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At least 1,063 records · Page 59

Depletion Chain Simplification With Pseudo-Nuclides to Model Decay Effects

This work introduces the novel usage of pseudo-nuclides to model decay effects which are otherwise absent from simplified depletion libraries. Pseudo-nuclides are artificial nuclides which, when added to a simplified depletion library, can preserve quantities of interest such as decay energy release or decay photon activity which are otherwise significantly under-predicted by simplified libraries. Several dozen pseudo-nuclides are capable of accurately modeling decay effects of hundreds of short-lived radionuclides. The computational resources needed to model the decay effects in depletion systems with simplified depletion libraries with pseudo-nuclides are significantly less than those needed when using simplified depletion libraries without pseudo-nuclides. When compared to the similar method of decay heat precursors for a given system, pseudo-nuclides allow for smaller depletion libraries to be generated because of their ability to more accurately model the fission product irradiation effect on decay heat.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

ANTARES: a new IRSN computational chain for safety analysis

Since some years, the IRSN has developed a new project to simulate accurately the interaction between neutronic and thermal hydraulic phenomena. This project called ANTARES (Advanced Neutronics and Thermal-hydraulic for the Analysis of Reactor Safety) couples the thermal hydraulic code CATHARE-3 with the 3D neutronic nodal code PARCS. The purpose of this project is to take the advantage of the complementary of these 2 codes, by the knowledge of the 3D core power distribution in CATHARE-3 (computed by PARCS) and improving the thermal hydraulic boundaries conditions in PARCS. In this way, the IRSN diversifies and enlarges its available tools to perform safety analysis with improved accuracy. The current technique usually adopted in France for the safety demonstrations for Reactivity Insertion Accident (RIA) is the so-called 'conservative' approach, which consists of reducing all the feedback (Doppler and moderator effects) and in modifying some physical quantities in such a way to increase a power peak. For this reason, these facilities ('penalties') have been implemented in ANTARES. In this paper we will give two examples of accidental transients that can be simulated with ANTARES: a Main Steam Line Break (MSLB) and an inadvertent boron dilution event. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

US critical materials strategy: The importance of innovation in obtaining supply chain security

Critical raw materials (CRMs) and/or critical minerals and materials (CMMs) are metals, metal groups, and non-metallic minerals essential for the many modern technologies, including wind turbine, electric vehicles and energy storage systems. Different countries have slightly different metrics for determining criticality. However, broadly speaking, the European Union (EU) and United States (US)both define them as materials that reach or exceed thresholds for both economic importance and supply risk. Furthermore, both organizations have implemented instruments, such as the EU's 2024 Critical Raw Materials Act and the US Department of Energy's (DOE) Critical Minerals and Materials Strategy, to facilitate research and development of CRM/CMM ranging from mineral deposit development to geometallurgy to separations to advanced manufacturing. This talk is aimed at an EU audience to explain the DOE CMM strategy and how it compares to the steps taken by the EU to facilitate progress. Furthermore, this talk takes a geology-centric approach on the challenges geoscientists face and how their roles may change in the future.

58 GEOSCIENCES↗

Effects of Tethered Polymers on Dynamics of Nanoparticles in Unentangled Polymer Melts

Polymer-tethered nanoparticles (NPs) are commonly added to a polymer matrix to improve the material properties. Critical to the fabrication and processing of such composites is the mobility of the tethered NPs. Here, we study the motion of tethered NPs in unentangled polymer melts using molecular dynamics simulations, which offer a precise control of the grafted chain length N g and the number z of grafted chains per particle. As Ng increases, there is a crossover from particle-dominated to tethered-chain-dominated terminal diffusion of NPs with the same z. The mean squared displacement of loosely tethered NPs in the case of tethered-chain-dominated terminal diffusion exhibits two subdiffusive regimes at intermediate time scales for small z. The first one at shorter time scales arises from the dynamical coupling of the particle and matrix chains, while the one at longer time scales is due to the participation of the particle in the dynamics of the tethered chains. The friction of loosely grafted chains in unentangled melts scales linearly with the total number of monomers in the chains, as the friction of individual monomers is additive in the absence of hydrodynamic coupling. As more chains are grafted to a particle, hydrodynamic interactions between grafted chains emerge. As a result, there is a nondraining layer of hydrodynamically coupled chain segments surrounding the bare particle. Outside the nondraining layer is a free-draining layer of grafted chain segments with no hydrodynamic coupling. The boundary of the two layers is the stick surface where the shear stress due to the relative melt flow is balanced by the friction between the grafted and melt chains in the interpenetration layer. The stick surface is located further away from the bare surface of the particle with higher grafting density.

42 ENGINEERING↗

A multiscale anisotropic polymer network model coupled with phase field fracture

The study of polymers has continued to gain substantial attention due to their expanding range of applications, spanning essential engineering fields to emerging domains like stretchable electronics, soft robotics, and implantable sensors. These materials exhibit remarkable properties, primarily stemming from their intricate polymer chain network, which, in turn, increases the complexity of precisely modeling their behavior. Especially for modeling elastomers and their fracture behavior, accurately accounting for the deformations of the polymer chains is vital for predicting the rupture in highly stretched chains. Despite the importance, many robust multiscale continuum frameworks for modeling elastomer fracture tend to simplify network deformations by assuming uniform behavior among chains in all directions. Recognizing this limitation, our study proposes a multiscale fracture model that accounts for the anisotropic nature of elastomer network responses. At the microscale, damage in the chains is assumed to be driven by both the chain's entropy and the internal energy due to molecular bond distortions. In order to bridge the stretching in the chains to the macroscale deformation, we employ the maximal advance path constraint network model, inherently accommodating anisotropic network responses. As a result, chains oriented differently can be predicted to exhibit varying stretch and, consequently, different damage levels. To drive macroscale fracture based on damages in these chains, we utilize the micromorphic regularization theory, which involves the introduction of dual local-global damage variables at the macroscale. The macroscale local damage variable is obtained through the homogenization of the chain damage values, resulting in the prediction of an isotropic material response. The macroscale global damage variable is subjected to nonlocal effects and boundary conditions in a thermodynamically consistent phase field continuum formulation. Moreover, the total dissipation in the system is considered to be mainly due to the breaking of the molecular bonds at the microscale. To validate our model, we employ the double-edge notched tensile test as a benchmark, comparing simulation predictions with existing experimental data. Additionally, to enhance our understanding of the fracturing process, we conduct uniaxial tensile experiments on a square film made up of polydimethylsiloxane (PDMS) rubber embedded with a hole and notches and then compare our simulation predictions with the experimental observations. Furthermore, we visualize the evolution of stretch and damage values in chains oriented along different directions to assess the predictive capacity of the model. In conclusion, the results are also compared with another existing model to evaluate the utility of our model in accurately simulating the fracture behavior of rubber-like materials.

42 ENGINEERING↗

Building Environmental Justice and Equity into the Development of Critical Mineral Industries

The global transition toward low-carbon energy not only means an increase in demand for clean electricity and renewable resources, but also an increase in demand for the critical minerals (CMs) and rare earth elements (REEs) that these technologies rely upon. Indeed, low-carbon energy technologies, such as those used for wind turbines and electric vehicle motors, require significantly more lithium, nickel, cobalt, manganese, graphite, and other CMs than fossil-based energy technologies. The growing demand for new forms of low- carbon energy will necessitate a proportional scale-up of CM and REE extraction and processing. Presently, the majority of extraction and processing activities for CMs and REEs are concentrated in very few countries, primarily in China and the Global South. CM and REE supply chain activities conducted in or controlled by these countries are commonly associated with widespread and well- documented human rights abuses and environmental degradation. As a result of concerns related to supply chain security, worker welfare, and the overall need for additional sources of CMs and REEs, governments worldwide have begun to explore policy pathways for the development of new supply chains. The development of new supply chains for CMs and REEs re s a multifold opportunity to accelerate the global deployment of low-carbon energy fleets, reduce global carbon emissions, build political resilience—and also to enhance policy objectives of environmental justice and equity in the clean energy transition. Fulfilling these policy objectives requires energy producers to navigate a maze of global supply chain policies designed to shape and accelerate the growth of new markets. In the United States, for instance, President Biden recently implemented fiscal and trade policies that incentivize both domestic and global reliance on U.S.-produced CMs and REEs, leveraging key relationships in Asia and Europe to ensure the accelerated buildout of the U.S. supply chain. The Biden Administration’s framework also emphasizes that new supply chains for CMs, REEs, and other low-carbon energy pathways must generate benefits for marginalized and disadvantaged communities, build energy equity, and contribute to the Biden Administration’s vision of environmental justice. present CM and REE supply chains include several stages, including mining, processing, transport, utilization, and disposal, each of which involves different environmental justice considerations and potential injustices. This study explores how technical innovation, paired with responsible community engagement and empowerment, can help inform the development of energy equity and environmental justice at all stages of new supply chains. The study highlights these opportunities on a broad scale. We also lend a specific focus to research at the University of Wyoming School of Energy Resources that aims to guide the development of CM and REE industries in communities with high economic dependence on coal and other fossil fuel industries, identifying pathways to grow a U.S. domestic supply chain by producing CMs from coal, coal by-products, and coal waste streams. These production pathways represent a potential new supply for CMs across the U.S. and elsewhere, thereby enhancing national security and accelerating the widespread deployment of low-carbon energy technologies, while also generating alternative applications for remaining coal reserves and aiding in a just transition for rural energy-producing communities.

Gerace, Selena↗

Robust production of monovalent bispecific IgG antibodies through novel electrostatic steering mutations at the C H 1-C λ interface

Bispecific antibodies represent an increasingly large fraction of biologics in therapeutic development due to their expanded scope in functional capabilities. Asymmetric monovalent bispecific IgGs (bsIgGs) have the additional advantage of maintaining a native antibody-like structure, which can provide favorable pharmacology and pharmacokinetic profiles. The production of correctly assembled asymmetric monovalent bsIgGs, however, is a complex engineering endeavor due to the propensity for non-cognate heavy and light chains to mis-pair. Previously, we introduced the DuetMab platform as a general solution for the production of bsIgGs, which utilizes an engineered interchain disulfide bond in one of the C H 1-C L domains to promote orthogonal chain pairing between heavy and light chains. While highly effective in promoting cognate heavy and light chain pairing, residual chain mispairing could be detected for specific combinations of Fv pairs. Here, we present enhancements to the DuetMab design that improve chain pairing and production through the introduction of novel electrostatic steering mutations at the C H 1-C L interface with lambda light chains (C H 1-C λ ). These mutations work together with previously established charge-pair mutations at the C H 1-C L interface with kappa light chains (C H 1-C κ ) and Fab disulfide engineering to promote cognate heavy and light chain pairing and enable the reliable production of bsIgGs. Importantly, these enhanced DuetMabs do not require engineering of the variable domains and are robust when applied to a panel of bsIgGs with diverse Fv sequences. We present a comprehensive biochemical, biophysical, and functional characterization of the resulting DuetMabs to demonstrate compatibility with industrial production benchmarks. Overall, this enhanced DuetMab platform substantially streamlines process development of these disruptive biotherapeutics.

60 APPLIED LIFE SCIENCES↗

Ionic Liquid‐Driven Modulation of DNA Brush Morphology on Nanoparticle Surfaces

Here, the morphology of DNA is strongly influenced by its surrounding environment, including factors such as pH, salt type and valency, and the presence of polymers. Inorganic salts are known to reduce the DNA chain length through mechanisms like electrostatic screening and ion bridging. In contrast, ionic liquids, a new class of organic salts, have previously been found to increase the DNA chain length, indicating a distinct mode of interaction between the ionic liquid and DNA chains. This study utilizes self-assembled DNA-AuNPs as a model system to examine changes in the DNA chain morphology and the nanoscale interaction mechanisms in an ionic liquid environment. The DNA chain lengths are measured in solution using X-ray scattering measurements at varying concentrations of two imidazolium ([$BMIM$] acetate and [$EMIM$] acetate) based ionic liquids. Additionally, Molecular Dynamics (MD) simulations are performed mimicking the experimental system. Our results suggest an interplay of electrostatic and groove-binding interactions governing the DNA chain morphology, which depends on IL concentration and the composition of the DNA chains. It has been found that for DNA chains with majority ssDNA, electrostatic interaction dominate, however with increasing composition of double strands, the DNA chains exhibit compaction due to a non-electrostatic hydrophobic groove-binding mechanism.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Effect of reaction media on hydrogenolysis of polyethylene plastic waste: Polymer-surface interactions in small alkane/polymer blends

The polymer reaction media and its properties can be altered by recycling a fraction of liquid products or adding alkane solvents. Less clear is whether this strategy affects hydrogenolysis. Herein, we investigated the effect of short-chain alkanes C n consisting of n carbons (n=8, 16, and 32) on the upcycling of high-density polyethylene (HDPE) plastic waste to lubricant-range products over Ru/TiO 2 catalysts by multiscale simulations and experiments. First, we trained a force field for polymer/surface interactions on a Ru 22 nanoparticle (NP) supported on TiO 2 . Using replica exchange molecular dynamics simulations, we studied the effect of small hydrocarbons on the adsorption of a surrogate polymer, C 142 , on the catalyst. We found segregation of long chains (C 142 ) at the catalyst surface due to the enthalpy gained by adsorbing more C-C bonds of the long chains, compensating for entropic losses upon adsorption. Short-chain molecules decrease the adsorbed carbons of long chains on the Ru NP due to blocking Ru active sites. Compared to the bulk chains, competitive adsorption results in a broader, heavy-tailed distribution of end-to-end distance of adsorbed chains. Our experiments demonstrated that catalyst activity declines significantly beyond simple dilution due to changes in polymer adsorption, and tuning the reaction media by creating suitable blends impacts hydrogenolysis. Density distributions for a 50:50%wt mixture of PP and PE show that PE chains are segregated at the surface, so they are prone to C-C bond breaking much faster than PP chains. H/D exchange experiments show preferential deuteration of PE, while CH 3 groups of PP remain undeuterated. Furthermore, this may be explained by the preferential sorption of PE over PP, leading to specific distribution in the polymer blend.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗