Proof of concept for rational design of hepatitis C virus E2 core nanoparticle vaccines
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He, Linling↗
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Advanced Pt-Based Core–Shell Electrocatalysts for Fuel Cell Cathodes
Proton-exchange membrane fuel cells (PEMFCs) are highly efficient energy storage and conversion devices. Thus, the platinum group metal (PGM)-based catalysts which are the dominant choice for the PEMFCs have received extensive interest during the past couple of decades. However, the drawbacks in the existing PGM-based catalysts (i.e., high cost, slow kinetics, poor stability, etc.) still limit their applications in fuel cells. The Pt-based core–shell catalysts potentially alleviate these issues through the low Pt loading with the associated low cost and the high corrosion resistance and further improve the oxygen reduction reaction’s (ORR’s) activity and stability. This Account focuses on the synthetic strategies, catalytic mechanisms, factors influencing enhanced ORR performance, and applications in PEMFCs for the Pt-based core–shell catalysts. We first highlight the synthetic strategies for Pt-based core–shell catalysts including the galvanic displacement of an underpotentially deposited non-noble metal monolayer, thermal annealing, and dealloying methods, which can be scaled-up to meet the requirements of fuel cell operations. Subsequently, catalytic mechanisms such as the self-healing mechanism in the Pt monolayer on Pd core catalysts, the pinning effect of nitrogen (N) dopants in N-doped PtNi core–shell catalysts, and the ligand effect of the ordered intermetallic structure in L10-Pt/CoPt core–shell catalysts and their synergistic effects in N-doped L10-PtNi catalysts are described in detail. Additionally, the core–shell structure in the Pt-based catalysts have two main effects for enhanced ORR performance: (i) the interaction between Pt shells and core substrates can tune the electronic state of the surface Pt, thus boosting the ORR activity and stability, and (ii) the outer Pt shell with modest thickness can enhance the oxidation and dissolution resistance of the core, resulting in improved durability. We then review the recent attempts to optimize the ORR performance of the Pt-based core–shell catalysts by considering the shape, composition, surface orientation, and shell thickness. The factors influencing the ORR performance can be grouped into two categories: the effect of the core and the effect of the shell. In the former, PtM core–shell catalysts which use different non-PGM element cores (M) are summarized, and in the latter, Pt-based core–shell catalysts with different shell structures and compositions are described. The modifications of the core and/or shell structure can not only optimize the intermediate-binding energetics on the Pt surface through tuning the strain of the surface Pt, which increases the intrinsic activity and stability, but also offer a significantly decreased catalyst cost. Finally, we discuss the membrane electrode assembly performance of Pt-based core–shell catalysts in fuel cell cathodes and evaluate their potential in real PEMFCs for light-duty and heavy-duty vehicle applications. Even though some challenges to the activity and lifetime in the fuel cells remain, the Pt-based core–shell catalysts are expected to be promising for many practical PEMFC applications.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Magnetostrictive loss reduction through stress relief annealing in an FeNi-based metal amorphous nanocomposite
FeNi-based metal amorphous nanocomposite alloys are emerging soft magnetic materials with promise for high-speed motor applications. Here we demonstrate a technique to optimize magnetic properties in toroidal cores wound from strain annealed (Fe 70 Ni 30 ) 80 Nb 4 Si 2 B 14 amorphous metal ribbon (AMR). In-line strain annealing (SA) of the AMR yields a strip permeability that monotonically decreases with increasing SA tensions. After winding into toroidal cores, dramatic changes in magnetic properties are observed and determined to be of magnetostrictive origin. A procedure to re-anneal wound toroidal cores to reduce hysteresis and reverse magnetostrictive effects is developed inclusive of casting curvature effects. Here, we investigate re-annealing temperatures between 300 – 470 °C for cores produced from each SA condition. Magnetic core loss, W L , coercivity, H c , squareness ratio, K r , and permeability, µ r , are measured as a function of (stress relief) re-annealing temperature to optimally achieve W 1T,400Hz = 0.51 W/kg, H c = 2.42 A/m, K r = 0.22, and µ r = 35,300.
36 MATERIALS SCIENCE↗
Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations
State-specific orbital optimized approaches are more accurate at predicting core-level spectra than traditional linear-response protocols, but their utility had been restricted due to the risk of "variational collapse" down to the ground state. We employ the recently developed square gradient minimization algorithm to reliably avoid variational collapse and study the effectiveness of orbital optimized density functional theory (DFT) at predicting second period element 1s core-level spectra of open-shell systems. Several density functionals (including SCAN, B3LYP, and ωB97X-D3) are found to predict excitation energies from the core to singly occupied levels with high accuracy (≤0.3 eV RMS error) against available experimental data. Higher excited states are, however, more challenging by virtue of being intrinsically multiconfigurational. We thus present a configuration interaction inspired route to self-consistently recouple single determinant mixed configurations obtained from DFT, in order to obtain approximate doublet states. This recoupling scheme is used to predict the C K-edge spectra of the allyl radical, the O K-edge spectra of CO + , and the N K-edge of NO 2 with high accuracy relative to experiment, indicating substantial promise in using this approach for the computation of core-level spectra for doublet species [vs more traditional time dependent DFT, equation of motion coupled cluster singles and doubles (EOM-CCSD), or using unrecoupled mixed configurations]. Finally, we also present general guidelines for computing core-excited states from orbital optimized DFT.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Review of Tools for Modeling Core Radial Expansion in Liquid Metal-Cooled Fast Reactors
Core radial expansion in liquid-metal cooled fast reactor systems is a well-known phenomenon that produces strong reactivity feedback effects. It is crucial from a safety standpoint to design a reactor with the proper core restraint system to guide expansion of the fuel assemblies into a formation that produces negative reactivity feedback in accident conditions. However, the modeling of core radial expansion and its associated reactivity feedback is extremely challenging. Liquid metal-cooled fast reactor designers (both industry and commercial) have pointed to improved modeling of core radial expansion as a key modeling challenge for these types of reactors. The Department of Energy Nuclear Energy Advanced Modeling and Simulation (DOE-NEAMS) program has an important role to play in helping to develop a robust, predictive tool for this phenomenon. A literature review has been performed to identify current simulation capabilities applicable to the prediction of core radial expansion in liquid metal-cooled fast reactors and the resultant reactivity feedback effects. An overview as well as a detailed description of the multi-physics phenomena underlying core radial expansion is given in the first two chapters. The objective of this report is to identify existing software that has been or could be applied to the core radial expansion problem, and then to identify possible paths to develop a robust, coupled Multiphysics tool for advanced analysis, in which all three physics (radiation transport, structural mechanics, thermal fluids) are taken into account considering feedback effects from each physics to the other. Several computer codes and workflows have been developed in the United States and abroad to perform individual aspects of radial expansion calculations or to perform loosely coupled analysis. No code system currently exists which tightly and robustly couples the neutronics, thermal hydraulics, and thermal mechanical physics with enough detail to fully resolve the complex core radial expansion reactivity feedback effects. The future availability of such a code system is of vital importance to fully understanding the reactivity feedback effects that occur due to radial expansion, and consequently to optimizing the design of the core restraint system. A potential code development path forward using MOOSE-based tools is suggested in order to leverage the natural tight coupling and robustness of MOOSE-based applications. Additionally, potential gaps for modeling and common assumptions are listed which require further investigation to ensure accuracy for prediction of deformations.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Assessment of MOOSE-Based Tools for Calculating Radial Core Expansion
Radial core expansion in liquid-metal cooled fast reactor systems is a well-known phenomenon that produces strong reactivity feedback effects. An inherently safe reactor design takes advantage of negative reactivity feedback in accident scenarios by utilizing a core restraint system which produces a bowed shape that allows for radial expansion of the fuel regions. Detailed modeling and simulation of core radial expansion itself as well as subsequent reactivity feedback is a challenging task involving contact of many fuel assembly elements and physics feedback from neutronics, thermal hydraulics, and thermal mechanical response. A variety of physics codes have been developed to model aspects of radial core expansion but in general invoke geometrical or physics approximations. No code system currently exists which tightly and robustly couples these physics with enough detail to fully resolve the complex core radial expansion reactivity feedback effects. The future availability of such a code system is of vital importance to fully understanding the reactivity feedback effects that occur due to radial expansion, and consequently to optimizing the design of the core restraint system. A high-fidelity code will also be used to benchmark existing lower fidelity, faster running models to understand their benefits, limitations, and range of applications. A code development path using MOOSE-based tools is proposed in order to leverage the detailed geometry capabilities and natural tight coupling and robustness of MOOSE-based applications for modeling this complex phenomena. While simulation of the full phenomenon involves several physics, an assessment has been initiated on the capabilities and readiness of the currently available Tensor Mechanics module within MOOSE for calculation of the structural mechanical responses which occur within the reactor core. This report focuses on modeling the force-deformation response which mimics the physics of a duct contact deformation, as well as differential thermal expansion which produces a thermal bowed shaped for the fuel assemblies in a core. Simple examples were initially performed such as simple supported beam bending under load. The complexity of examples was progressively increased to better mimic the duct behavior by including a differential thermal example and inclusion of hexagonal cross-sections in the geometry. Further assessment of the structural mechanical response simulation capability is still required for modeling duct contact interactions and irradiation creep and swelling. Companion thermal hydraulic and neutronics assessments will also be required; these activities are planned for future years. Finally, integration of the multiple physics components through MOOSE is required to predict the core radial expansion and subsequent feedback effects.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Plant Reload Optimization (prlo)
The PRLO framework is built on a modular and extensible architecture that tightly couples advanced evolutionary optimization algorithms with nuclear fuel depletion solvers (i.e., nuclear physics neutronics code). It supports exploring complex, high-dimensional design spaces constrained by user-specified operational, safety, and economic constraints. Objectives such as minimizing fresh fuel enrichment, flattening radial and axial power distributions, and maximizing discharge burnup are evaluated. PRLO’s equilibrium cycle optimization capability enables the identification of core configurations that maintain fuel cycle sustainability over extended planning horizons. Its integration with the RAVEN platform facilitates optimization of loading patterns or fuel shuffling schemes across multiple cycles. The interface with SIMULATE, a licensed industry-standard nodal code developed by Studsvik, ensures accurate neutronic and thermal-hydraulic feedback for reactor core design. PRLO’s automated workflow engine supports iterative design refinement, enabling utilities to streamline core design processes and meet evolving performance and regulatory targets.
Kim, Junyung [Idaho National Laboratory] (00090005↗
The use of multi-objective optimization to improve the design process of nuclear power plant systems
Multi-objective optimization is proposed to address the problem of design optimality in the nuclear power plant design process. This is done via the creation/development of the Optimization and Preference Tool for the Improvement of Nuclear Systems (OPTIONS). This work details applications of multi-objective optimization methods (in Python 3) to two different nuclear system design problems: the flash-Rankine power conversion system (PCS) of the I 2 S-LWR and the Passive Endothermic Reaction Cooling System (PERCS) attached to a standard PWR primary system (in RELAP5). The PCS design problem is first solved for three configurations using a specific particle swarm optimization method, achieving a thermodynamic efficiency of 34.81%. A new method, the Mixed-Integer Non-dominated Sorting Genetic Algorithm (MI-NSGA), is created and then used, solving a PCS superstructure of 22 configurations and achieving an efficiency of 35.63%. Finally, the OPTIONS tool is used to optimize the PERCS, improving cost, core temperature control, and cooling longevity.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Confinement in electron heated plasmas in Wendelstein 7-X and ASDEX Upgrade; the necessity to control turbulent transport
In electron (cyclotron) heated plasmas, in both ASDEX Upgrade (L-mode) and Wendelstein 7-X, clamping of the ion temperature occurs at $T_\mathrm{i}$ ~ 1.5 keV independent of magnetic configuration. The ions in such plasmas are heated through the energy exchange power as ${n}_{\mathrm{e}}^{2}({T}_{\mathrm{e}}-{T}_{\mathrm{i}})/{T}_{\mathrm{e}}^{3/2}$, which offers a broad ion heating profile, similar to that offered by alpha heating in future thermonuclear fusion reactors. However, the predominant electron heating may put an additional constraint on the ion heat transport, as the ratio $T_\mathrm{e}T_\mathrm{i}$ > 1 can exacerbates ITG/TEM core turbulence. Therefore, in practical terms the strongly 'stiff' core transport translates into Ti-clamping in electron heated plasmas. Due to this clamping, electron heated L-mode scenarios, with standard gas fueling, in either tokamaks or stellarators may struggle to reach high normalized ion temperature gradients required in a compact fusion reactor. The comparison shows that core heat transport in neoclassically optimized stellarators is driven by the same mechanisms as in tokamaks. The absence of a strong H-mode temperature edge pedestal in stellarators, sofar (which, like in tokamaks, could lift the clamped temperature-gradients in the core), puts a strong requirement on reliable and sustainable core turbulence suppression techniques in stellarators.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Investigation of performance enhancement by balanced double-null shaping in KSTAR
We report experimental observations on the effect of plasma boundary shaping towards balanced double-null (DN) configuration on the plasma performance in KSTAR. The transition from a single-null to a DN configuration resulted in improved plasma performance, manifested through changes in the pedestal region, decreased density, and core MHD activity variation. Specifically, the DN transition led to a wider and higher pedestal structure, accompanied by grassy edge-localized modes (ELMs) characteristics. The density decrease was a prerequisite for performance enhancement during DN shaping, increasing fast ion confinement. Optimizing the plasma near the core region was associated with the suppression of sawtooth instabilities and the occurrence of fishbone modes during the DN transition. Integrated modeling demonstrated that secondary effects of the DN shaping could increase core thermal energy confinement.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Optimization-based approaches to control of connected and automated vehicles: Principles, complexities, applications, challenges, and outlook
Safe and optimal motion control for connected and automated vehicles (CAVs) poses a fundamental optimization challenge at the intersection of system complexity, environmental uncertainty, and stringent real-time constraints. Existing surveys address this challenge in isolation – focusing either on specific control techniques or individual uncertainty sources – without providing a unified framework that characterizes the trade-offs among computational tractability, performance verifiability, and adaptive generalization across paradigms. This review addresses that gap by presenting a cohesive analytical framework concentrated on the decision-making and trajectory optimization layers of the CAV autonomy stack. We systematically analyze three major optimization paradigms – first-principles model-based optimization, data-driven methods, and hybrid synergistic architectures – evaluating each against four core complexity axes: problem formulation, constraint handling, optimality guarantees, and robustness. Key applications including platooning, trajectory planning, collision avoidance, and cooperative control are examined to reveal recurring methodological patterns and critical operational constraints that limit real-world performance. Our synthesis identifies verifiable hybrid architectures, incentive-aligned multi-agent cooperation, and hardware-algorithm co-design as the defining research frontiers, and distills a targeted agenda for developing CAV control systems that are simultaneously safe, computationally efficient, and deployable in the full complexity of real-world traffic environments.
Muzahid, Abu Jafar Md [University of Tennessee, Kn↗
Self-consistent modeling of tokamak edge plasma transport with lithium sources
Magnetic confinement fusion devices require effective heat and particle exhaust solutions on the divertor plates to operate sustainably, especially under reactor-relevant conditions. Liquid lithium divertors have been proposed to address two major challenges: control of excessive heat flux to plasma-facing components through vapor shielding and minimization of core plasma contamination from impurities. The National Spherical Torus Experiment-Upgrade (NSTX-U) will explore lithium as a divertor material due to its potential to meet both objectives. We present a self-consistent coupling framework between the plasma boundary transport code UEDGE and the lithium wall transport code Wall–Li to evaluate the feasibility and operational limits of lithium-based divertors. The model aims to optimize lithium sourcing levels to prevent core plasma contamination via fuel dilution while ensuring divertor protection through vapor shielding. This integrated framework, applicable to any tokamak with lithium sources, dynamically adjusts lithium sourcing based on local plasma conditions and surface temperature. The coupled model is tested using NSTX-like geometry and plasma conditions to assess its performance and reliability. Wall–Li calculates lithium fluxes from plasma-facing components, incorporating physical sputtering, thermally enhanced sputtering, and evaporation driven by surface temperature and ion flux. These fluxes are reintroduced into UEDGE as neutral lithium atoms, enabling simulation of their transport and distribution within the plasma. UEDGE computes plasma and neutral transport, surface heat flux, and iteratively feeds this information back to Wall–Li. A small time step is employed to ensure numerical stability and convergence, enabling accurate simulations over typical tokamak discharge durations. This integrated modeling approach provides a robust tool for identifying operational regimes that balance effective lithium sourcing with minimal core plasma contamination, offering critical insights for optimizing lithium-based divertor systems in current and future fusion devices.
Magnetic confinement fusion↗
EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties
Designing molecules with specific target properties remains a fundamental challenge in computational chemistry. While existing approaches show promise, most rely on simplified representations like SMILES strings or 2D graphs that lack essential three-dimensional geometric information. We present EvoDiffMol, a computational framework that integrates evolutionary algorithms with three-dimensional diffusion models for property-driven molecular generation. The method operates through adaptive evolutionary optimization, where population-based selection guides the generation process toward desired property landscapes. EvoDiffMol supports both unconstrained molecular design and scaffold-constrained generation that preserves fixed substructures while optimizing complementary regions. Comprehensive evaluation demonstrates exceptional performance, achieving the highest drug-likeness score (0.94) among all compared state-of-the-art methods while maintaining excellent validity, uniqueness, and novelty. Beyond single property optimization, the framework demonstrates flexible multi-property optimization capabilities, simultaneously controlling multiple molecular descriptors including synthetic accessibility, lipophilicity, topological polar surface area, and clinically relevant ADMET properties such as cardiotoxicity (hERG) and intestinal permeability (Caco-2). This adaptability spans from simple descriptors to practical pharmaceutical endpoints without requiring complete model retraining. The framework achieves precise control over target property values, generating molecules with properties closely matching specified targets for both single and multiple descriptors. Scaffold-constrained experiments preserve fixed molecular cores while maintaining effective property optimization. The three-dimensional representation offers advantages in maintaining structural validity during iterative optimization, with potential for geometry-aware applications in materials science and drug discovery.
3D molecular generation↗
An experimental characterization of core turbulence regimes in Wendelstein 7-X
First results from the optimized helias Wendelstein 7-X stellarator (W7-X) have shown that core transport is no longer mostly neoclassical, as is the case in previous kinds of stellarators. Instead, power balance analysis has shown that turbulent transport poses a serious limitation to the global performance of the machine. Furthermore, several studies have found this particularly relevant for ion transport, with core ion temperatures becoming clamped at relatively low values of T i ≃ 1.7 keV, except in the few scenarios in which turbulence can be suppressed. In order to understand the precise turbulent mechanisms at play and thus design improved performance scenarios, it is important to have a clear understanding of the parametric dependencies of turbulent fluctuations, and the relation between them and turbulent transport. As a first step in this direction, in this work we use Doppler reflectometry measurements carried out during a number of relevant operational scenarios to provide a systematic characterization of ion-scale ( k ⊥ ρ i ≃ 1) density fluctuations in the core of W7-X. Then, we study the relation between fluctuation amplitude and plasma profiles and show how distinct regimes can be defined for the former, depending on normalized gradients and . Furthermore, we discuss the importance of other potentially relevant parameters such as T e / T i , E r or collisionality. Comparing the different regimes, we find that turbulence amplitude depends generally on the gradient ratio η i = , as would be expected for ITG modes, with the exception of a range of discharges, for which turbulence suppression may be better explained by an ITG to TEM transition triggered by a drop in collisionality. Finally, we show a number of scenarios under which T i,core > 1.7 keV is achieved and how core fluctuations are suppressed in all of them, thus providing experimental evidence of microturbulence being the main responsible for the limited ion confinement in W7-X.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Development of an integrated core–edge scenario using the super H-mode
An optimized pedestal regime called the super-H (SH) mode is leveraged to couple a fusion relevant core plasma with a high density scrape-off layer appropriate for realistic reactor power exhaust solutions. Recent DIII-D experiments have expanded the operating space of the SH regime using advanced control algorithms and investigated optimization of impurity seeding, deuterium gas puffing, and 3D magnetic perturbations. Simultaneous real-time control of the pedestal density and radiated power with in-vessel coils and nitrogen seeding enable optimal coupled divertor and pedestal conditions. Four case studies are analysed with varied levels of radiated power in the divertor volume ranging from 0 (no seeding) to 8.5 MW radiated from carbon and nitrogen emission. Plasmas with a 4.5 MW radiated power target establish a radiative mantle, leading to divertor temperatures of ~16 eV while maintaining SH-mode, and with only marginal impact on the pedestal and core performance. Increased levels of N 2 seeding with a 7.5 MW radiated power target facilitate detachment onset and divertor temperatures <5 eV, with no degradation in stored energy and the operational point remaining inside the SH-mode channel for $ > 2.5{\tau }_{\text{E}}$. Finally, a 8.5 MW radiated power target leads to partial detachment, which is so far associated with the loss of access to SH-mode pedestal conditions.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Design Optimization Studies for a High Flux Isotope Reactor Low-Enriched Uranium Core
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Betzler, Benjamin R.↗
A memory-distributed quasi-Newton solver for nonlinear programming problems with a small number of general constraints
We approach the problem of parallelizing state-of-the-art nonlinear programming optimization algorithms.Specifically, we focus on parallelizing quasi-Newton interior-point methods that use limited-memory secant Hessian approximations. Such interior-point methods are known to have better convergence properties and to be more effective on large-scale problems than gradient-based and derivative-free optimization algorithms. We target nonlinear and potentially nonconvex optimization problems with an arbitrary number of bound constraints and a small number of general equality and inequality constraints on the optimization variables. These problems occur for example in the form of optimal control, optimal design, and inverse problems governed by ordinary or partial differential equations, whenever they are expressed in a “reduced-space” optimization approach. We introduce and analyze the time and space complexity of a decomposition method for solving the quasi-Newton linear systems that leverages the fact that the quasi-Newton Hessian matrix has a small number of dense blocks that border a low-rank update of a diagonal matrix. This enables an efficient parallelization on memory-distributed computers of the iterations of the optimization algorithm, a state-of-the-art filter line-search interior-point algorithm by Wächter et. al. We illustrate the efficiency of the proposed method by solving structural topology optimization problems on up to 4608 cores on a parallel machine.
97 MATHEMATICS AND COMPUTING↗
Computing x-ray absorption spectra from linear-response particles atop optimized holes
State specific orbital optimized density functional theory (OO-DFT) methods, such as restricted open-shell Kohn–Sham (ROKS), can attain semiquantitative accuracy for predicting x-ray absorption spectra of closed-shell molecules. OO-DFT methods, however, require that each state be individually optimized. In this Communication, we present an approach to generate an approximate core-excited state density for use with the ROKS energy ansatz, which is capable of giving reasonable accuracy without requiring state-specific optimization. Herein, this is achieved by fully optimizing the core-hole through the core-ionized state, followed by the use of electron-addition configuration interaction singles to obtain the particle level. This hybrid approach can be viewed as a DFT generalization of the static-exchange (STEX) method and can attain ~0.6 eV rms error for the K-edges of C–F through the use of local functionals, such as PBE and OLYP. This ROKS(STEX) approach can also be used to identify important transitions for full OO ROKS treatment and can thus help reduce the computational cost of obtaining OO-DFT quality spectra. ROKS(STEX), therefore, appears to be a useful technique for the efficient prediction of x-ray absorption spectra.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗