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At least 1,045 records · Page 58

The Dynamic of Complex Two-Phase Mixtures During Coarsening: From Dendritic to Bicontinuous Mixtures

Dendrites are tree-like crystals that frequently form during the solidification of castings. In systems with nearly isotropic interfacial energy, these dendrites possess secondary and sometimes even tertiary arms, and lead to morphologically complex two-phase mixtures. Dealloying, in which one component is selectively leached, leads to nanoporous structures that have proven useful for many technological applications. These bicontinuous two-phase mixtures are topologically and morphologically complex with spatially varying mean and Gaussian curvatures. The evolution of these structures during coarsening is of considerable technological importance since the morphology of the dendrites and nanoporous structure sets the properties of the resulting material. During coarsening, the total surface area per volume of the mixture decreases, thus resulting in an increase in the size-scale of the two-phase mixture. The evolution of interfacial morphology of these interconnected two-phase mixtures is being studied using large-scale computer simulations. The simulations are used to develop a theory of coarsening in these systems that will elucidate the impact of the complicated morphology found in dendritic and nanoporous systems on the coarsening process. The experiments employ four-dimensional X-ray microtomography, which enables the morphology of the two-phase mixture to be followed in three dimensions and time (an additional dimension). The experiments also serve as a test of simulations and theory of the coarsening process, as well as to provide initial conditions for the simulations. Through these experiments and theory, we aim to develop a comprehensive description of coarsening in these complex and technologically important two-phase mixtures.

36 MATERIALS SCIENCE↗

Applying Anodic Stripping Voltammetry to Complex Wastewater Streams for Rapid Metal Detection (Final Report)

The overall objective of this project is the development of a lab-on-a-chip (LOC) electrochemical sensor capable of accurately measuring heavy metal (lead (Pb), cadmium (Cd), and arsenic (As)) concentrations in complex aqueous streams such as wastewater. The specific goals include: i) identify how heavy metal speciate and transform during the different stages of the wastewater treatment train, and explore pre-treatment methods that will de-complex heavy metals, making them available to ASV, ii) develop appropriate electrodes for ASV using organic/inorganic nanomaterials, and iii) integrate pre-treatment steps and specialized electrodes into an LOC sensor device capable of autonomously determining heavy metal concentrations in complex wastewater streams.

99 GENERAL AND MISCELLANEOUS↗

Visual Modeling for Complex System Valuation: Implementation Guidance

Within the Transactive Systems Program (TSP) at Pacific Northwest National Laboratory (PNNL) the need to incorporate a valuation analysis design early within the research process of transactive energy systems led to development of a valuation methodology. This methodology allows the modeling of economic exchanges within a complex system and supports the evaluation of individual stakeholder economic outcomes in addition to systemwide costs and benefits. The use of visual modeling practices enables the research team to reach common understanding and agreement on the analysis design within the complex system. While this methodology was developed for the valuation of transactive energy systems, it can be applied to any complex system where a granular economic analysis is desired. It allows for the inclusion of equity analyses and ties individual activities and microeconomic outcomes with the systemwide macroeconomic impacts. This document serves as implementation guidance for analysts planning to deploy the methodology within a research study. The appendixes provide specific guidance on how this methodology is deployed within the TSP at PNNL for analysts seeking guidance for deployment within that context.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Tailored Fiber Placement for Complex Preforms

Tailored Fiber Placement (TFP) offers a novel approach to optimize fiber architecture for the fabrication of complex, structural parts not traditionally suitable for advanced composites. This technology not only offers new routes for weight reduction via metal substitution, it also offers cost reduction through minimization of material scrap and reduced labor. This reduction in component weight leads to increased fuel efficiency, and reduced production energy consumption, thereby, helping to achieve the stated IACMI technical goals. This technology leverages centuries of manufacturing development in support of the textile and embroidery industry. One major drawback to this technology is the lack of commercial or non- proprietary structural performance data and robust analytical tools used to optimize fiber architecture and predict performance. This project was structured to utilize common sub-element features to validate analytical performance tools, generate performance data, and gather cost and performance data on components of interest. This project was designed to give industry sponsors the confidence and ability to take full advantage of TFP to fabricate primary, highly loaded structure and integrate features such as metallic fasteners. The project focused principally on the use of high strength carbon fiber, such as T700, and the use of aerospace epoxy resin matrix to primarily support development of new composite applications in vehicle, aerospace, and industrial markets. This project applied previously developed analytical tools to predict the performance of TFP produced parts. This work focused on developing the pipeline to characterize material in order to accurately predict component performance when modifying the TFP print paths and stitch density. This focused on experimental characterization via standardized ASTM testing, alongside experimental testing of more representative service components by testing curved beam strength, beam shear performance, a large scale TFP lug, and ultimately designing a fully TFP clip bracket that reduced weight and cost compared to a traditional metallic component. The new knowledge gained from this program included: 1) development and demonstration of novel analytical tools applied to analysis of TFP preforms; 2) development and demonstration of a building block approach using coupons and sub-elements to optimize the design of a more complex component; 3) demonstration that optimized fiber orientation using TFP can exceed performance of conventional textile composite materials and can open new applications currently limited to metallic components; 4) Demonstration of performance and cost benefits of the TFP process as compared to metallic and conventional textile composites. Recommendations for follow-on work include development of design allowables to assess the impact of high temperature/moisture exposure or saturation during loading, tracking the impact of stitching needle wear on the performance of parts and ability to stitch thicker preforms, using TFP preforms as local reinforcement at areas of bearing or complex loading, and topology optimization of components by tow steering. The expertise developed during the course of this project can be leveraged to provide commercial engineering design and fabrication services using TFP. UDRI is in the process of formalizing their partnership with Spintech, who will serve as the commercialization partner for this technology and provide molding services and deliver finished components to the end user. UDRI will continue to produce the preforms until the economics allow Spintech to procure its own TFP equipment or lease UDRI equipment, at which point UDRI will step away from manufacture and serve as the engineering and design lead on product development.

36 MATERIALS SCIENCE↗

Nuclear decisionmaking, complexity and emerging and disruptive technologies: A comprehensive assessment

The complex interactions of emerging and disruptive technologies (EDTs) could significantly impact nuclear decision-making, particular in an escalating regional conventional conflict. Such conflicts may present governments with a range of nuclear decisions: whether to introduce a nuclear dimension to a crisis, whether to cross the nuclear threshold through limited nuclear use, how to respond to a limited nuclear attack, whether to expand the scope and intensity of initial limited attacks, and whether to escalate to an all-out nuclear war. At each decision point, EDTs create potential risks as well as rewards. EDTs are likely to influence the context for nuclear decision-making and the choices between different courses of action. EDTs could impact the context of nuclear decision-making by improving or degrading situational assessment, the ability to deliberate, and the ability to manage one’s nuclear forces. EDTs could influence the choice between nuclear restraint or escalation by affecting the perceived strategic benefits, escalatory risks, and operational requirements associated with different courses of action. Even though particular combinations of EDTs could precipitate nuclear use in some scenarios, they could encourage restraint in others. The impact and relevance of the same combinations of EDTs might be different at various nuclear decision points. The availability of specific combinations of EDTs at different stages of a conflict would also vary because of the attrition and one-time-use nature of some capabilities. In later stages of a conflict, the decision maker’s confidence in different combinations of EDTs would depend on their previous experience in using them. While the interactions of EDTs are likely to bring additional complexity to a nuclear decision-making process, EDTs are also not the only source of complexity. Broader strategic, military, operational, legal, moral, and emotional factors are also likely to play an important role. These factors may dominate decision-making in a range of potential cases.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

The Geology of The Mt. Simon Sandstone Storage Complex at the Wabash #1 Well, Vigo Co., Indiana (Subtask 7.2, Technical Report)

The Wabash CarbonSAFE project drilled the Wabash #1 stratigraphic test well (ID# 168045) at the Wabash Valley Resources (WVR) IGCC facility in Vigo County, Indiana, to characterize and evaluate the basal Cambrian Mt. Simon Sandstone for commercial-scale CO 2 storage near the site. This report presents an extensive geologic characterization of the Mt. Simon storage complex and relevant data collected from the Wabash #1 well, such as lithologic data collected from cuttings and core, geophysical logging, geomechanical analysis of core samples, and well testing and fluid sampling within the Mt. Simon Sandstone. The Mt. Simon storage complex comprises two major sections: the Mt. Simon Sandstone as the potential reservoir and the overlying Eau Claire Formation as its primary seal. Within the report, an extensive depositional, sedimentological, and geochronologic characterization of the Mt. Simon is included with supportive chapters on the regional geology and the geophysical, petrophysical, and petrologic data collected during the project. An overview of 2D seismic reflection data collected from and around the test well is presented. Also presented are chapters on the characterization of the sealing Eau Claire Formation, including a chapter on the capacity of the primary and secondary seals to the Mt. Simon as well as a chapter on geomechanical testing results of the Eau Claire Formation and Mt. Simon Sandstone. Some of the information discussed in this report was used in the development of static and dynamic geologic models of the Mt. Simon Sandstone storage complex. The static and dynamic modeling of CO 2 injection in the Mt. Simon Sandstone are discussed in a separate report (Dessenberger et al., 2022) under the Wabash CarbonSAFE project.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Methodology for designing Complex Bend lattice

In this note we are discussing the approach of designing the Triple Complex Bend Achromat lattice. The benefits of the Complex Bend (CB) approach include: 1) the promise of reaching ultra-low emittance and, thus, high brightness and 2) compact arrangement of the lattice components, based on grouping several strong focusing and bending poles into a single element, i.e. Complex Bend. In this note, we are presenting an approach of designing the ring lattice from CB elements in a way of minimizing the number of free variables to simultaneously satisfy constraints of low emittance, low chromaticity, long straight sections and maximum of free space inside the lattice.

43 PARTICLE ACCELERATORS↗

The development of novel organomanganese hydration catalysts and uranium oxo-imido complexes to provide insights into redox chemistry and bonding properties

This project is focused on the development of novel Mn complexes that will be useful as hydrolysis catalysts for substrates such as nitriles, esters, and amides. This Mn chemistry will provide a useful platform to develop the capabilities that are necessary to synthesize and manipulate air and moisture sensitive compounds while simultaneously exploring the novel chemistry associated a new class of low-valent metal hydroxide complexes. The primary research objective of the proposed Mn chemistry the synthesis of well-defined Mn hydroxide complexes that will use the nucleophilicity of the hydroxide ligand in an anhydrous environment as a catalyst for desirable organic transformations. Several metal-ligand combinations are explored and have been extended to nickel, ruthenium and iron.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Deciphering controls on metal migration within floodplains: The critical role of redox environments on metal-organic complexes (Final Technical Report)

Our project elucidates the effect of differing hydrologic regimes on nutrient and contaminant dynamics within floodplains, and we explore the impact of varying sources of hydrologic extremes on nutrient-contaminant fate and transport. We use a combination of field measurements and laboratory experiments to examine the relationships between redox conditions, functionality of dissolved organic matter, metal speciation (specifically examining metal-ligand complexes), and nutrient-contaminant fate, particularly during hydrologic extremes. Floodplain biogeochemical variation through climatic extremes and beaver-induced hydrologic variation provide a unique look at controls on nutrient-contaminant fate and transport. Through our work, we have developed a novel approach that provides an unprecedented ability to resolve aqueous metal-organic complexes that reveals metal binding preferences for natural organic matter based on metal-ligand chemistry. We have developed novel methods to separate, quantify, and characterize organic-metal complexes in natural DOM that pair with field experiments comprising floodplains having systematic variation in biogeochemical conditions. We also developed a comprehensive computational approach for molecular characterization of metal-organic species that merges LC-coupled high resolution (HR) mass spectrometry and ICP-MS analysis. Importantly, we show that beaver dams have an outsized influence on hydrologic extremes, dwarfing the impact of climatic variation, that ultimate control biogeochemical conditions and water quality. Additionally, beaver dams impose a hydrologic driver that leads to improved, river water quality by divert water through soils and the hyporheic zone. We further show that iron(III) minerals have a dominant control on carbon mineralization across floodplains independent of hydrologic conditions, and that iron and aluminum associations with organic matter are a controlling factor in carbon mineralization. Ultimately, our work is helping to advancing a robust predictive understanding of how hydrologic changes in watersheds affect water quality and carbon and metal cycling in riparian zones.

54 ENVIRONMENTAL SCIENCES↗

Improved Methods for Modeling Functional Transition Metal Compounds in Complex Environments: Ground States, Excited States, and Spectroscopies

Rapid advances in energy applications require new theory and computational models to provide guidance for interpretation of experimental results and mechanistic understanding. New theory development is necessary to treat systems of increasing complexity, size, and relevance to real applications. Functional transition metal compounds, including molecules, clusters, nanoparticles, surfaces, and solids, provide particular promise for magnetic, optical, and catalytic applications. However, such systems can be exceptionally challenging to model. To make progress in understanding and designing transition metal compounds for energy applications, theory must be able to simulate such systems in complex environments, as well as simulate the spectra of such complex systems to provide direct connections with experiment. Leveraging the independent expertise of the team’s members, this project aimed to make inroads to the theoretical and computational challenges associated with studying transition metal compounds, their reaction chemistry, photophysics and photochemistry, and response to spectroscopic interrogation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Complete Initial Evaluation of Novel Complexants for Tc Holdback for Simplified Single Cycle Separations.

Management of technetium at the back end of nuclear fuel cycle is complicated by its unique physico-chemical character, but must be addressed to due to the environmental, storage and reprocessing challenges of this fission product. In a single-cycle scenario, the recovery and purification of uranium is particularly challenging due to the tendency of a pertechnetate anion to follow uranyl cation. This report summarizes initial studies directed towards finding the solution for technetium management. Two options for controlling technetium’s chemistry in solvent extraction scenarios were studied. Molecular recognition of pertechnetate by aqueous complexants based on guanidinium moieties was compared to redox manipulation of technetium using dihydrazide reagents. Solvent extraction, potentiometric and nuclear magnetic resonance spectroscopy studies were performed. The influence of guanidinium reagents on the liquid-liquid partitioning of technetium is less pronounced, relative to dihydrazides. Strong impact exerted by dihydrazides originates from the technetium-catalyzed decomposition of such compounds which reduces technetium to a tetravalent, non-extractable state. Although this route of technetium management is very effective the destruction of dihydrazides is undesirable. Guanidinium complexants show a more tempered influence on technetium. The effect on the liquid-liquid partitioning of pertechnetate is evident and likely guided by anion recognition due to ion-pair and hydrogen bond formation. Guanidiniums are stable in presence of technetium as evidenced by nuclear magnetic resonance studies. The steady state chemistry of guanidiniums identify this class of aqueous complexants as solid candidates for structure-function pertechnetate recognition studies.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Complexity: from Turbulence to Accelerators to Poetry

Though it may seem intuitive at times, the term 'complexity' is multifaceted, often encompassing various interacting aspects and components that follow local rules. This interaction leads to non-linearity, randomness, collective dynamics, hierarchy, and emergence. The phenomenological complexity found in large accelerators has recently been addressed by the Snowmass’21 Future Colliders Implementation Task Force (ITF). In this presentation, we will provide a concise overview of the mathematical constructs employed to assess hierarchical complexity, summarize the key findings from the ITF analysis, and offer a few examples demonstrating how this approach can be applied to analyze certain literaryclassics.

43 PARTICLE ACCELERATORS↗

Investigating Soil Organic Matter Complexation using Spectral Induced Polarization

Spectral induced polarization (SIP) laboratory experiments were conducted to determine the sensitivity of this method to the formation of soil organic matter (SOM) complexes, with a long-term goal of field-scale monitoring. There are few SIP experiments that have explored this topic, yet understanding the dynamic behavior and interactions of SOM at the field scale could provide insight into soil fertility and health which influences crop yields, microorganisms that degrade organic pollutants, and carbon stabilization. We present the results of three experiments where the iron oxide, ferrihydrite (Fhy), was used to coat different media, and then the OM compound pentaglycine (PG) was pulse injected to form SOM complexes. SIP data was collected during these injections to capture any surface complexation changes. These experiments were performed in 1) a fluidic cell containing a micromodel, 2) a column containing Fhy coated ceramic beads and 3) a column containing Fhy coated Accusand®. Our results show a higher frequency response (defined here as > 1 Hz) in all three experiments, with the largest amplitude response after the first PG injection (Figure S.1). The repeatability of this response is encouraging and supporting data collected on the Accusand® experiment provides preliminary insight into the mechanisms controlling the SIP signatures. Sampling of fluid conductivity $σ_w$ and pH may indicate deprotonation of SOM occurring or rapid adsorption and release of protons from the Fhy sites. However additional experiments are needed to identify and confirm the primary and secondary reactions impacting the SIP response. We are looking towards other opportunities to continue this work, particularly to repeat experiments while collecting supporting datasets.

58 GEOSCIENCES↗

Connecting In Situ Stress and Wellbore Deviation to Near-Well Fracture Complexity Using Phase-Field Simulations

The interactions among in situ stress, rock fabric, wellbore geometry, natural fractures, and other natural or man-made defects create highly complex fracture trajectories in the near-wellbore region, far more intricate than those in the far-field. These near-wellbore complexities are critical for the Utah FORGE project and Enhanced Geothermal Systems (EGS) in general. Frictional pressure loss in the near-wellbore region during stimulation can significantly influence the growth of far-field fractures, while pressure losses during circulation serve as a major source of energy dissipation. Near-wellbore fracture complexities are often observable through image logs, offering valuable insights into in situ stress characteristics. However, leveraging this information requires a high-fidelity model capable of capturing the interplay among the diverse factors influencing fracture behavior.

58 GEOSCIENCES↗

Interpreting T-History Data on Supercooling and Phase Change Enthalpy of a Salt-Hydrogel Complex for Building Thermal Management

Phase change materials (PCMs) are promising materials for storing and discharging latent heat in buildings to regulate the thermal environment. Measurement of salt hydrate PCM thermal performance is often challenging because of supercooling and phase segregation. Though differential scanning calorimetry (DSC) has been widely used to measure thermal properties of various phase change materials, DSC uses milligrams of sample and is unrealistic for predicting large-scale materials performance. The T-history method [1], in contrast, handles higher volumes but the analysis typically requires a lumped capacitance assumption. Here, we report and analyze T-History data on a novel salt-hydrogel complex with high viscosity, that renders low Biot number sample preparation extremely challenging. We re-examine the standard T-history method and compared against DSC data in this complex material. We report details of an experimental setup, built with necessary additions to a controlled environmental chamber. We carefully examine the validity of the lumped capacitance assumption and suggest a modified analysis using a computational approach for reliable data. Experimental parameters such as ramp rate and temperature range of the environmental chamber are considered via computational modeling to understand the effect of ramp rate on supercooling [2]. Finally, we report thermal cycling experiments on the salt-hydrogel complex. Our modified approach to measuring supercooling and enthalpy of fusion at large scales is important in better understanding the performance of phase-change materials at scale for building thermal storage. References: [1] Marin, Jose M, Belen Zalba, Luisa F Cabeza, and Harald Mehling. “Determination of Enthalpy Temperature Curves of Phase Change Materials with the Temperature-History Method: Improvement to Temperature Dependent Properties.” Measurement Science and Technology 14, no. 2 (February 1, 2003): 184–89. https://doi.org/10.1088/0957-0233/14/2/305. [2] Safari, A., R. Saidur, F.A. Sulaiman, Yan Xu, and Joe Dong. “A Review on Supercooling of Phase Change Materials in Thermal Energy Storage Systems.” Renewable and Sustainable Energy Reviews 70 (April 2017): 905–19. https://doi.org/10.1016/j.rser.2016.11.272

thermodynamics↗

Basic Research Needs for Inverse Methods for Complex Systems under Uncertainty

Inverse problems, which aim to infer unknown properties of a system using experimental and observational data, are central to addressing many of the U.S. Department of Energy’s (DOE) most critical scientific and engineering challenges. Accurate, computationally efficient, and data-efficient solutions to inverse problems are essential for advancing DOE mission-critical science drivers, including analyzing data from large-scale experimental facilities, optimizing fusion reactor performance, accelerating materials discovery, enhancing geophysical imaging, improving wildfire predictions, and enabling autonomous systems and digital twins. However, these problems are becoming increasingly complex, often involving nonlinear, highdimensional, and interconnected systems and models that span multiple physics and scales, while relying on data with varying quantity, quality, and information content. Compounding these challenges is the uncertainty inherent in DOE-relevant systems, where errors in inputs, noise in data, incompleteness of data, and discrepancies between models and reality constrain the accuracy and precision of solutions. At the same time, the convergence of recent scientific computing trends—scientific machine learning, artificial intelligence, and computing advances such as exascale computing—is creating unprecedented opportunities for tackling these challenges. The cross-cutting nature of inverse problems, combined with their growing complexity and rapidly evolving data and algorithmic demands, strongly motivates the formulation of a prioritized research agenda to maximize their capabilities and impact. In response to this need, DOE’s Advanced Scientific Computing Research (ASCR) program in the Office of Science convened the Workshop on Basic Research Needs for Inverse Problems for Complex Systems Under Uncertainty in June 2025. This workshop brought together experts across disciplines to identify grand challenges and major opportunities in the field. Through collaborative discussions, the workshop defined transformative research directions aimed at addressing the mathematical, statistical, and computational challenges posed by inverse problems under uncertainty. As a result of these efforts, four priority research directions (PRDs) were identified to guide future research and development in this area. These PRDs, summarized below, represent a roadmap for advancing the foundational science and mathematics of inverse problems, enabling robust, scalable, and uncertainty-aware solutions that are critical for DOE applications.

97 MATHEMATICS AND COMPUTING↗

Y-12 National Security Complex Biological Monitoring and Abatement Program—2024 Calendar Year Report

This report provides the results of the CY 2024 sampling of East Fork Poplar Creek (EFPC) as part of the Y-12 National Security Complex (Y-12) Biological Monitoring and Abatement Program (BMAP). The results are presented in the context of historical trends. The Y-12 BMAP was developed in 1985 to demonstrate that the effluent limits established for Y-12 protected the classified uses of the receiving stream, particularly the growth and propagation of aquatic life (Loar et al. 1989). Over the years, the BMAP has become an important and valuable long-term measure of stream conditions resulting from actions and activities at the Y-12 Complex. The BMAP currently consists of three tasks: (1) bioaccumulation monitoring, (2) benthic macroinvertebrate community monitoring, and (3) fish community monitoring. The benthic macroinvertebrate community monitoring task includes studies to evaluate the receiving stream’s biological integrity annually in comparison with Tennessee Water Quality Criteria following Tennessee Department of Environment and Conservation (TDEC) protocols. In addition to presenting the EFPC biological monitoring results, this report includes results from Comprehensive Environmental Response, Compensation, and Liability Act–funded BMAP programs in Bear Creek and McCoy Branch (presented in Appendixes A and B, respectively), as required in the Y-12 National Pollutant Discharge Elimination System (NPDES) permit. Additional biological testing at the Y-12 Complex includes toxicity testing of select storm drains as required in the NPDES permit. Although toxicity testing is not formally part of the BMAP, toxicity testing results from 2024 are provided in Appendix C.

54 ENVIRONMENTAL SCIENCES↗

Position Papers for Inverse Methods for Complex Systems under Uncertainty Workshop

The ability to solve inverse problems – inferring unknown parameters, structures, or states of a system from observed data – is essential for advancing scientific discovery and innovation capabilities for the DOE mission. Basic research needs and challenges are particularly acute in emerging areas such as the interactive, data-driven, modeling and simulation of digital twins; decision support for experiments at DOE scientific user facilities; and for other complex systems and workflows. Inverse problems are at the heart of understanding and controlling complex systems due to factors such as observational data with varying modalities and fidelities, inherent uncertainties in physical measurements and numerical models, and the computational demands of rapid and high-fidelity simulations. The convergence of recent scientific computing trends – scientific machine learning, artificial intelligence, and computing advances such as exascale computing – is creating unprecedented opportunities. These advancements offer the potential to revolutionize how we approach inverse problems to extract actionable insights with the required level of accuracy and computational efficiency. This workshop and the Call for Position Papers are vital steps in bringing together experts to collectively explore and identify the new computational and mathematical directions needed in inverse methods for complex systems under uncertainty.

97 MATHEMATICS AND COMPUTING↗