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DOE OSTI2021

Viral Inhibitors Derived from Macroalgae, Microalgae, and Cyanobacteria: A review of antiviral potential throughout pathogenesis

Viruses are abiotic obligate parasites utilizing complex mechanisms to hijack cellular machinery and reproduce, causing multiple harmful effects in the process. Viruses represent a growing global health concern; at the time of writing, COVID-19 has killed at least two million people around the world and devastated global economies. Lingering concern regarding the virus’ prevalence yet hampers return to normalcy. While catastrophic in and of itself, COVID-19 further heralds in a new era of human-disease interaction characterized by the emergence of novel viruses from natural sources with heretofore unseen frequency. Due to deforestation, population growth, and climate change, we are encountering more viruses that can infect larger groups of people with greater ease and increasingly severe outcomes. The devastation of COVID-19 and forecasts of future human/disease interactions call for a creative reconsideration of global response to infectious disease. There is an urgent need for accessible, cost-effective antiviral (AV) drugs that can be mass-produced and widely distributed to large populations. Development of AV drugs should be informed by a thorough understanding of viral structure and function as well as human biology. To maximize efficacy, minimize cost, and reduce development of drug-resistance, these drugs would ideally operate through a varied set of mechanisms at multiple stages throughout the course of infection. Due to their abundance and diversity, natural compounds are ideal for such comprehensive therapeutic interventions. Promising sources of such drugs are found throughout nature; especially remarkable are the algae, a polyphyletic grouping of phototrophs that produce diverse bioactive compounds. While not much literature has been published on the subject, studies have shown that these compounds exert antiviral effects at different stages of viral pathogenesis. In this review, we follow the course of viral infection in the human body and evaluate the AV effects of algae-derived compounds at each stage. Specifically, we examine the AV activities of algae-derived compounds at the entry of viruses into the body, transport through the body via the lymph and blood, infection of target cells, and immune response. We discuss what is known about algae-derived compounds that may interfere with the infection pathways of SARS-CoV-2; and review which algae are promising sources for AV agents or AV precursors that, with further investigation, may yield life-saving drugs due to their diversity of mechanisms and exceptional pharmaceutical potential.

Algae, antiviral, SARS-CoV-2, seaweed, cyanobacter↗

DOE OSTI2022

Past and future ocean warming

Changes in ocean heat content (OHC) provide a measure of ocean warming, with impacts on the Earth system. This Review synthesizes estimates of past and future OHC changes using observations and models. The top 2,000 m of the global ocean has significantly warmed since the 1950s, gaining 351 ± 59.8 ZJ (1 ZJ = 10 21 J) from 1958 to 2019. The rate of warming increased from <5 to ~10 ZJ yr –1 from the 1960s to the 2010s. Observed area-averaged warming is largest in the Atlantic Ocean and southern oceans at 1.42 ± 0.09 and 1.40 ± 0.09 × 109 J m –2 , respectively, for the upper 2,000 m over 1958–2019. These observed patterns of heat gains are dominated by heat redistribution. Observationally constrained projections suggest that historic ocean warming is irreversible this century, with net warming dependent on the emission scenario. By 2100, projected warming in the top 2,000 m is 2–6 times that observed so far, ranging from 1,030 [839–1,228] ZJ for a low-emission scenario to 1,874 [1,637–2,109] ZJ for a high-emission scenario. The Pacific is projected to be the largest heat reservoir owing to its size, but area-averaged warming remains strongest in the Atlantic and southern oceans. Ocean warming has extensive impacts that pose risks to marine ecosystems and society. Here, the projected changes necessitate a continuation and improvement of observations and models, along with better uncertainty estimation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Biomineralization: Integrating mechanism and evolutionary history

Calcium carbonate (CaCO 3 ) biomineralizing organisms have played major roles in the history of life and the global carbon cycle during the past 541 Ma. Both marine diversification and mass extinctions reflect physiological responses to environmental changes through time. An integrated understanding of carbonate biomineralization is necessary to illuminate this evolutionary record and to understand how modern organisms will respond to 21st century global change. Biomineralization evolved independently but convergently across phyla, suggesting a unity of mechanism that transcends biological differences. In this review, we combine CaCO 3 skeleton formation mechanisms with constraints from evolutionary history, omics, and a meta-analysis of isotopic data to develop a plausible model for CaCO 3 biomineralization applicable to all phyla. The model provides a framework for understanding the environmental sensitivity of marine calcifiers, past mass extinctions, and resilience in 21st century acidifying oceans. Thus, it frames questions about the past, present, and future of CaCO 3 biomineralizing organisms.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2021

2020 High Energy Physics Network Requirements Review (Final Report)

The Energy Sciences Network (ESnet) is the high-performance network user facility for the US Department of Energy (DOE) Office of Science (SC) and delivers highly reliable data transport capabilities optimized for the requirements of data-intensive science. In essence, ESnet is the circulatory system that enables the DOE science mission by connecting all of its laboratories and facilities in the United States and abroad. ESnet is funded and stewarded by the Advanced Scientific Computing Research (ASCR) program and managed and operated by the Scientific Networking Division at Lawrence Berkeley National Laboratory (LBNL). ESnet is widely regarded as a global leader in the research and education networking community. Throughout 2020,ESnet and the Office of High Energy Physics (HEP) of the DOE SC organized an ESnet requirements review of HEP-supported activities. Preparation for this event included identification of key stakeholders: program and facility management, research groups, technology providers, and a number of external observers. These individuals were asked to prepare formal case study documents about their relationship to the HEP program to build a complete understanding of the current, near-term, and long-term status, expectations, and processes that will support the science going forward. A series of pre-planning meetings better prepared case study authors for this task, along with guidance on how the review would proceed in a virtual fashion. ESnet and ASCR use requirements reviews to discuss and analyze current and planned science use cases and anticipated data output of a particular program, user facility, or project to inform ESnet’s strategic planning, including network operations, capacity upgrades, and other service investments. A requirements review comprehensively surveys major science stakeholders’ plans and processes in order to investigate data management requirements over the next 5–10 years.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

A critical review on the progress and challenges to a more sustainable, cost competitive synthesis of adipic acid

Adipic acid is a key organic diacid intermediate used in nylon manufacturing. It is primarily produced by an industrial process that can form nitrous oxide as a byproduct. Nitrous oxide has a 300-fold higher global warming potential than carbon dioxide, and an estimated 10% of its annual global emissions are a result of adipic acid production. These concerns have led to significant efforts for the development of nitrous oxide mitigation technologies as well as more environmentally friendly routes for adipic acid production. New processes include both advanced chemical and biotechnological routes. Here in this review, we discuss key recent developments in mitigation as well as new technologies. We also provide a critical look at the potential of new technologies to compete with the incumbent process and highlight key remaining technical challenges to the development of greener (environmentally sustainable) and cost competitive (commercially sustainable) processes for adipic acid manufacture.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2021

ARIES Network Requirements Review

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2024

Review of allanite: Properties, occurrence and mineral processing technologies

Allanite is commonly encountered as an accessory rare-earth silicate mineral in association with minerals such as garnet, biotite, and feldspar. It is distributed globally and occurs in igneous formations such as granites, pegmatites, and syenites, as well as in various metamorphic rocks such as schist, gneiss, and amphibolite. Moreover, it can be found in mineral veins formed through hydrothermal activity. While allanite has not yet been extensively utilized for the production of rare-earth elements, recent discoveries of high-grade rare-earth-rich allanite deposits in Wyoming, USA, highlight its economic potential. However, despite ongoing research on the mineralogy and processing of rare-earth minerals, allanite has not received widespread attention in mineral processing. To achieve economical extraction of rare-earth elements from allanite in the future, systematic studies on processing techniques (e.g., density separation, magnetic separation, flotation, leaching) are imperative to fully unlock the potential of allanite as a rare-earth element source. To pave the way for future investigation of allanite and address the unique processing challenges, this review article aims to comprehensively summarize previous studies, encompassing properties, occurrences, and processing technologies of allanite.

42 ENGINEERING↗

DOE OSTI2026

Trends and limits of CO 2 capture in solid and liquid sorbents at standard conditions

Carbon capture and storage (CCS) plays a critical role in achieving climate change mitigation targets, offering a pathway to decarbonize power generation, industrial processes, and heat production while addressing atmospheric CO 2 removal. While CCS technologies are technically advanced, the widespread adoption of 100 % CO 2 capture capacities such as 1 mol of CO 2 /mol of material and 1 g CO 2 /g storage (targeted by the DARPA, Defense Sciences Office, USA Govt.) has raised questions about the feasibility of achieving higher capture capacities. In the context of limiting global warming to 1.5°C, reaching 100 % CO 2 capture capacity is increasingly necessary, with residual emissions requiring complementary carbon dioxide removal (CDR) technologies. This review exclusively focuses on the CO 2 capture capacities of various sorbents under standard conditions, using different evaluation metrics. This study explores the performance of solid and liquid sorbents under standard conditions, analyzing factors including surface area, pore structure, solvent type, and functionalization to identify materials optimized for industrial-scale CCS applications. Emerging sorbents, including ILs, MOFs, COFs, POPs, DES, RCC, hybrid materials, and reactive sorbents, offer significant potential for enhanced selectivity and energy-efficient regeneration. Through a systematic assessment of gravimetric, volumetric, and molar capacities, the study provides insights into material efficiencies and trade-offs, offering guidance on optimizing sorbent selection for specific applications. The research advances understanding of scalable CCS technologies, contributing to global efforts to achieve net-zero emissions and address the pressing challenge of climate change.

Absorption↗

DOE OSTI2021

Reusable Catalysts for Hydroformylation‐Based Reactions

Abstract Catalytic hydroformylation is an important reaction, widely studied by academics and applied in the chemical industry, and it is a paradigmatic example of a chemical reaction that is aligned with most of the Green Chemistry principles. In the last years, the global requirement for more sustainable chemical processes has boosted the development of more active, selective, and reusable hydroformylation catalysts. In this review, we highlight the most recent advances regarding the creation and expansion of reusable catalysts for hydroformylation and sequential processes that use hydroformylation as central reaction. The most relevant strategies for immobilization of hydroformylation catalysts are discussed, along with a critical analysis of their application in synthesis, based on catalytic activity, selectivity, and reusability.

Rodrigues, Fábio M. S.↗

DOE OSTI2023

Vegetation browning: global drivers, impacts, and feedbacks

As global climate conditions continue to change, disturbance regimes and environmental drivers will continue to shift, impacting global vegetation dynamics. Following a period of vegetation greening, there has been a progressive increase in remotely sensed vegetation browning globally. Further, given the many societal benefits that forests provide, it is critical that we understand vegetation dynamic alterations. Here, we review associative drivers, impacts, and feedbacks, revealing the complexity of browning. Concomitant increases in browning include the weakening of ecosystem services and functions and alterations to vegetation structure and species composition as well as the development of potential positive climate change feedbacks. Also discussed are the current challenges in browning detection and understanding associated impacts and feedbacks. Finally, we outline recommended strategies.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Systematic Benchmarking of Climate Models: Methodologies, Applications, and New Directions

As climate models become increasingly complex, there is a growing need to comprehensively and systematically assess model performance with respect to observations. Given the increasing number and diversity of climate model simulations in use, the community has moved beyond simple model intercomparison and toward developing methods capable of benchmarking a large number of simulations against a suite of climate metrics. Here, we present a detailed review of evaluation and benchmarking methods and approaches developed in the last decade, focusing primarily on scientific implications for Coupled Model Intercomparison Project (CMIP) simulations and CMIP6 results that contributed to the Intergovernmental Panel on Climate Change (IPCC) Sixth Assessment Report (AR6). Based on this review, we explain the resulting contemporary philosophy of model benchmarking, and provide clear distinctions and definitions of the terms model verification, process validation, evaluation, and benchmarking. While significant progress has been made in model development based on systematic evaluation and benchmarking efforts, some climate system biases still remain. The development of open‐source community software packages has played a fundamental role in identifying areas of significant model improvement and bias reduction. We review the key features of several software packages that have been commonly used over the past decade to evaluate and benchmark global and regional climate models. Additionally, we discuss best practices for the selection of evaluation and benchmarking metrics and for interpreting the obtained results, the importance of selecting suitable sources of reference data and accurate uncertainty quantification.

Environmental sciences↗

DOE OSTI2022

The Promise of Emergent Nanobiotechnologies for In Vivo Applications and Implications for Safety and Security

Nanotechnology, the multi-disciplinary field based on the exploitation of the unique physicochemical properties of nanoparticles (NPs) and nanoscale materials, has opened a new realm of possibilities for biological research and biomedical applications. The development and deployment of mRNA-NP vaccines for COVID-19, for example, may revolutionize vaccines and therapeutics. However, regulatory and ethical frameworks that protect the health and safety of the global community and environment are lagging, particularly for nanotechnology geared towards biological applications (i.e., bio-nanotechnology). Considering this, the following review, while not comprehensive, attempts to illustrate the breadth and promise of bionanotechnology developments, and how they may present future safety and security challenges. Specifically, we address current advancements to streamline the development of engineered NPs for in vivo applications and provide discussion on nano-bio interactions, NP in vivo delivery, nano-enhancement of human performance, nanomedicine, and the impacts of NPs on human health and the environment.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Superconductivity and Local Inversion-Symmetry Breaking

Inversion and time reversal are essential symmetries for the structure of Cooper pairs in superconductors. The loss of one or both leads to modifications to this structure and can change the properties of the superconducting phases in profound ways. Superconductivity in materials lacking inversion symmetry, or noncentrosymmetric materials, has become an important topic. These materials show unusual magnetic and magnetoelectric properties and can host topological superconductivity. Recently, crystal structures with local, but not global, inversion-symmetry breaking have attracted attention. Here, superconductivity can exhibit phenomena not naively expected in centrosymmetric materials. In this review, we first introduce the concept of locally noncentrosymmetric crystals and different material realizations. We then discuss consequences of such local symmetry breaking on the normal state electronic structure and the classification of superconducting order parameters. Finally, we review the expected and, in parts, already observed phenomenology of unconventional superconductivity and possible topological superconducting phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Climate Change Science Review 2018 and Associated Social and Economic Impacts

Climate change and its impacts on average temperature, water supply, agriculture, coastal flooding, biodiversity, social and economic stability, human migration, and overall global stability is one of the leading threats emerging for humanity, and is likely to increase as a threat for decades to come. This report represents a snapshot of climate change data, information, and understanding, as of 2018, and can serve as a kind of benchmark for changes going forward in time. This report covers temperature change and heat effects, atmospheric and ocean circulation, freshwater supply changes, sea level rise and flooding, extreme climate events, oceanic deoxygenation, land degredation, social and economic changes, migration, and food. Data and information on all these issues represent a compelling body of knowledge supporting the scientific hypothesis describing climate change, and an important mile marker in our effort to track the unfolding nature of the problem. A slide presentation that summarizes the content of this report is in Appendix A and can serve as an executive summary for the report.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2023

The Global Solar Photovoltaic Supply Chain and Bottom-Up Cost Model Results

This presentation begins with an introduction to NREL and our Solar and Storage technoeconomic analysis portfolio. Then, we review our bottom-up cost modeling methodology and most recent results across the solar PV module supply chain.

ENERGY PLANNING, POLICY, AND ECONOMY,SOLAR ENERGY↗

DOE OSTI2022

Basic Energy Sciences Network Requirements Review (Final Report)

The Energy Sciences Network (ESnet) is the high-performance network user facility for the US Department of Energy (DOE) Office of Science (SC) and delivers highly reliable data transport capabilities optimized for the requirements of data-intensive science. In essence, ESnet is the circulatory system that enables the DOE science mission by connecting all of its laboratories and facilities in the US and abroad. ESnet is funded and stewarded by the Advanced Scientific Computing Research (ASCR) program and managed and operated by the Scientific Networking Division at Lawrence Berkeley National Laboratory (LBNL). ESnet is widely regarded as a global leader in the research and education networking community. Between March and September 2022, ESnet and the Office of Basic Energy Sciences (BES) of the DOE SC organized an ESnet requirements review of BES-supported activities. Preparation for these events included identification of key stakeholders: program and facility management, research groups, and technology providers. Each stakeholder group was asked to prepare formal case study documents about its relationship to the BES program to build a complete understanding of the current, near-term, and long-term status, expectations, and processes that will support the science going forward. A series of pre-planning meetings better prepared case study authors for this task, along with guidance on how the review would proceed in a virtual fashion.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

High Energy Physics Network Requirements Review: One-Year Update

The Energy Sciences Network (ESnet) is the high-performance network user facility for the US Department of Energy (DOE) Office of Science (SC) and delivers highly reliable data transport capabilities optimized for the requirements of data-intensive science. In essence, ESnet is the circulatory system that enables the DOE science mission by connecting all its laboratories and facilities in the US and abroad. ESnet is funded and stewarded by the Advanced Scientific Computing Research (ASCR) program and managed and operated by the Scientific Networking Division at Lawrence Berkeley National Laboratory (LBNL). ESnet is widely regarded as a global leader in the research and education (R&E) networking community. In April 2022, ESnet and the Office of High Energy Physics (HEP) of the DOE SC organized an ESnet requirements review of HEP-supported activities. Preparation for the review included identification of key stakeholders: program and facility management, research groups, and technology providers. Each stakeholder group was asked to prepare formal case study documents about the group’s relationship to the HEP program to build a complete understanding of the current, near-term, and long-term status, expectations, and processes that will support the science going forward. A series of pre-planning meetings better prepared case study authors for this task, along with guidance on how the review would proceed in a virtual fashion.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Comprehensive review of combustion ion chromatography for the analysis of total, adsorbable, and extractable organic fluorine

Poly‐ and perfluoroalkyl substances (PFAS) are a class of persistent organic pollutants whose high stability and appreciable water solubility have led to near‐global contamination. PFAS are bioaccumulative toxins that have been linked to a myriad of disorders and have been detected nearly universally in human blood. Liquid chromatography‐tandem mass spectrometry is the most frequent method used for quantitation, though this typically only measures a few dozen of the >14 000 known PFAS and has been shown to account for a small portion of the total organic fluorine present. Sum parameter methods such as total, extractable, and adsorbable organic fluorine have emerged as alternative measurements for PFAS determination. Combustion ion chromatography has become the preferred method for organofluorine measurement where the sorbent or extract containing PFAS is combusted and the emitted hydrofluoric acid (HF) is a measure of the cumulative organofluorine present. Herein we critically review the types of organofluorine measurement, their separation from the sample matrix, and key parameters of the analytical instrument that affect sensitivity, reproducibility, and recovery with regards to PFAS analysis.

Chemistry↗