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At least 55 records · Page 3

Coarse-Grained Simulations of Polyrotaxane Hydrogels under Quiescent and Shear Conditions

Cyclodextrin-based polyrotaxanes (PR) form hydrogels in water through cyclodextrin (CD) aggregation and crystallization. These networks can break under shear flows, making them versatile platforms for extrusion-based 3D printing. To optimize the material properties of 3D-printed PR gels, a microscopic understanding of the structural evolution during 3D printing is necessary. Here, we employ coarse-grained (CG) simulations to reveal the PR assembly process at the molecular level. Our simulations reproduce the experimental crystal morphologies of PR at varying concentrations and chain lengths under quiescent conditions. Using nonequilibrium simulations, we show shear flow ruptures crystalline domain connectivity in PR gels and stacks the lamellae in the gradient direction, allowing the materials to flow during 3D printing. After the cessation of flow, the anisotropic crystal alignment and absence of available dangling PR diminish the intercrystal connectivity. The printed materials are therefore mechanically weaker than the pristine hydrogels, in agreement with experimental results. Nonetheless, by relating the microscopic structural evolution with viscoelastic properties of PR gels and solutions, we elucidate how flow conditions and sample composition affect the 3D printing performance of PR hydrogels.

Smith, Cameron D. [Dartmouth College, Hanover, NH

Bridging microscopic dynamics and rheology in the yielding of charged colloidal suspensions

The yielding of soft materials is critical to many natural and industrial processes, yet experimental insights into microscopic aspects of yielding are limited. This study combines angle X-ray scattering, X-ray photon correlation spectroscopy, and in situ rheology (Rheo-SAXS-XPCS) with fast lubrication dynamics simulations to examine how interparticle interactions influence yielding in charged colloidal suspensions. By tuning attraction through salt addition, we compare repulsive and attractive systems under deformation. Repulsive suspensions yield uniformly with Andrade-like creep and minimal structural change. In contrast, attractive suspensions show complex behaviors, including shear banding, delayed yielding, and resolidification, governed by transient dynamics at shear band interfaces. These results directly link microscopic particle dynamics to macroscopic flow and demonstrate how interaction potentials control rheological behavior. This work offers a framework for designing soft materials with tailored properties for applications in coatings, food processing, drug delivery, and other technologies requiring precise mechanical control.

Molecular Dynamics Simulation

Toward Rapid Actinium-225 Purification via Membrane Adsorbers with Covalently Tethered Diglycolamide Ligands

Extractive diglycolamide (DGA) resins are used in several state-of-the-art techniques for purifying 225 Ac, a promising radiometal for targeted alpha therapy. Unfortunately, separation processes that rely on resins are often limited to slow flow rates, high elution volumes, and long processing times. Membrane adsorbers functionalized with DGA ligands are an alternative separation material that may overcome these challenges. This work presents (1) the synthesis of an aminated tetrahexyldiglycolamide ligand, (2) the covalent tethering of the ligand to electrospun poly(vinylbenzyl chloride) fiber mats, and (3) the adsorption and desorption of La(III) and 225 Ac. Chemical and physical characterization supports the covalent tethering of the ligand to the fiber mat, as well as the preservation of the fiber surface area and porosity after functionalization. Equilibrium adsorption experiments were performed with stable La(III) and radioactive 225 Ac. Trends in affinity are consistent between commercial resins and the synthesized membrane adsorbers; however, the Langmuir constants and the maximum binding capacity of the membrane adsorbers were generally lower than the resins. Despite these differences, the modeled selectivity for an equimolar solution of La(III)/ 225 Ac in 10 M nitric acid is 57. Furthermore, 225 Ac is rapidly desorbed from the fibers in 10 M nitric acid (<20 min). The La(III)/ 225 Ac selectivity and rapid 225 Ac desorption indicate this class of materials is promising for rapid radioanalytical separations.

07 ISOTOPE AND RADIATION SOURCES

Beam Shaping and Oscillation for Metals Additive Manufacturing

Additive Manufacturing (AM) is pivotal for next-generation industrial manufacturing but is hampered by process control challenges leading to unwanted defects and sub-optimal material properties. Our research builds on prior work that utilized beam oscillation techniques to mitigate these issues (Wu et al., 2023). We focus on investigating the influence of beam oscillation frequency on melt pool dynamics, utilizing in-situ synchrotron material characterization from the ESRF (Chen et al., 2026). Preliminary findings indicated that beam oscillation results in unique fluid flow patterns and enhanced melting stability. These findings suggested the possibility of optimized AM process control, including minimized defects and tailored thermal histories. We proposed further research to explore the effects of beam oscillation frequencies comprehensively, using the in-situ characterization capabilities at the ESRF. The goal was to quantify this relationship, offering a pathway to more precise AM process control and optimization. Our research is expected to offer new scientific insights into the fluid mechanics and thermal behaviour in AM, contributing to its broader applicability and commercial viability.

36 MATERIALS SCIENCE

Rules for the crystallite size and dislocation density evolution in phases during α-ω transformation in Zr under high-pressure and severe plastic flow

The first in-situ X-ray diffraction (XRD) study of the evolution of the crystallite size and dislocation density in phases during plastic strain-induced phase transformation (PT) is performed utilizing α-ω PT in strongly pre-deformed commercially pure Zr as an important example. Rough diamond anvils (rough-DA) are introduced to intensify all occurring processes during heterogeneous compression of Zr in a diamond anvil cell (DAC). The main rule is found that during α-ω PT the crystallite size and dislocation density in ω-Zr depend solely on the volume fraction of ω-Zr and are independent of pressure, plastic strain tensor, its path, and initial nanostructure. Crystallite size in ω-Zr increases from 10 to 60 nm during the PT, while dislocation density reduces from 1.83×10 15 /m 2 to 0.6×10 15 /m 2 . Rough-DA produce a steady nanostructure in α-Zr before PT with smaller crystallite size and larger dislocation density than smooth-DA, leading to a reduction of the minimum pressure for α-ω PT to a record value 0.67 GPa, 9 times smaller than under hydrostatic loading and 5.1 times lower than the phase equilibrium pressure. In addition to strain, the kinetics of strain-induced PT unexpectedly depends on time. Also, strain-controlled part of kinetics is zero order, in contrast to the first-order kinetics with smooth-DA. The obtained results open a new window for understanding the mutual effects of nanostructure evolution and PT during severe plastic flow in various technological and natural processes. In conclusion, they may bring up economic strategies of producing nanocomposites and single-phase nanostructured materials with optimal properties.

Crystalline size

Simulations of the fault current limiting operation of a long-length REBCO CORC ® superconducting cable cooled by helium gas

Conductor-on-round-core (CORC®) cables composed of rare-earth-barium-copper-oxide high-temperature superconducting (HTS) tapes are of great interest for power transmission applications due to their many advantages such as high power density, light weight, and low loss. Closed circulation loops of cryogenic helium gas can be used to cool HTS cables down to low temperatures to significantly improve their current-carrying capacity. Coupled circuit-electromagnetic-thermal finite element simulations implemented in the COMSOL Multiphysics package were developed, validated, and then used for simulating the fault current limiting (FCL) performance and the cooling processes of an 8-layer CORC® cable cooled with a flow of cryogenic helium gas. In the simulations, the temperature dependence of the electrical and thermal properties of all component materials is implemented for improved accuracy. To overcome computational challenges caused by the considerable difference in geometrical scales (i.e. few-µm-thick HTS layers versus 10 m-long HTS cable), the model is divided into two separate simulations. The first simulation is performed on the transverse cross-section of the cable to calculate the electric field, heating power and temperature rise in each component of a CORC® cable during FCL operation. The heating power calculated in the first simulation is transferred to the second model to simulate the cooling of a 10 m-long cable after the fault is cleared. The effect of the helium gas flow rate on the cooling process is also investigated to develop strategic approaches for optimizing cooling systems for HTS cables with FCL capability. The simulations indicated that a 40 ms fault with a voltage drop of 20 V m −1 along the cable can result in a temperature increase from 60 K to about 165 K inside the cable, and it takes about 500 s to cool the cable back to nearly 60 K with a flow of cold helium gas at a rate of 5 g s −1 .

24 POWER TRANSMISSION AND DISTRIBUTION

Process for the Recovery of Actinide and Lanthanide Oxides via Thermal Decomposition and Calcination of Loaded Diglycolamide Resin

Diglycolamide (DGA) resin, a product produced by Eichrom Technologies, Inc. employs TODGA (N,N,N',N'-tetraoctyldiglycolamide) as the active extractant, which will be used by Savannah River National Laboratory to extract trivalent actinides and lanthanides from dissolved irradiated Mark-18A targets. The final form of the extracted material will be an oxide suitable for shipment. A two-step process was developed and validated for the direct recovery of actinides and lanthanides loaded on I-grade DGA resin as nitrates by thermally drying and decomposing resin loaded with Nd(III), a surrogate for trivalent actinides and lanthanides, under inert conditions followed by calcining the resultant residue in air to provide an oxide product. Further, a stepwise heating profile up to 385°C under argon gas flow resulted in 85% to 89% mass loss during the resin drying and decomposition step, and calcination of the resultant Nd-loaded resin residue provided an overall material mass loss of ≥ 98%. Recoveries from resin saturated with Nd(III) from 7 M and 0.35 M nitric acid subjected to this process were 30.7 mg and 27.6 mg Nd/g dry resin, respectively, representing an average of 96.1% of Nd retained in the resin bed.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA

A code-to-code benchmark for magneto-convection in a horizontal duct

Liquid metals and magnetic fields are used in many technical applications such as metallurgy, crystal growth and nuclear fusion reactors. When an electrically conducting fluid moves in a magnetic environment, electric currents and electromagnetic forces are generated that affect velocity and pressure losses in the flow. These magnetohydrodynamic (MHD) interactions have to be investigated to optimize the engineering processes. The characteristics of MHD flows depend on the geometrical configuration, the strength of the applied magnetic field, the electrical properties of fluid and structural materials and the thermal conditions. In the so-called blankets for fusion reactors, where liquid metals are used to breed the plasma fuel component tritium and to extract the generated heat, magneto-convective flows play a crucial role in determining heat and mass transfer. Therefore, the availability of numerical codes to simulate this type of flow is mandatory and their validation is a necessary step to guarantee the reliability of the results. For that reason, a benchmark problem has been defined to simulate liquid metal flows in a horizontal rectangular duct heated from below and exposed to a non-uniform magnetic field. Results obtained by five research groups using different codes are compared.

benchmark

Thermodynamic Limits of Redox-Based Thermochemical Processes (REDOTHERM)

Solar thermochemical fuel production is a potential pathway for the production of sustain liquid drop-in fuels, which can help decarbonize the aviation and maritime sectors. In an attempt to analyze the commercial viability of this technology, several studies have been conducted, including system and technoeconomic analysis (TEA) modeling. However, most studies to date simply assume a given redox reactor efficiency, which is significantly higher than demonstrated values to date. While it is widely recognized that utilizing a counter-current flow (CF) configuration could increase the redox reactor efficiency, an over-simplification in the thermodynamic modeling may lead to unphysical results which has been included in multiple publications. The fact that the solar redox reactor is the least developed component in the process chain makes it hard to identify technology gaps and evaluate pathways to deployment at scale using this approach. In this work, a thermodynamic model for a moving oxide system has been developed, in a general form that allows to analyze the system for different redox-active materials, under a wide range of operating conditions, for both parallel and countercurrent flows. The model capabilites are demonstrated, and the model's code will be shared as an open-source on GitHub in the next few months.

chemical looping

Capability Building Progression of an Insider Threat Mitigation Program at an International Research Reactor

The nuclear industry recognizes the difficulties involved in developing effective managerial and leadership skills in a highly technical and proficient workforce such as that found in nuclear facilities. Implementing an insider threat mitigation program (ITMP) within the nuclear industry is a complex and ongoing process that demands a comprehensive understanding of human behavior, an organization’s security culture, and rigorous regulatory requirements yet also accounts for facility characteristics, physical security, material flow, and activities involving nuclear material. Given the high-consequence nature of research reactor operations, even minor lapses can lead to safety, security, and reputational risks. An effective ITMP requires a defense-in-depth approach that incorporates behavioral analysis, robust vetting procedures, continuous monitoring, and cross-disciplinary coordination. It must also promote a culture of vigilance and accountability at all levels up to and including executive leadership but be flexible enough to adapt to evolving global threats and technological advances. Insider threat mitigation is not a one-time effort but rather a sustained commitment to excellence in safety and security. Establishing a culture in which personnel proactively report incidents and issues that could affect nuclear safety and security is vital to maintaining a safe and secure operational environment. This document was developed to guide senior management and research reactor organizations in creating comprehensive programs to effectively manage and mitigate insider threat behaviors and actions. It focuses on the key pillars of an effective ITMP, including the national legal framework, security culture, preventive and protective measures, cyber security, and performance evaluation. By using a systematic approach during implementation, facilities can foster environments conducive to insider threat detection and support long-term program sustainability. The document also provides strategies for improving communication across all levels of an organization, helping to eliminate barriers that hinder the development of robust ITMPs and enhance overall security culture. In today’s organizations, the concept of leveraging safety and security culture lessons to facilitate knowledge transfer is rapidly evolving to expedite insider threat management and security culture improvements. This document outlines the rationale for evaluating an ITMP based on national customs, culture, and stakeholders. The elements are all germane to reliability and trustworthiness and relate to security concerns that states may encounter. The document focuses not only on individual perceptions regarding security issues and capability building but also on team building and how to resolve concerns. The implementers of a facility’s ITMP may zero in on indicators of insider threats within their enterprise. This material will benefit organizations when it is applied using a systematic and structured approach as demonstrated throughout the document.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P

DECOVALEX-2023: Task B Final Report

In all repository concepts for the geological disposal of radioactive waste, an engineered barrier system (EBS) is used to encapsulate the waste canister, or, to act as borehole or gallery seals. These systems are often based on bentonite clays due to their low permeability and high swelling capacity enabling the closure of engineering voids. However, in all repository concepts gases will be generated through the corrosion of metallic materials (under anoxic conditions), the radioactive decay of waste and the radiolysis of water. Thus, understanding the processes and mechanisms controlling the advective movement of gas (as a discrete phase) in clay-based materials is a key aspect when assessing the impact of gas flow in a repository safety case.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W

Methane pyrolysis by Joule heating for graphitic carbon and hydrogen production

The global energy transition toward sustainability requires technologies that can decarbonize energy carriers and fuels while producing valuable materials. Methane, a primary component of natural gas, is both a high-energy-density fuel and a significant greenhouse gas. This study reports an approach for methane pyrolysis utilizing Joule heating within the deposition substrate to drive the endothermic reaction. With electric current passing through a resistive porous carbon cloth, heat is generated to break C-H bonds of methane molecules. Here, the decomposition of methane as it flows through the cloth results in hydrogen production and the formation of conformally layered graphite around the carbon fibers. The effects of input power, chamber pressure, feedstock flow rate, and process duration on hydrogen and graphite production are characterized via in situ mass spectrometry and laser absorption spectroscopy, resulting in methane conversion rates up to 88%, with hydrogen and carbon yields of 82% and 72%, respectively. Material characterization verifies uniform high-quality graphite deposition, with a Raman I D /I G ratio of 0.1 and 3.38 Å d-spacing. This Joule heating method for catalyst-free methane pyrolysis offers the potential for advancing hydrogen production technology by simultaneously producing valuable materials such as solid graphite, thus enhancing the economic viability of the fuel decarbonization process.

Energy Resources

Near-Real-Time Material Tracking: Combining Vis–NIR Spectroscopy with Flow Sensing for Accurate Nd(III) Quantification

A fiber-optic visible–near-infrared (vis–NIR) absorption spectroscopy and flow sensor system has been developed for near-real-time tracking of Nd mass in the effluent stream from a column in a fume hood. The approach leverages two unique data streams and a partial least-squares regression (PLSR) model trained on vis–NIR absorption spectra of Nd(III) (0–1.5 M) in 1 M HNO 3 . In-line volumetric flow rate and vis–NIR spectra are measured in sequence after a chromatography column. The time stamps from each data stream are then synchronized, which allows integrated volumes to be combined with Nd(III) molarities predicted by a PLSR model to accurately calculate the Nd mass flowing through the column. This integrated measurement provides instantaneous mass flow and accumulates these data over time to obtain the total mass processed. The methodology developed in this study contributes critical technical infrastructure to improve monitoring capabilities to support chemical separations and the production of strategic materials and isotopes.

Irvine, Sawyer B. [Oak Ridge National Laboratory (

Resin Testing and Modeling for Optimal Composite Processing

Polymer composites have properties such as high strength and stiffness, low weight, good thermal and chemical stability, as well as impact and abrasion resistance that make them ideal for high-performance applications. The chemistries of these materials are continuously improving, so determining their properties is vital for successfully producing them and achieving the desired results. Multiple methods can be employed to monitor characteristics such as heat flow, weight, dimension, and modulus as a function of time and temperature. By analyzing this information, models can be developed to predict outcomes of parameters not tested for. In one application, materials proposed for wet filament winding and the production of high pressure vessels can be analyzed to verify they will have the necessary low viscosity for good fiber wetting and long pot life for the extended handling inherent to this process. Such data about a prospective system provides valuable information on how that material could ultimately be processed to yield the desired part.

36 MATERIALS SCIENCE

Fluid Mechanics Challenges in Direct-Ink-Writing Additive Manufacturing

Direct-ink writing (DIW) has rapidly become a versatile 3D fabrication method due to its ability to deposit a wide range of complex fluids into customizable 3D geometries. This review highlights key fundamental fluid mechanics and soft matter challenges across the different stages of the DIW printing process. The rheology of fluids and suspensions governs the flow behavior through narrow nozzles, posing questions about extrudability, confined flow dynamics, and clogging mechanisms. Downstream, the formation and deposition of extruded filaments involve extensional flows and potential instabilities, while postdeposition dynamics introduces complexities related to yield stress and structural stability. These stages are inherently interdependent, as optimizing material composition without considering filament stability risks compromising the final structure. As DIW applications expand through advanced ink formulations, developing fundamental fluid mechanics frameworks is essential to replace trial-and-error approaches with predictive design methodologies to enable more precise control and improved reliability of the printing process.

3D printing

Enhancing supply resilience for critical materials: case study of gallium supply in the United States

Accelerating energy technology development will increase demand for critical raw materials, such as gallium, that enable clean energy technologies. Processing of gallium is concentrated in mainland China (98 % of global production in 2023), resulting in high supply risks for importing countries. To investigate pathways for more resilient supply, we develop a material flow analysis and apply it to the United States, showing the impacts of future domestic primary raw material production and end-of-life (EoL) product recycling on reducing import reliance of raw gallium metal. We complement this analysis with a techno-economic assessment of North American gallium production costs under various demand growth scenarios. Our results indicate that sufficient domestic feedstocks exist to meet U.S. demand under most scenarios by 2035, while EoL recycling can supply up to 50 % under a low-demand growth scenario. Domestic primary production shows significant cost advantages over gallium recycling.

Cost analysis

Quantifying Trapped Powder in Electron Beam Powder Bed Fusion

Abstract Electron beam powder bed fusion (PBF-EB) shows great potential for manufacturing complex parts including those with internal cavities for heat exchanger, manifold systems, or energy absorption purposes. PBF-EB allows for the manufacture of channel geometries without the need for support structures. Due to the nature of the powder spreading process, powder feedstock is often trapped in intentionally manufactured cavities. This trapped powder can often be difficult to remove and can disturb the intended flow of fluid through the cavity or damage downstream components in its use case. These trapped powder particles present a risk of contamination and component failure if not completely evacuated. Ti6Al4V is a choice material for aerospace applications due to its high strength to weight ratio and its composition as a nonferrous metal; however, in weight sensitive applications excess entrapped powders or powders loosely attached to the surface could cause undesirable weight increases. The inherent spreading process of PBF-EB is different than laser powder bed fusion (PBF-LB) in its operational temperature, sintering. In addition, PBF-EB is less commonly studied in literature compared to its PBF-LB counterpart, and as a result the complexity of the semi-sintered powder and its spreading behavior are not well understood. Prior work has investigated the difficulty in removing trapped powder from PBF-EB, but these studies do not address how to quantify the amount of trapped powder in the cavity. Thus, an accurate method to measure the amount of trapped powder in the cavity must be investigated. In this work, Ti6Al4V coupons were manufactured with horizontal and vertical cavities of three different sizes. Archimedes testing allows for the determination of density differences caused by porosity and trapped powders by measuring mass and volumetric dispersion. Computed tomography (CT) is well suited for segmenting the internal structure and features of a part and has been studied for applications including voids, porosity, and dross. Thus, CT was explored as a method for evaluating trapped powder content in this work. The volumetric representation of the segmentation of the reconstructed CT volume can vary greatly depending on the input filter and thresholding methods. In this study, four different types of segmentation approaches were evaluated to determine the best approach for segmenting the volume as compared to an operator labeled ground truth. The percentage density results from the Archimedes testing were compared to the volumetric percent density from the computed tomography approach. Differences in packing density between two different internal channel features were investigated. Overall, this work sought to validate the use of computed tomography for the detection of trapped powders and present a framework for volumetric segmentation.

Johnstone, Brian

Contaminant Investigation and Pre‐Processing Opportunities for Textile‐To‐Textile Recycling

Millions of metric tons of textiles are landfilled or incinerated each year in the United States, with less than 1% of textiles recycled into new clothing or fabrics. To counter this trend, a growing number of companies and researchers are exploring how a circular economy can be applied to support textile‐to‐textile recycling. A significant barrier they face comes down to quickly and efficiently extracting pure feedstock material from post‐consumer garments that feature a mix of natural and synthetic fibers. Textile recyclers prefer pure feedstocks, as working with mixed sources typically means lower throughput, higher risk of equipment failure, and diminished business margins. To facilitate a circular economy for textiles, methods, and technologies are needed that can efficiently separate out materials and contaminants from end‐of‐life textiles to increase the flow of pure feedstocks to recyclers. This paper summarizes findings from interviews with a cross section of textile recyclers and from a review of literature to define basic feedstock requirements. In addition to our qualitative research, we deconstruct a bale of post‐consumer textiles and analyze them using computer‐vision imaging, Fourier transform infrared spectroscopy (FTIR), and machine learning. The resulting data are used to set system‐level design inputs for an automated contaminant removal system to process post‐consumer clothing into appropriate feedstocks for recycling. To set the system's levels for automated real‐time near‐infrared analysis, we identify the minimum percentage of primary material that any single garment in a load of used clothing must contain for the average of the full output stream to meet the target purity levels of recyclers. Here, the envisioned automated system can also address undesirable trace materials that might contaminate the processed stream by using imaging cameras coupled with artificial intelligence to identify sections of clothing for de‐trimming. Proof‐of‐concept machine learning algorithms are evaluated to locate and identify trims or garment areas with hidden contaminant materials. Integrating these methods into automated textile cutting systems can provide a cost‐effective means for increasing feedstock purity from used clothing, which can advance circularity for textiles by helping recyclers to reach production volumes and quality targets that were not possible solely with manual dismantling operations.

Parsons, Ryan [Rochester Institute of Technology,