground-breaking work was not published. However, a great deal of creativity and development was required to enable surface-sensitive tools such as AES and XPS to become useful for solving critical problems, and this work could be published.

Baer, Donald R.↗

DOE OSTI2018

In Situ Analysis and Visualization of Fusion Simulations: Lessons Learned

The trends in high performance computing, where far more data can be computed that can ever be stored, have made in situ techniques an important area of research and development. Simulation campaigns, where domain scientists work with computer scientists to run a simulation and perform in situ analysis and visualization are important, and complex undertakings. In this paper we report our experiences performing in situ analysis and visualization on two campaigns. The two campaigns were related, but had important differences in terms of the codes that were used, the types of analysis and visualization required, and the visualization tools used. Further, we report the lessons learned from each campaign.

Kim, Mark B.↗

DOE OSTI2014

Beyond relationships between homogeneous and heterogeneous catalysis

Scientists who regard catalysis as a coherent field have been striving for decades to articulate the fundamental unifying principles. But because these principles seem to be broader than chemistry, chemical engineering, and materials science combined, catalytic scientists commonly interact within the sub-domains of homogeneous, heterogeneous, and bio-catalysis, and increasingly within even narrower domains such as organocatalysis, phase-transfer catalysis, acid-base catalysis, zeolite catalysis, etc. Attempts to unify catalysis have motivated researchers to find relationships between homogeneous and heterogeneous catalysis and to mimic enzymes. These themes have inspired vibrant international meetings and workshops, and we have benefited from the idea exchanges and have some thoughts about a path forward.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Coordinative Entities: Forms of Organizing in Data Intensive Science

Scientific collaboration is a long-standing subject of CSCW scholarship that typically focuses on the development and use of computing systems to facilitate research. The research presented in this article investigates the sociality of science by identifying and describing particular, common forms of organizing that researchers in four different scientific realms employ to conduct work in both local contexts and as part of distributed, global projects. This paper introduces five prototypical forms of organizing we categorize as coordinative entities: the Principal Group, Intermittent Exchange, Sustained Aggregation, Federation, and Facility Organization. Coordinative entities as a categorization help specify, articulate, compare, and trace overlapping and evolving arrangements scientists use to facilitate data intensive research. We use this typology to unpack complexities of data intensive scientific collaboration in four cases, showing how scientists invoke different coordinative entities across three types of research activities: data collection, processing, and analysis. Finally, our contribution scrutinizes the sociality of scientific work to illustrate how these actors engage in relational work within and among diverse, dispersed forms of organizing across project, funding, and disciplinary boundaries.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2020

Advancing Fusion with Machine Learning Research Needs Workshop Report

Abstract Machine learning and artificial intelligence (ML/AI) methods have been used successfully in recent years to solve problems in many areas, including image recognition, unsupervised and supervised classification, game-playing, system identification and prediction, and autonomous vehicle control. Data-driven machine learning methods have also been applied to fusion energy research for over 2 decades, including significant advances in the areas of disruption prediction, surrogate model generation, and experimental planning. The advent of powerful and dedicated computers specialized for large-scale parallel computation, as well as advances in statistical inference algorithms, have greatly enhanced the capabilities of these computational approaches to extract scientific knowledge and bridge gaps between theoretical models and practical implementations. Large-scale commercial success of various ML/AI applications in recent years, including robotics, industrial processes, online image recognition, financial system prediction, and autonomous vehicles, have further demonstrated the potential for data-driven methods to produce dramatic transformations in many fields. These advances, along with the urgency of need to bridge key gaps in knowledge for design and operation of reactors such as ITER, have driven planned expansion of efforts in ML/AI within the US government and around the world. The Department of Energy (DOE) Office of Science programs in Fusion Energy Sciences (FES) and Advanced Scientific Computing Research (ASCR) have organized several activities to identify best strategies and approaches for applying ML/AI methods to fusion energy research. This paper describes the results of a joint FES/ASCR DOE-sponsored Research Needs Workshop on Advancing Fusion with Machine Learning, held April 30–May 2, 2019, in Gaithersburg, MD (full report available at https://science.osti.gov/-/media/fes/pdf/workshop-reports/FES_ASCR_Machine_Learning_Report.pdf ). The workshop drew on broad representation from both FES and ASCR scientific communities, and identified seven Priority Research Opportunities (PRO’s) with high potential for advancing fusion energy. In addition to the PRO topics themselves, the workshop identified research guidelines to maximize the effectiveness of ML/AI methods in fusion energy science, which include focusing on uncertainty quantification, methods for quantifying regions of validity of models and algorithms, and applying highly integrated teams of ML/AI mathematicians, computer scientists, and fusion energy scientists with domain expertise in the relevant areas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗