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DOE OSTI2024

Final Report on the 2023 LaserNetUS Annual Meeting

LaserNetUS is a network of advanced laser facilities created by the Department of Energy Fusion Energy Sciences to provide greatly improved access to the most powerful lasers in North America. It is dedicated to the development of the high energy density physics workforce, especially the training and advancement of early career scientists. The network is helping to build a larger, better skilled and more diverse scientific community. The result of the work of LaserNetUS towards these goals was on display at the 2023 LaserNetUS Annual Meeting, held at the University of Maryland, College Park, Maryland on June 27-29, 2023 (Figure 1). The meeting had 216 participants, the largest sponsor/exhibitor participation of any LaserNetUS annual meeting, wide ranging plenary, invited, and contributed talks, a vigorous poster session, outreach to a diverse range of students, and two awards sessions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Discovery Science and Inertial Fusion Energy Research at the Jupiter Laser Facility (Research Performance Progress Report)

The goal of this project is to provide operational support to run the Jupiter Laser Facility within the LaserNetUS network to achieve the following four objectives: • Develop new science, techniques, and platforms for discovery science and IFE research, in partnership with academia, other LaserNetUS nodes, and the greater community. • Advance the development of secondary sources of photons and particles for applications relevant to discovery science and IFE; • Serve as a testbed for new laser, optical, target, and diagnostic capabilities that will advance IFE; • Attract, train, and retain talent in high-energy-density and laser science that will be essential in furthering development of IFE, and help build new collaborations between national laboratory and academic researchers. We have accomplished our four objectives by: • Providing access to the three JLF platforms (Titan, Janus, and COMET) to LaserNetUS users after their proposals have been independently reviewed and ranked by the LaserNetUS PRP; • Providing expertise and technical capabilities to support focused science research thrusts at the facility; • Promoting and maintaining technical relationships and collaborations with other members of the LaserNetUS community to nurture and grow the discovery science and IFE workforce— especially students and early career scientists—on LaserNetUS facilities. • Augmenting JLF with specific improvements while coordinating efforts with LLNL organizations and collaborators to provide users with optimal laser, target, and diagnostic resources to help them maximize technical impact.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Spin-Controllable Dynamics in Defect-Engineered Carbon Nanotubes as Single Photon Emitters: Data-Driven Modeling and Computations

Quantum technologies, such as quantum computing and sensing, require efficient single-photon emission (SPE) sources that operate at room temperature in telecom wavelengths. While several materials can serve as SPE sources, no single platform meets all the criteria for efficiency, ambient operation, and scalability. Single-walled carbon nanotubes (SWCNTs) with covalently attached molecules offer a promising solution. Their SPE can be easily tuned via modifications of the SWCNT's diameter, chirality, and bonded molecules, enabling emission across near-IR to telecom wavelengths at ambient conditions. However, to fully realize the potential of SWCNTs and unlock their quantum capabilities, a deeper understanding of how structural defects from molecular adducts affect their emission and competing photoexcited processes is essential. To address this gap in our knowledge, this project combined quantum chemistry calculations with data-driven methods of cheminformatics (QSAR) and machine learning (ML). The developed computational approaches have provided several design strategies for covalent functionalization of SWCNTs to improve their optical response. The collaboration with Los Alamos National Lab (LANL) enabled direct comparison of computational and experimental data, facilitating method validation. This partnership was enhanced through access to LANL's Center for Integrated Nanotechnologies (CINT) utilizing User Facility Program and summer internships, which provided three NDSU graduate students with hands-on experience at LANL. The outcomes of this project included (1) Advancing the current stage of computational methods in accurate modeling of non-adiabatic spin-dependent photoexcited dynamics and its applicability to nanosystems consisting of thousands of atoms, realized as open-access codes linked to existing DFT-based software; (2) Establishing the relationship between the structure of adducts and SWCNTs and intrinsic excitonic and spin properties of defect states for guiding novel synthetic strategies and experimental probes of chemically functionalized SWCNTs as near-IR emitting materials; (3) Generating virtual libraries of hypothetical functionalized SWCNTs for virtual screening of their chemical structures and optical properties, leveraging new functionalities of SWCNTs; (4) Offering a unique experience for NDSU graduate students that prepared them for future scientific careers related to materials modeling and big data processing. These results were summarized in 12 published journal papers and 3 recently submitted papers. One of a key finding is that the position of defect sites on the SWCNT surface primarily drives the emission redshift (up to 100 meV), while the polarity of the defect-inducing molecules has a much smaller effect (~10 meV). However, the electron-donating or withdrawing properties of a molecule influence selecting reactivity of defect sites. These insights important for optimizing synthetic protocols for desired emissions in SWCNTs. We also revealed that the interaction between two defects at various positions on the SWCNT enhances the redshift and optical activity of states, favoring strong near-IR emission. This suggests that manipulations in defect concentrations is a promising strategy for controlling efficient emission. Mostly important, the defect position was found controllable by the spin states of photoexcited intermediates: Excited aromatic molecules form ortho defects with SWCNTs at their singlet states in the presence of oxygen, while oxygen-free conditions favor para defects via the triplet-state mechanism. Additionally, a heat-activated [2+2] cycloaddition reaction facilitates divalent defect formation with fewer bonding positions that narrows emission bands. These groundbreaking findings have been experimentally validated and significantly advance our understanding of defect chemistry in SWCNTs. Using a novel encoding technique and 3D-MoRSE descriptors, we developed highly accurate ML/QSAR models to predict both the 3D structure and optical properties of SWCNTs with chemical defects. This model enabled the creation of a virtual library of 125,556 structures, providing new insights into the relationship between SWCNT-defect structure and emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Experiments to validate Thermodynamics and Transport models of Strongly Coupled Dusty Plasma Matter (Final Technical Report for DE-SC0023416)

The goal of this two-year grant is to provide access to the PI to dusty plasma experimental facilities at the DOE-funded Collaborative Research Facility Magnetized Plasma Research Laboratory, Auburn University to become a user of that facility, to obtain experimental data to support another ongoing grant DE-SC0021146 (an Early Career Award to the PI that is focused on modeling of dusty plasma thermodynamics and transport processes), to generate experimental data for funding proposals, and to provide exposure to University of Memphis students to advanced experimental techniques. The following technical accomplishments were made: 1. Development of a novel Bidirectional Electrode Control Arms Assembly (BECAA) for producing perfect 2D grain layers for complex plasma experimentation. BECAA uses movable electrode arms to tilt or move the electrode in a RF discharge from outside the chamber, allowing for the manipulation of grain clouds without needing to change the plasma parameters or gas pressure. This work addresses a longstanding gap in the literature for a method to produce clusters of selectable number of grains and that are perfectly two dimensional as opposed to being only quasi-2D. 2. Experimental investigation of the structural properties of finite-N clusters with N=2 to 50. Individual particle behavior in clusters could vary from grain to grain and this study measured systematically produced clusters for two different grain sizes. Analysis (funded by another grant DE-SC0021146) is currently underway to quantify the differences between grains that are found on the surface vs. the interior of clusters, the shell structure, and the decay of correlations in position, velocity, and kinetic energy. 3. An experimental method to measure the structural entropy of clusters was developed by observing the self-induced structural transitions between various possible arrangements. In a series of heating and cooling cycles, the number of times each possible arrangement was attained was experimentally observed and used to compute the probability of existence of that arrangement, and subsequently the configurational entropy of the cluster. Analysis (funded by another grant DE-SC0021146) is currently underway to produce the entropy of clusters as a function of the number of grains and use the same to compute thermodynamic state variables for 2D complex plasma/grain clusters. 4. A preliminary experimental study of multibody collisions between N grains (N=2 – 10) was conducted. The clusters were produced using the BECAA technique and velocities were imparted to the grains using manipulation laser pulses. Analysis (funded by another grant DE-SC0021146) is currently underway to develop a theoretical framework to describe multibody collisions analogous to classical two-body interactions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Using ARM Observations to Evaluate Process-Interactions in MCS Simulations Across Scales (Final Progress Report)

This project, funded by DOE Atmospheric System Research (DE-SC0020050), focused on improving the representation of mesoscale convective systems (MCSs) in numerical weather and climate models by leveraging high-resolution observations from the DOE Atmospheric Radiation Measurement (ARM) program. The research aimed to evaluate model sensitivities to grid spacing, microphysics, and planetary boundary layer (PBL) schemes, with a particular emphasis on improving convection parameterization for high-resolution modeling. Findings from this work highlight several key advancements. Model validation against ARM radar wind profiler data from the Southern Great Plains (SGP) and Manaus (MAO) sites revealed systematic biases in simulated convective mass flux profiles, leading to the development of an observationally constrained evaluation framework for diagnosing and improving model performance. Sensitivity analyses demonstrated that the representation of Amazonian MCSs was highly dependent on PBL scheme selection, while mid-latitude MCSs were more strongly influenced by microphysics parameterizations. A series of high-resolution WRF simulations, ranging from 4 km to 125 m grid spacing, provided insight into the behavior of convective drafts across scales. While updraft properties converged at sub-kilometer resolutions, biases in downdraft intensity persisted even at the finest resolution tested, emphasizing the need for further refinements in model physics. Additionally, comparisons of MCS vertical structures between mid-latitude and tropical environments revealed stronger updrafts and larger mass flux in mid-latitude MCSs, providing critical insights for improving climate model representations of storm-scale dynamics. The project’s findings have already contributed to advancing numerical modeling capabilities, particularly in WRF, MPAS, ICON, and DOE’s SCREAM model, by refining how convective processes are represented in high-resolution climate simulations. Results were disseminated through peer-reviewed publications, conference presentations, and ARM/ASR Research Highlights, engaging the broader scientific community. The project also provided valuable training opportunities for two postdoctoral researchers, who played central roles in model development, analysis, and dissemination of results. Their work contributed to several publications and conference presentations, helping prepare them for careers in atmospheric modeling. By improving the simulation of MCSs, this research directly supports the development of next-generation climate models capable of more accurately representing extreme precipitation and convective processes. The insights gained will inform future improvements in convective parameterization and guide the design of high-resolution weather and climate simulations, ultimately enhancing the reliability of climate projections and weather forecasts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Modeling Charge Transfer Excitation with Variation After Response Quantum Monte Carlo (Final Technical Report)

The electronically excited states of molecules play critical roles both in spectroscopy and in technological application, ranging from UV/Vis absorption experiments to the production of solar fuels. However, certain types of excitations, such as charge transfer excitations, remain difficult to treat with existing methods such as time dependent density functional theory or linear response coupled cluster. Under this Early Career Research Award, we developed a number of different theoretical methods to address this issue, which began with Variational Monte Carlo methods and branched into multiple types of excited-state-specific quantum chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Report on DOE-Supported Participation in the 18th International Congress on Photosynthesis Research (IPC 2022)

Photosynthesis is the primary natural process for conversion of solar energy to chemical energy. Solar energy is the only clean, renewable source of energy that has sufficient capacity to replace fossil fuels and meet rising global energy needs. Meeting this challenge means understanding photosynthetic energy conversion at a molecular level, a task requiring perspectives from all disciplines of science. The 18th International Congress on Photosynthesis (IPC) is facilitating just that by providing a forum for scientists from all corners of the world to come together to share ideas and build new collaborations that will improve the lives of future generations. A vibrant knowledge of each of the diverse aspects of basic and applied photosynthesis research obviously depends upon a healthy scientific exchange among the members of the research community. While senior scientists are more likely able to make the long trip to this important meeting, the travel costs for students and postdocs would otherwise prohibit participation for talented junior US scientists. At the same time, this is precisely the kind of meeting that strengthens interest and careers in the important scientific directions represented by this conference. For all scientists this is an opportunity to learn firsthand about the very latest advances in the field and to meet and brainstorm with collaborators as well as make new collaborations. For junior scientists, this funding is giving an opportunity to do these things plus it is often the first tangible experience regarding the global, international significance of their own projects. Overall, the diversity of topics and technical approaches is providing an extremely stimulating multidisciplinary environment for junior and senior scientists performing research in a variety of areas that are within the scope to the US DOE mission. In collaboration with the executive members of the North American Photosynthesis Conference Association (NAPCA and the International Society of Photosynthesis research (ISPR), a competitive selection of junior participants is being made based upon the quality of the abstracts and materials submitted by self-identified candidates that have applied following a broadcast call for applications from junior US scientists. Financial support is consisting of waivers for the registration cost of the meeting and partial living expenses at local dormitory facilities at the conference site.

08 HYDROGEN↗
DOE OSTI2025

Support for the 2024 American Conference on Theoretical Chemistry (ACTC) (Final Report)

Funds are requested in support of the 2024 American Conference on Theoretical Chemistry. Funds are being requested from the Department of Energy in support of conference registration fees for graduate student and post-doctoral researcher registration fees. This conference will be held in North Carolina, and between 200 and 250 participants are expected. This is the major North American meeting of theoretical chemists, showcasing diverse developments in all aspects of modern theory, including methods development and applications. Applications span all aspects of chemistry, biochemistry, and materials science, including important applications to energy science. The conference will include four days of seminars and poster sessions. As well as serving as a meeting ground for sharing scientific developments and discoveries, the meeting also serves as a locus for mentoring and career development involving younger scientists. The meeting will be chaired by Prof. David Beratan of Duke University, and he will be assisted by other faculty from the region: Profs. Weitao Yang (Duke), Patrick Charbonneau (Duke), Yosuke Kanai (University of North Carolina - Chapel Hill), Zhiyue Lu (University of North Carolina - Chapel Hill), and Elena Jakubikova (North Carolina State University). This group will form a conference commitee that will define thematic topics for the conference, will invite speakers, and will assist with running the conference.

14 SOLAR ENERGY↗
DOE OSTI2022

Characterization and application of a high-resolution microfluidic device in atmospheric ice nucleation research and integrated science teaching

Ambient ice-nucleating particles (INPs) represent an important subset of aerosol particles that facilitate heterogeneous formation of ice crystals in the atmosphere, which can impact Earth system and energy. In this work, we developed an affordable high-resolution platform to replicate atmospheric immersion freezing through the unique capabilities of microfluidics to measure INP concentration of known ice nucleation active materials, as well as high-latitude soil samples. The new instrument produced comparable and extended freezing efficiency data for a multitude of samples over the temperature range of -5 to -35 °C as compared to an existing freezing assay within known uncertainties. Moreover, the new assay was integrated into science teaching at a primarily undergraduate and Hispanic-serving institute, contributing to fostering a deeper understanding of ice nucleation processes among college students, instilling their enthusiasm for science, and addressing the critical need for a well-informed citizenry. Student research assistants were involved in both research and pedagogical development processes. Three students from our team visited the Pacific Northwest National Laboratory to help characterize physicochemical properties of our test samples and to test modeling of atmospheric ice nucleation using a box model as well as a global climate model (E3SM) for the regional-scale conditions over the North Slope of Alaska (NSA) and Southern Great Plains (SGP). We also assessed student learning experience via hands-on training, research processes, and development of educational materials. On pre- and post-participation surveys and in exit interviews, students reported personal growth as advancements in breadth of experience, research-related skill sets, and regarding their educational and career goals. They also affirmed that the methods enacted incorporated the NASA Minority University Research and Education Program (MUREP) STEM Engagement Best Practices.

58 GEOSCIENCES↗
DOE OSTI2025

Conference Travel Fellowships: The 10th Annual International Conference on Multiscale Materials Modeling, Baltimore, Maryland, October 19-22, 2020 (Final Technical Report)

The original scope aimed to broaden participation in the 10th International Conference on Multiscale Materials Modeling (MMM 10) by supporting travel and accommodation for 10 junior scientists from U.S. Institutions. A funding request of $\$$10,000 was submitted to partially offset the cost of registration and local accommodation for these early-career participants. Since the award was made close to the date MMM 10 was to be held, we requested a no-cost extension to defer this travel support to the 11th International Conference on Multiscale Materials Modeling (MMM 11), which was held in Prague Congress Center in the Czech Republic. The scope of the travel award remained the same: supporting travel and accommodation for 10 junior scientists from U.S. Institutions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Development of Luminescent Materials and Instrumentation for Critical Mineral Discovery and Monitoring

Presentation discussing career paths in chemistry as well as how chemical research is applied to address real-world problems. Here, a variety of different materials (metal-organic frameworks, carbon dots, thin films, etc.) are used as luminescent sensors to detect trace quantities of economically critical metals, which are used in applications ranging from renewable energy to national defense. In an application particularly relevant to Western Pennsylvania, the sensor technologies are deployed in coal utilization byproducts including fly ash leachates and acid mine drainage. Taken together, this research presents an exciting path towards reducing the characterization costs associated with metals prospecting and process monitoring, facilitating domestic production of these metals.

analytical chemistry↗
DOE OSTI2025

Analyzing Multifaceted Scientific Data with Topological Analytics (Final Technical Report)

This final technical report describes the activities undertaken through Department of Energy, Office of Science, Advanced Scientific Computing Research Early Career award DE-SC-0019039, “Analyzing Multifaceted Scientific Data with Topological Analytics." This report summarizes contributions made toward the research of visualization, machine learning, and topological data analysis of complex simulation data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Neutrons in Structural Biology: Challenges and Opportunities (Workshop Report)

Gaining a thorough understanding of biological systems requires building our knowledge about biological processes from the level of atoms and electrons, and up to whole organisms. Such comprehensive knowledge will allow for a predictive understanding of complex biological systems behavior. It will guide us in the design and development of novel therapeutics and vaccines to tackle existing health threats and to prepare for future pandemics, and it will provide information necessary to create new biomaterials and bio-inspired technologies through manipulation of biological macromolecules, their assemblies, single cells and even microorganisms. Reaching these goals will require a synergistic combination of multiple experimental techniques with molecular calculations and predictive simulations, and the design and development of new techniques and capabilities that bridge current knowledge and technology gaps. Neutron scattering provides unique information about the biomacromolecular structure and function and can play a major role in achieving these goals. A workshop was held to engage the scientific community in identifying pressing challenges in biochemistry, structural biology, enzymology and structure-guided drug design not solved with the current neutron scattering technologies or utilizing other structural biology techniques such as X-ray crystallography, NMR, and cryo-EM. The workshop brought together structural biology, biochemistry and computational experts, as well as early career researchers and students, creating a forum for discussing scientific advancement and collaboration. The workshop included a one-day satellite training workshop where graduate students and postdoctoral researchers were educated in the application of neutron crystallography and small-angle scattering in structural biology. Furthermore, the Instrument Scientific Advisory Board (ISAB) for the development of a macromolecular neutron diffractometer at ORNL’s Second Target Station was introduced at the workshop. The major outcome was that neutrons can provide atomic-level understanding of biomacromolecular structure, function and dynamics which is of paramount importance for addressing the identified challenges. Neutron crystallography, in particular, can resolve long-standing biochemical issues regarding enzyme function by delineating the underlying chemistry and can have a major impact on the design of small-molecule therapeutics, especially in combination with molecular computation (quantum chemistry and molecular dynamics simulations) and the emerging artificial intelligence (AI)-assisted drug design technologies. The unique properties of neutrons, including their high sensitivity to hydrogen and their non-destructive nature, make them ideal probes of biological matter. There is a palpable need in the scientific community to expand and enhance the impact of neutron sciences on biology. Neutron crystallography is the only structural biology method capable of determining positions of all hydrogen atoms in proteins, nucleic acids and their complexes at near-physiological temperatures and of unstable species at cryogenic temperatures. Moreover, neutron analysis is non-ionizing, non-destructive and does not perturb the structure or redox chemistry of active site metal centers and clusters in proteins, which can be invaluable for studying radiation-sensitive metalloprotein complexes. Further, neutron energies used in scattering applications are similar to atomic motions, permitting neutron spectroscopies to characterize the dynamics of biomacromolecules on the picosecond to microsecond timescales. The different sensitivities of neutrons to protium (H) and deuterium (D) isotopes of hydrogen allow enhanced visibility of specific parts of biological complexes through isotopic labeling. The impact of neutrons will be most powerful when neutron scattering is combined with complementary experimental techniques that use photons and electrons, and with high-performance computing. The interconnection and mutuality of the experimental and theoretical capabilities will drive discoveries in biological and health sciences to generate more complete picture of complex biological systems. The major limitation in the field of biological neutron crystallography has been signal-to-noise, demanding large samples that are difficult to produce for the majority of biomacromolecules and limiting the applicability of this technique in biological sciences. A neutron crystallography instrument at the Second Target Station will revolutionize biological science with neutrons by engaging a large scientific community of structural biologists, enabling successful neutron diffraction experiments from radically smaller biomacromolecular crystals, resolving unanswered biochemical questions, and meaningfully contributing to rational drug design. The meeting highlighted 10 grand challenges that will be addressed with this advanced capability over the next decade and beyond, and the recommendations required to help address them are given below.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Nuclear Astrophysics through simulations of neutron star mergers using Monte‐Carlo neutrino radiation transport (DE-SC0020435 Final Technical Report)

Neutron star mergers are an important source of information for nuclear physics. Except for black holes, neutron stars are the densest macroscopic objects known to exist in the Universe. They provide us with a remarkable laboratory to study the poorly understood high-density states of matter, complementing the study of heavy nuclei performed by nuclear physics experiments on Earth. Collisions of neutron stars are of particular interest. They are among the most energetic events observable in the Universe, powering a broad range of signals across the electromagnetic spectrum as well as gravitational wave signals. These signals contain important information about the properties of extremely dense matter. Colliding neutron stars additionally eject large amounts of neutron-rich material into the surrounding interstellar medium -- material that then undergoes rapid neutron-capture (r-process) nucleosynthesis, the mechanism thought to be responsible for the production of about half of the heavy nuclei. In order to understand current and future observations of neutron star mergers, we need reliable models for the signals that they power. An important component in the construction of such models are numerical simulations of colliding neutron stars. These simulations are costly, running for multiple months on supercomputers, and require the inclusion of complex physics (general relativity, magnetohydrodynamics, neutrino physics, nuclear reactions). In this document, we describe the development of new methods for the treatment of neutrinos in merger simulations, as well as the first simulations capable of evolving the equations of neutrino radiation transport directly and their impact on our understanding of neutron star mergers and more broadly in nuclear astrophysics. We also discuss additional work performed in the study of nucleosynthesis and neutrino physics in neutron star mergers as part of Early Career Award DE-SC0020435.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Examining the Ice-Nucleating Particles from the North Slope of Alaska (ExINP-NSA) (Final Campaign Report)

The Examining the Ice-Nucleating Particles from the North Slope of Alaska (ExINP-NSA) campaign was conducted at the National Oceanic and Atmospheric Administration’s (NOAA) Barrow Atmospheric Baseline Observatory (71.3230° N, 156.6114° W, “BRW” hereafter), next to the Atmospheric Radiation Measurement (ARM) user facility NSA site and ~ 6 km northeast of the town of Utqiaġvik. The location of the NSA site is shown in Figure 1. Our observing period began in October 2021 and continued until May 2024. This campaign was funded by the U.S. Department of Energy (DOE) Office of Science Early Career Research Program through grant number DE-SC001879. This grant contains funding for three ARM field campaigns. The previous field campaigns were performed at ARM’s Southern Great Plains atmospheric observatory in Oklahoma (SGP; 36.6073° N, 97.4876° W) and the ARM’s Eastern North Atlantic atmospheric observatory on Graciosa Island, Azores (ENA; 39.0916° N, 28.0257° W). The ExINP-NSA campaign aims included: • Determining the number concentration of ice-nucleating particles (n INPs ) active at temperatures spanning the range of heterogeneous freezing processes (from ≈−30 °C to 0 °C) using a combination of online and offline measurements, • Determining whether local meteorological conditions and/or synoptic scale air mass transport impact INP abundance and/or ice nucleation efficiency, • Examining if the physicochemical properties of INPs relate to aerosol chemistry, and • Assessing if there is a similarity in INP properties across three ARM sites Multi-seasonal datasets of INP abundance in the NSA region were delivered from this campaign. This campaign also allowed researchers to perform a comprehensive analysis of atmospheric INPs based on long- term ground-based measurements in the Alaskan Arctic. Our data and results from the ExINP-NSA campaign will help refine current earth system models. One of the stated goals of ARM is to advance aerosol-cloud ice interaction, which will be a direct result of this campaign. Current earth system models poorly represent INPs, and the 15-minute time resolution data over several seasons generated during this campaign will provide an invaluable resource, especially combined with the datasets generated during two previous ARM ExINP campaigns. These datasets will allow for a greater understanding of ice nucleation processes as they may (or may not) relate to local meteorological processes and aerosol chemistry and will eventually help further the understanding of the Earth’s atmospheric processes and energy balance.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Cloud-atmosphere impacts on the central Arctic surface energy budget (Final Report)

This project investigated how clouds and atmosphere-sea ice interactions shape the central Arctic surface energy budget using observations from the MOSAiC expedition and coordinated model experiments. Analyses focused on three themes. First, a new method applied to thermistor string data revealed that snow thermal conductivity is systematically higher than assumed in most models, strongly influencing conductive heat flux and sea ice growth, especially under clear skies. Second, a full annual cycle of surface energy budget observations, combined with detailed cloud microphysical retrievals, demonstrated how cloud regimes regulate radiative, turbulent, and conductive fluxes, driving seasonal contrasts in sea ice energy balance: in winter, radiative forcing elicits strong turbulent and conductive responses, while in summer excess energy is primarily partitioned into surface melt. Third, these observations were used to evaluate and improve regional and global forecast models. While some models captured key Arctic cloud-radiation states, most exhibited persistent deficiencies in representing liquid-containing clouds, snow-on-sea-ice processes, and flux responses to radiative forcing. Together, these results provide unprecedented benchmarks for understanding coupled Arctic processes, improve parameterizations of snow, sea ice, and cloud interactions, and highlight critical pathways by which atmospheric variability drives sea ice change in a rapidly evolving Arctic system. Lastly, the project was a resounding success, resulting in 38 peer-reviewed publications and dozens of presentations, while also supporting an early career scientist.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Colorado Technology Primer for Economists and Social Scientists (CRADA Final Report)

NREL will assist the Colorado School of Mines (Mines) in supporting a series of one-week training workshops. This proposed training program will be two, week-long summer school sessions in each of the next two years to help give early career economists and social scientists a solid introduction and grounding on the technical components of the electrical distribution system.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗