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Nanostructures for Electrical Energy Storage (NEES) (2020 Final Technical Report)

Nanostructures for Electrical Energy Storage (NEES, www.efrc.umd.edu) was an Energy Frontier Research Center supported by the DOE Office of Science, Basic Energy Sciences, from 8/1/2009 to 7/31/2020. Led by the University of Maryland, NEES enjoyed extensive collaborations with its funded partners, including two DOE Laboratories and six universities. The NEES vision has been to reveal a set of scientific insights and design principles that can underpin a next-generation electrical energy storage approach, building on advances in nanoscale science and technology to achieve simultaneous high power and high energy over extended charge/discharge cycling. The vision is motivated by the recognition that scaling into the nano regime opens the door to new physical phenomena and that the tools enlisted in nanoscale research provide major new opportunities for the synthesis not only of materials at molecular scale but for structures at nano scale and above. NEES has translated this vision into its research program based on two observations. First, while the behavior of ions and electrons in electrolytes and in electrode materials is crucial to electrical energy storage (or more appropriately electrochemical energy storage), it is the transport of ion and electron charge between different structural components of a storage device that ultimately determine its performance. With it well recognized that the choice of electrode materials typically constrain ion transport kinetics as well as maximum ion concentration, the search for better electrode materials has been a primary driver of battery research. At the same time the synthesis of electrodes is typically based on aggregation of particles with varying size, shape, and orientation in the electrode. Together with the presence of additional materials to impart electrical conductivity and cohesion to the composite electrode, change in electrode materials is necessarily accompanied by structural changes at the nano/micro scale that are difficult to categorize and manage. From the beginning, NEES’ vision has been to create and study simpler, highly controlled spatial arrangements of known materials as battery components (electrodes, current collectors, and electrolyte) and to understand how design and structure above the molecular scale determines the energy storage performance available from known materials. Second, advances in nanoscience dramatically expanded the portfolio of synthesis methods, structural motifs, and new phenomena available for research. Some of these gave rapid access to new building blocks at the deep nanoscale (e.g., carbon nanotubes grown by self-assembly, nanoscale arrays formed by electrochemical self-alignment, monolayer films controlled by self-limiting reaction). Such advances served as the enabler for the NEES vision to be pursued experimentally through study of 3D structures created and controlled at the nano, micro, and meso scales. Here, we use meso as in the BES MESO Report, implying not only intermediate or varying length scales, but very much the way behavior is influenced by other factors including aggregation of nanocomponents at different densities and spatial configurations, statistical variations in the aggregates, hierarchical architectures in which they can be assembled, or local 3D configurations that result from the architectures. Over its life cycle, NEES has pursued two overarching goals: (1) to understand the scientific fundamentals of electrochemical storage from the nanoscale to the mesoscale; and (2) to create and learn from innovative, controlled, heterogeneous nanostructures, where such nanostructures can enable the first goal and serve as models for future paradigms in energy storage. Specific goals have included: Synthesize heterogeneous nanostructures comprised of multiple materials arranged in controlled fashion and characterize their behavior; Demonstrate and elucidate design principles for achieving simultaneous high power and high energy; Develop materials processes which enable precision control of thin layers and 3D structures; Investigate the impact of artificial interphases on electrode stability during ion insertion/deinsertion; Create dense arrays of nanostructures to understand how the architecture of these assemblies, along with nanostructure design, influences energy storage behavior at the mesoscale; Identify and understand the consequences of nanoconfinement and local inhomogeneities in 3D mesoscale arrays; Develop and apply computational models to stimulate, guide and interpret experiments.

25 ENERGY STORAGE↗

Volume 1: Introduction to the HFIR Futures - Enhanced Capabilities Series

Since it began operating at full power in 1966, the High Flux Isotope Reactor (HFIR) has contributed unparalleled neutron science capabilities to research on neutron scattering, isotope production, materials and fuels irradiation, and neutron activation analysis. HFIR is a high-performance, multi-mission research reactor operated on behalf of the US Department of Energy (DOE) at the Oak Ridge National Laboratory (ORNL). In 2020, a DOE Basic Energy Sciences Advisory Committee Subcommittee (BESAC) published a report recommending that DOE make significant investments in HFIR to enable continued operations beyond the year 2100 while also enabling new research and isotope production capabilities. ORNL organized an initiative to investigate how to specifically address the report’s key recommendations, including enabling long-term operation, brainstorming future scientific research needs, and outlining the infrastructure required to realize these future research capabilities. A multivolume series of reports has been developed to document the nonscattering enhancements. This volume, the introductory report, provides an overview of HFIR and the initiative.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

LDRD 2022 Annual Report: Laboratory Directed Research and Development Program Activities

Each year, Brookhaven National Laboratory (BNL) is required to provide a report of its completed Laboratory Directed Research and Development Program (LDRD) projects to the Department of Energy (DOE) Office of Scientific and Technical Information in accordance with DOE Order 413.2C Chg1 (MinChg) dated August 2, 2018. This report provides a detailed look at the scientific and technical activities for each of the LDRD projects funded by BNL in FY 2022, in fulfillment of that requirement. In FY 2022, the BNL LDRD Program funded 70 projects, 30 of which were new starts, at a total cost of $17.2M. The investments that BNL makes in its LDRD program support the Laboratory’s strategic goals. BNL has identified seven scientific initiatives that define the Laboratory’s scientific future and that will enable it to realize its overall vision. This requires simultaneous excellence in all aspects of BNL’s work – from science and operations, to external partnerships with the local, state, and national communities, and beyond. This is enabled by safe, efficient, and secure operations; by an unwavering commitment to a diverse, equitable, and inclusive environment, including workforce development, both with staff and reaching out to the community; and by a strong focus on renewed infrastructure. The seven scientific initiatives are: 1) Nuclear Physics: uncover the structure of visible matter by constructing and operating the Electron-Ion Collider at BNL to maintain international leadership in nuclear physics for decades; 2) Clean Energy and Climate: support a net-zero U.S. economy through fundamental research in basic energy and climate sciences to revolutionize grid-scale storage, renewable integration, and the study of atmospheric processes with a new facility to improve climate predictability; 3) Quantum Information Science and Technology: discover new quantum materials to enhance quantum computers and develop an entanglement sharing quantum network as a prototype for the first quantum internet; 4) Discovery Science Driven by the Human-AI Facility Integration: revolutionize the operation of experiments across the sciences at user facilities and in core programs; 5) High Energy Physics: understand the origin of space and time with the ATLAS high luminosity upgrade at CERN and the future Long Baseline Neutrino Facility/Deep Underground Neutrino Experiment; 6) Isotope Production: accelerate and expand isotope production to ensure the security of the Nation’s supply; 7) Accelerator Science and Technology: harness the cross-cutting accelerator science expertise at BNL to develop new facilities, improve and expand its user facilities, and promote the use of accelerators in industry. The funded projects support BNL’s seven scientific initiatives and priority programs as well as new areas of research and competencies at the Laboratory that are consistent with the Laboratory’s vision and mission. In total, these LDRD investments supported 43 postdoctoral researchers in whole or in part and resulted in 138 publications and 7 awards. This Program Activities Report represents the future of BNL science; it is an impressive body of exploratory work that investigates many scientific and technical directions in support of the DOE and BNL missions.

99 GENERAL AND MISCELLANEOUS↗

On the Diffusivity of Moist Static Energy and Implications for the Polar Amplification Response to Climate Warming

Energy balance models (EBMs) have been widely used in a range of climate problems, but the assumption of constant diffusivity in the parameterization of the moist static energy (MSE) flux can be hardly justified. We demonstrate in this study that the diffusive MSE flux can be derived from the basic energy balance equation with a few tolerable assumptions. The estimated diffusivity is both spatially and seasonally dependent, and its midlatitude average is then tested against several scaling theories for the midlatitude eddy diffusivity. The result supports the diffusivity theory of Held and Larichev (1996) modified for the moist atmosphere, affording a dynamics-based parameterization of MSE diffusivity. The implementation of the parameterization in an EBM leads to an interactive MSE diffusivity that accounts for the midlatitude eddy response to climate forcing perturbations. Under a uniform radiative forcing, the EBM with a diffusivity so parameterized produces a weakening of the midlatitude diffusivity and a modestly polar-amplified surface temperature response as an inevitable outcome under the dual constraints of the nonlinear Clausius-Clapeyron relation and the temperature gradient-dependent diffusivity, even in the absence of any poleward amplifying radiative feedbacks. As the consequence of more isothermal temperature and reduced diffusivity, the variance of the midlatitude surface temperature also decreases with warming.

54 ENVIRONMENTAL SCIENCES↗

NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems

Global optimization constitutes an important and fundamental problem in theoretical studies in many chemical fields, such as catalysis, materials or separations problems. In this paper, a novel algorithm has been developed for the global optimization of large systems including neat and ligated clusters in gas phase, and supported clusters in periodic boundary conditions. The method is based on an updated artificial bee colony (ABC) algorithm method, that allows for adaptive-learning during the search process. The new algorithm is tested against four classes of systems of diverse chemical nature: gas phase Au_55, ligated Au_8^(2+), Au_8 supported on graphene oxide and defected rutile, and a large cluster assembly ?[Co?_6 Te_8 (PEt_3 )_6][C_60 ]_n, with sizes ranging between 1 to 3 nm and containing up to 1300 atoms. Reliable global minima (GMs) are obtained for all cases, either confirming published data or reporting new lower energy structures. The algorithm and interface to other codes in the form of an independent program, Northwest Potential Energy Search Engine (NWPEsSe), is freely available and it provides a powerful and efficient approach for global optimization of nanosized cluster systems. The work described in this publication was performed at Pacific Northwest National Laboratory (PNNL), which is operated by Battelle for the United States Department of Energy (DOE) under Contract DE-AC05-76RL0180. J. Z. and V.-A. G. acknowledge support from DOE, Office of Science, Office of Basic Energy Sci-ences, Chemical, Geological and Biological Sciences Division and computing resources from PNNL’s Research Computing Facility and the National Energy Research Scientific Computing Center.

Zhang, Jun↗

The determination of energy transfer rates in the Ho:Tm:Cr:YAG laser material

Energy transfer processes occurring between atomic, ionic, or molecular systems are very widespread in nature. The applications of such processes range form radiation physics and chemistry to biology. In the field of laser physics, energy transfer processes have been used to extend the lasing range, increase the output efficiency, and influence the spectral and temporal characteristics of the output pulses of energy transfer dye lasers or solid-state laser materials. Thus in the development of solid state lasers, it is important to investigate the basic energy transfer (ET) mechanisms and processes in order to gain detailed knowledge so that successful technical utilization can be achieved. The aim of the present research is to measure the ET rate from a given manifold associated with the chromium sensitizer atom to a given manifold in the holmium activator atom via the thulium transfer atom, in the Ho:Cr:YAG laser material.

Koker, Edmond B.↗

Liquefaction dynamics of n-octadecane in cylindrical coordinates

The study presents one method of mathematically modeling the effects of gravity-induced free convection upon the melting phenomena of a finite paraffin slab. The theoretical model is based on the numerical computer solution of the solid phase and liquid phase energy equations, coupled with an imposed ideal-viscous flow approximation. An implicit alternating-direction technique is used as the finite-difference approximation for the basic energy equations in the numerical solution. The theoretical predictions are compared to experimental data from an annular test cell, in which n-octadecane, C18H38, was used as the test material. The results show that the model is a good first approximation to the solution of solid-liquid phase change involving gravity-induced free convection.

Bain, R. L.↗

Nb$_3$Sn Superconducting Radiofrequency Cavities: a Maturing Technology for Particle Accelerators and Detectors

Nb3Sn superconducting radiofrequency (SRF) cavities have substantial potential for enabling new performance capabilities for particle accelerators for high energy physics (HEP), as well as for RF cavity-based detectors for dark matter, gravitational waves, and other quantum sensing applications. Outside of HEP, Nb3Sn SRF cavities can also benefit accelerators for nuclear physics, basic energy sciences, and the industry. In this contribution to Snowmass 2021, we overview the potential, status, and outlook of Nb3Sn SRF cavities.

43 PARTICLE ACCELERATORS↗

Accelerator Technologies and Science: Progress and Outlook

For over half a century, high-energy particle accelerators play a key role and shape modern nuclear and particle physics, they are also the instruments at the forefront of research for material science and biology. The physics needs continuously push us to invent novel ways to increase energy and improve the performance of accelerators, reduce their cost and make them more power-efficient. Here we briefly overview the most notable accelerator facilities which recently became operational and are now employed for research in nuclear physics, basic energy sciences, neutrinos, high energy particle frontier. We also present upcoming and planned future facilities and outline their main goals, challenges, and required R&D. Focus will be given to the core accelerator technologies such as magnets, RF acceleration, and targets as we as leading beam physics developments such as beam cooling, colliding beams and plasma acceleration.

Shiltsev, Vladimir D.↗

EGLP-1 lowers body weight better than exendin-4 by reducing food intake and increasing basal energy expenditure in diet-induced obese mice

It is well known that GLP-1 activates GLP-1R to reduce body weight by inhibiting eating. GLP-1 is cleaved by the neutral endopeptidase (NEP) 24.11 into a pentapeptide GLP-1 (32–36) amide, which increases basal energy expenditure and inhibits weight gain in obese mice. It is well known that GLP-1 analogs can reduce weight by suppressing eating. However, there are few reports of reducing weight through the dual effects of inhibiting eating and increasing basic energy. Here, we report the peptide EGLP-1, a GLP-1 analogue, which can reduce food intake and increase basal energy expenditure. In C2C12 myotubes, EGLP-1 can increase both phosphorylation of acetyl CoA carboxylase (ACC) and the ratio between phosphorylation of ACC and the total expression of ACC (pACC/ACC). In diet-induced obese mice, EGLP-1 is more effective than exendin-4 in reducing body weight, reducing fat mass and improving hepatic steatosis. At the same time, EGLP-1 can improve hyperglycemia, reduce food intake, and improve insulin resistance, just like exendin-4. In addition, EGLP-1, not exendin-4, can improve physiological parameters associated with lipid metabolism and increase oxygen consumption by increasing uncoupling proteins 3 (UCP3) expression and pACC/ACC ratio in skeletal muscle. Taken together, this data showed that EGLP-1 is able to reduce body weight by reducing food intake and increasing basal energy expenditure, suggesting it may be more effective in treating diabetic and non-diabetic overweight or obese people than pure GLP-1R agonist exendin-4.

60 APPLIED LIFE SCIENCES↗

Model America - 2022 Arizona Building Energy Simulation Results from ORNL's AutoBEM

This dataset contains energy simulation outputs using ORNL's AutoBEM, covering the summer months (June 1st to August 31st) (named by "county_name.csv") and full-year periods (in output_all_year.zip) for each county in Arizona, USA. The data package includes simulation results such as basic energy metrics and anthropogenic emissions estimates. Files are provided in .csv. These data were generated to analyze the impact of weather conditions on energy use and emissions across urban and rural environments in Arizona, aiming to support research on urban heat islands, energy efficiency, and building retrofitting strategies. The source data for this work include NASA POWER weather datasets and computational models run using AutoBEM (i.e., an automated, large-scale energy simulation tool leveraging OpenStudio/EnergyPlus). This dataset can assist researchers, urban planners, and policymakers in developing climate-resilient energy systems and understanding anthropogenic contributions to local environments.

54 ENVIRONMENTAL SCIENCES↗

Autonomous Discovery in Science and Engineering

The Center for Advanced Mathematics for Energy Research Applications (CAMERA) is an integrated, cross-disciplinary center aimed at inventing, developing, and delivering the fundamental new mathematics required to capitalize on experimental investigations at scientific facilities. Jointly funded by the Office of Advanced Scientific Computing Research (ASCR) and the Office of Basic Energy Sciences (BES) within the US Department of Energy’s Office of Science, CAMERA identifies areas in experimental science that can be aided by new mathematical insights, develops the needed algorithmic tools, and delivers them as user-friendly software to the experimental community.

97 MATHEMATICS AND COMPUTING↗

Programming Function via Soft Materials (PFvSM) (Final Report)

The PFvSM cluster at the University of Illinois greatly deepened the science of soft materials and expanded the means for embedding within them unprecedented functionalities. We pioneered a mesoscopic approach to materials design that combined leading competencies in fundamental experimental and theoretical soft matter science and fabrication that powerfully establishes equilibrium and nonequilibrium assembly of novel and complex building blocks as a preeminent contributor to progress in materials chemistry. Our cluster’s vision was an integrated program of work centered on soft matter science with the ultimate goal of impacting important energy technologies. As elementary units we employed function-encoded colloids, nanoparticles, large mesh fibrillar gels, deterministically fabricated networks and hybrid objects. These materials were employed as building blocks for diverse model systems that allowed fundamental soft matter principles of wide relevance to be established. Their assembly into materials with useful functional behavior provided new approaches to challenging problems in basic energy science including energy harvesting, transport and storage. To achieve these goals the cluster brought together a team of recognized world-leaders in materials synthesis and processing, in-situ characterization, theory and modeling, and materials design, integration and fabrication

36 MATERIALS SCIENCE↗

The emergent photophysics and photochemistry of molecular polaritons: a theoretical and computational investigation (Final Technical Report)

When molecules are placed between closely spaced mirrors, they interact strongly with the photons that are trapped between them, generating new quantum states which are no longer exclusively material nor photonic alone, but rather, coherent superpositions of both. These hybrid states are known as molecular polaritons, given that they arise from the strong interaction between the electric field of light and the electrical polarization of the molecules. Recently, experimental advances in nano‐ and microfabrication of molecular polariton architectures have successfully demonstrated their feasibility to control the rate and outcome of a certain class of chemical reactions in condensed phases. Importantly, these reactions proceed in strongly dissipative environments such as liquid solvents and lossy mirrors that allow for photons to escape from their confinement. The purpose of this research is to formulate quantum mechanical theories and computational tools that can elucidate the origin of these intriguing phenomena and simultaneously predict capabilities that this new generation of molecular materials affords. Attention is placed on harnessing polaritons to carry out photophysics and photochemistry that challenge currently existing paradigms, such as the optimization of energy conversion processes in organic solar cell or light‐emitting devices, or unconventional phenomena such as long‐range excitation energy transfer, remote control of chemical reactions, and a new quantum mechanical regime of chemical reactivity due to wavefunction overlaps amongst a large number of molecular polaritons (Bose condensation). This research explores a frontier of Chemistry and Physics where electrons, vibrations, and photons interact strongly with each other to generate emergent behavior that can be creatively exploited to address contemporary challenges in Basic Energy Sciences.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Symposium: Quantum Theory, Quantum Materials, Quantum Computing (Final Report, DE-SC0022551)

Quantum mechanics is fundamental to understanding, predicting, and controlling many physical processes in a vast range of scientific and technological areas. In molecules and materials, the quantum mechanics of Coulombic many-body systems determines far more than the ground state and bulk properties. Quantum mechanics governs magnetism, electron and spin transport, chemical reactions and catalysis, superconductivity, photosynthesis, etc. Each plays a vital role in modern society. As digital technologies push both temporal and length-scale limits, fundamental quantum principles become the current focus for a new class of technologies: quantum computing, quantum sensing, quantum encryption, etc. This oncoming quantum information sciences wave is manifest recently in frontier foci of all six Department of Energy Office of Science programs. The Sanibel Symposium offers a proven, influential platform for facilitating and advancing cross-fertilization among theoretical and computational chemists and physicists, computer scientists, and materials engineers. The Symposia have a long, successful record of driving progress on theory and computation of materials, nanostructures, and their molecular constituents. The Symposia thus are well-suited for advancing the quantum information science thrust in the Office of Basic Energy Sciences (BES). With that QIS thrust as the focus, we propose five sessions of the 61st Sanibel Symposium on the theme Quantum Theory, Quantum Materials, Quantum Computing. From a longer perspective, this thematic program for 2022 is the second year of a five year plan of program segments addressed at challenges in quantum information sciences and quantum materials. The rest of the Symposium program will be of considerable relevance, with, for example, sessions on quantum molecular and material dynamics, and new directions in coupled cluster theory. New ideas for methods and applications can be expected to emerge from the stimulus of the formal presentations and informal discussions. The proposed award is targeted at students, post-docs, and junior scientists. Conscious effort, characteristic of the Sanibel Symposia, to stimulate the participation of women and under-represented minorities will continue.

36 MATERIALS SCIENCE↗

Advancing Energy Efficiency Through Workforce Training

This Final Technical Report summarizes the work done on to develop and implement the Energy Basics Training Tool with industry partners and the Pacific Northwest National Laboratory. This project leveraged existing infrastructure and content developed by DOE in the Building America Solution Center (BASC) and Building Science Education Solution Center (BSESC) to design model content sets for use in entry-level construction programs at the high school certificate, boot camp, and other entry level training programs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

RF Accelerator Technology R&D: Report of AF7-rf Topical Group to Snowmass 2021

Accelerator radio frequency (RF) technology has been and remains critical for modern high energy physics (HEP) experiments based on particle accelerators. Tremendous progress in advancing this technology has been achieved over the past decade in several areas highlighted in this report. These achievements and new results expected from continued R&D efforts could pave the way for upgrades of existing facilities, improvements to accelerators already under construction (e.g., PIP-II), well-developed proposals (e.g., ILC, CLIC), and/or enable concepts under development, such as FCC-ee, CEPC, C 3 , HELEN, multi-MW Fermilab Proton Intensity Upgrade, future Muon Colloder, etc. Advances in RF technology have impact beyond HEP on accelerators built for nuclear physics, basic energy sciences, and other areas. Recent examples of such accelerators are European XFEL, LCLS-II and LCLS-II-HE, SHINE, SNS, ESS, FRIB, and EIC. To support and enable new accelerator-based applications and even make some of them feasible, we must continue addressing their challenges via a comprehensive RF R&D program that would advance the existing RF technologies and explore the nascent ones.

43 PARTICLE ACCELERATORS↗

Genomes to Structure and Function Workshop Report 2022

The goal of the U.S. Department of Energy (DOE) Biological and Environmental Research (BER) Program is to achieve a predictive understanding of complex biological, earth, and environmental systems with the aim of advancing the nation’s energy and infrastructure security. (https://www.energy.gov/science/ ber/biological-and-environmental-research). To pursue this goal, collaborations among experts in diverse research areas that lead to multidisciplinary projects are indispensable. The roles of DOE’s User Facilities, which offer unique and powerful resources for such research projects, are evolving, and expectations for the facilities are increasing. To respond to Users’ needs, the Joint Genome Institute (JGI) and Environmental Molecular Sciences Laboratory (EMSL) initiated the Facilities Integrating Collaborations for User Science (FICUS) program in 2014. This collaboration has grown into a popular and successful program, advancing more than 100 multidisciplinary projects to date. Similarly, the new interFacility collaborations among the JGI, EMSL, and User resources for BER structural biology and imaging at the Basic Energy Science (BES) Program’s synchrotron and neutron facilities are becoming essential for cutting-edge transdisciplinary science. To further explore the need for the BER research community to combine genomic, functional, and structural approaches to advance their research, an organizing committee was formed to develop and jointly host a 3-part workshop. The committee’s members represented seven DOE National Laboratory User Facilities (Appendix 1 lists the members). The “Genomes to Structure and Function” virtual workshop (see Appendices 2–5) was composed of three sessions. The first session, titled “Molecular Structures” (October 27– 28, 2021), highlighted diverse integrative experimental and computational approaches correlating structural data with sequencing and functional information, as well as predicting protein structures to model complex biological systems. The second session, “Intracellular Organization, and Material Synthesis and Decomposition” (December 15–16, 2021), covered imaging methods for observing, quantifying, and manipulating biosystems. The third session, “Imaging the Rhizosphere and Cellular Organization” (January 26–27, 2022) emphasized advanced and non-invasive imaging techniques applied to plant root-microbe-soil interactions.

59 BASIC BIOLOGICAL SCIENCES↗