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At least 631 records · Page 35

An implementation of a high-order generalized finite difference method for solving the time-harmonic cold plasma wave equation in toroidal geometry

A high-order physics-informed meshless finite difference numerical technique is introduced for solving the time-harmonic cold plasma wave equation in toroidal geometries, presenting a novel application of the generalized finite difference (GFD) method to plasma wave simulations. The algorithm employs an irregular distribution of computational points, with local point density informed by the shortest wavelength derived from the cold plasma dispersion relation. Numerical stability and robustness are addressed using regularization techniques. The algorithm, implemented for two spatial dimensions, solves for the wave electric field and is demonstrated to achieve convergence rates of $\mathcal{O}$($\mathcal{h}$ $\mathcal{P}$ )⁠. Verification tests reproduce plane wave solutions, and example simulations of ion cyclotron resonance heating and electron cyclotron resonance heating demonstrate its capability, approaching realistic tokamak plasma scenarios. This work contributes to laying a foundation for the GFD method to be used in more sophisticated, optimized, and physically realistic full-wave simulations in time-harmonic plasma wave research.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Photoionization of the I 4d and valence orbitals of methyl iodide

Here, the photoabsorption and photoionization dynamics of the I 4d and valence orbitals in methyl iodide have been studied both experimentally and theoretically. Synchrotron radiation has been employed to measure the total ion yield in the vicinity of the I 4d ionization thresholds. The observed structure, due to excitations into Rydberg or valence states, has been assigned using transition energies and relative intensities computed with time-dependent density functional theory within the Tamm–Dancoff approximation. Photoelectron spectra, recorded with plane polarized radiation in two polarization geometries, have allowed the effect of autoionization on the valence electron angular distributions to be investigated. The spectra obtained at photon energies of 50.62 and 52.34 eV, coinciding respectively with the I 4d 5/2 → σ* and 4d 3/2 → σ* transitions, reveal, in addition to valence shell photoelectron bands, features not associated with simple photoionization of the parent molecule. High resolution photoelectron spectra of the I 4d main-lines display structure resulting from spin–orbit coupling and molecular field splitting. The binding energies of the five states contributing to the (I 4d) -1 ionization have been determined. The iodine (in CH 3 I) N 45 VV Auger spectrum has been measured and the observed structure has been assigned using the core hole binding energies derived in the present work together with established ionization energies of the doubly charged ion. The experimentally determined Auger electron angular distributions have been discussed in relation to the theoretical angular distribution parameter characterizing the spatial alignment of molecular axes in the (I 4d) -1 state.

74 ATOMIC AND MOLECULAR PHYSICS↗

Numerical Investigation of a Small Low-Flow Marine Hydrokinetic (MHK) Turbine for Small Autonomous Unmanned Mobile Recharge Stations (CRADA Final Report)

This project will improve the hydrodynamic performance of the undershot waterwheel turbine with a flow concentrator designed by the Participant, using a computational fluid dynamics study. The influence of different result parameters including the number of blades, turbine profile, submerged depth, tip speed ratio, concentrator geometry and wave + current conditions will be assessed to maximize power performance and minimize structural loads.

16 TIDAL AND WAVE POWER↗

Non-Idealities in Lab-Scale Kinetic Testing: A Theoretical Study of a Modular Temkin Reactor

The Temkin reactor can be applied for industrial relevant catalyst testing with unmodified catalyst particles. It was assumed in the literature that this reactor behaves as a cascade of continuously stirred tank reactors (CSTR). However, this assumption was based only on outlet gas composition or inert residence time distribution measurements. The present work theoretically investigates the catalytic CO2 methanation as a test case on different catalyst geometries, a sphere, and a ring, inside a single Temkin reaction chamber under isothermal conditions. Axial gas-phase species profiles from detailed computational fluid dynamics (CFD) are compared with a CSTR and 1D plug-flow reactor (PFR) model using a sophisticated microkinetic model. In addition, a 1D chemical reactor network (CRN) model was developed, and model parameters were adjusted based on the CFD simulations. Whereas the ideal reactor models overpredict the axial product concentrations, the CRN model results agree well with the CFD simulations, especially under low to medium flow rates. This study shows that complex flow patterns greatly influence species fields inside the Temkin reactor. Although residence time measurements suggest CSTR-like behavior, the reactive flow cannot be described by either a CSTR or PFR model but with the developed CRN model.

Wehinger, Gregor D. (ORCID:0000000217743391)↗

Simulating Catalysis with Realistic Pellet Geometries Using Mesoflow: A Case Study of Catalytic Propane Dehydrogenation

We present a case study of catalytic propane dehydrogenation with our open-source multiphysics solver, Mesoflow. The solver was developed to simulate reactive flow coupled to heterogeneous catalytic reactions and deactivation in the context of complex, mesoscale geometry. The method leverages cartesian block-structured adaptive mesh refinement to capture realistic catalyst microstructural features acquired directly from X-ray computed tomography data. A kinetic model for propane dehydrogenation and catalyst deactivation was developed based on temporal analysis of products (TAP) reactor experiments. The TAP reactor experiments allow for precise characterization of intrinsic kinetic reaction steps which are implemented into Mesoflow simulations to model the spatial and temporal evolution of reactants, products, and catalyst active sites. The short-term and long-term deactivation behavior is studied by using XCT data collected from fresh and aged catalyst pellets, which exhibit different microstructural features. This study employs time-splitting algorithms to connect disparate reaction and flow timescales, enabling the simulations to achieve realistic deactivation timescales on the order of minutes while the flow time-scales for small particles (100 microns) are several milliseconds. We also introduce a flexible automated python script that writes the necessary files to construct a Mesoflow simulation from user-created chemical mechanisms. We will also introduce a few new features that are added to Mesoflow such as higher order schemes, implicit chemistry integrators and the ability to run on AMD and NVIDIA graphics-processing-units.

AMReX↗

Linear source method of characteristics in HELIOS2

The Studsvik Scandpower code HELIOS2 is a fast lattice transport code that has gained wide use for reactor fuel cycle analysis in commercial, regulatory, and research environments. It contains two transport solvers - Collision Probabilities (CP) and Method of Characteristics (MoC) - with a general geometry ability and generalized depletion for a variety of fuel types, experimental facilities, and isotope production applications. The HELIOS2 lattice code has been extended with the development of a linear source MoC option. The linear source equations are derived within the scope of the HELIOS2 general geometry and non-cyclic ray tracing. The implementation was tested for fine and coarse spatial mesh models of the 2D C5G7 MOX computational benchmark, which provides a pure and extreme test of a transport solver. The linear source yields at least comparable accuracy with reduced computational resource requirements relative to the flat-source approximation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Beam-water Interaction System for PFAS Treatment

Per- and polyfluoroalkyl substances (PFAS) are persistent environmental contaminants that resist conventional water treatment due to the strength of their carbon fluorine bonds. Electron-beam irradiation has shown potential for PFAS degradation; however, its effectiveness is limited by shallow energy penetration, restricting treatment to the upper region of the water surface. This project addresses this limitation through the design of a compact mixing chamber and recirculation system to enhance surface renewal and improve treatment efficiency. The system, constrained to approximately 10 cm 20 cm 20 cm, was developed using computer-aided design, computational fluid dynamics (CFD), and MATLAB-based hydraulic analysis to evaluate flow behavior, head loss, and pump compatibility. A perforated-baffle geometry and controlled flow range of 1 3 GPM were implemented to promote uniform mixing while maintaining a stable free surface for electron-beam exposure. Modeling results indicate improved flow distribution and reduced dead zones, supporting more consistent interaction between contaminated water and the beam. The final design enhances hydrodynamic performance within system constraints, contributing to scalable electron-beam water treatment technologies for improved PFAS degradation.

Ramos, Gerardo [Northern Illinois U.]↗

Using optical fibers to examine thermal mixing of liquid sodium in a pool-type geometry

Sodium fast reactors (SFR) are poised to be a leading candidate for the next generation of commercial nuclear reactor deployment. Companies are commissioning designs for SFR increasing the need for experimental and computational analysis to improve the economics and safety of these reactors. Analysis of SFR behavior during reactor transients directly informs the understanding of reactor safety. Particularly, investigating the thermal transients associated with the reactor loss of flow transient allows for informed design decisions to be made regarding reactor safety. During loss of flow transients the flow rate of the coolant is significantly reduced, but not necessarily stopped. The reduction in flow rate results in coolant temperatures exiting the reactor core that can be drastically different than the coolant in upper pool. When these different temperature fluids interact, thermally stratified layers can form causing cyclic thermal fatigue on the reactor vessel potentially leading to pre-material failure. Past experimental studies have lacked high resolution temperature measurements. This research focuses on demonstrating the reliability of novel techniques for acquiring high resolution temperature measurements in a scaled liquid sodium facility. Tests are conducted that simulate postulated loss of flow transients and provide unprecedented spatial temperature distribution measurements.

42 ENGINEERING↗

Piston Bowl Geometry Effects on Gasoline Compression Ignition in a Heavy-Duty Diesel Engine

A design optimization campaign was conducted to search for improved combustion profiles that enhance gasoline compression ignition in a heavy-duty diesel engine with a geometric compression ratio of 17.3. A large-scale design of experiments approach was used for the optimization, employing three-dimensional computational fluid dynamics simulations. The main parameters explored include geometric features, injector specifications, and swirl motion. Both stepped-lip and re-entrant bowls were included in order to assess their respective performance implications. A total of 256 design candidates were prepared using the software package CAESES for automated and simultaneous geometry generation and combustion recipe perturbation. The design optimization was conducted for three engine loads representing light to medium load conditions. The design candidates were evaluated for fuel efficiency, emissions, fuel-air mixing, and global combustion behavior. Simulation results showed that the optimum designs were all stepped-lip bowls, due to improvements in fuel-air mixing, as well as reduced heat loss and emissions formation. Improvements in indicated specific fuel consumption of up to 3.2% were achieved while meeting engine-out NOx emission targets of 1-1.5 g/kW center dot h. Re-entrant bowls performed worse compared to the baseline design, and significant performance variations occurred across the load points. Specifically, the re-entrant bowls were on par with the stepped-lip bowls under light load conditions, but significant deteriorations occurred under higher load conditions. As a final task, selected optimized designs were then evaluated under full-load conditions.

CFD↗

(U) Marker Lagrangian Simulations using Geometry from CAD Assembly Files [Slides]

The Eulerian code PAGOSA now contains an option for the forward time integration of any user selected material in the Lagrangian frame of reference. This option is accomplished using a Multifield version of Brackbill’s FLIP plus Sulsky’s MPM. FLIP+MPM is a Marker Lagrangian scheme that is not to be confused with well known Grid Lagrangian schemes. This Marker Lagrangian method allows materials to undergo completely arbitrary deformation, up to and including fracture and separation. Using this option makes PAGOSA into a mixed frame simulation tool such that fluids can be integrated in the Eulerian frame and solids integrated in the Lagrangian frame. Boundaries between the fields are said to be ’immersed’ in the computational domain, and their nature is formulated using Multifield Theory. Each Marker in a field of FLIP+MPM material tracks the thermodynamic state of a small (but finite) piece of mass. Initiation of the Markers using the geometry and material information from CAD Assembly files is the subject of the talk. The ease and speed with which the dynamics of the assembly can be studied is demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Resolving local ordering and structure in Mn x Ge 1- x Te alloys through thermodynamic ensembles of pair distribution functions

Characterizing local bonding environments in complex materials is essential for understanding and optimizing their properties. Equally as important is the ability to predict local motifs as a function of synthesis conditions, enhancing chemists’ ability to design properties into materials. In this study, we present an approach to leverage statistical mechanics to generate temperature- and energy-informed ensemble averaged pair distribution functions (PDFs). This method, which we have named Thermodynamic Ensemble Averages of PDFs for Ordering and Transformations (TEAPOT), utilizes density functional theory (DFT) to relax supercells while incorporating energetic penalties for local order, enabling accurate and computationally efficient analysis of local structure. We apply this method to the neutron PDF measurements of the pseudobinary MnTe–GeTe (MGT) alloy, demonstrating its capability to resolve complex local distortions and chemical ordering. Our results reveal detailed insights into phase transformations and local distortions driven by Mn substitution. For compositions that globally present as rock salt, our analysis reveals that Ge coordination geometry is heavily impacted by synthesis temperature. We propose that high temperature synthesis conditions promote a lowered Ge polyhedra distortion, promoting high charge carrier mobility due to the alignment of local and global structure. Incorporating statistical mechanics and computation into experimental analysis thus guides synthesis of tailored local structure.

36 MATERIALS SCIENCE↗

Fuel Injection Dynamics and Composition Effects on RDE Performance

Rotating detonation engines (RDEs) provide a promising route to substantially increasing cycle efficiency in stationary gas turbines. Much of this increase relies on the ability to achieve consistent pressure gain within the combustor. In particular, the design of injectors that feed fuel and air into the detonation channel plays a crucial role. Such injectors have to ensure proper mixing of fuel and oxidizer, while minimizing backflow of detonation products into the feed plenums, and reduce susceptibility to the complex wave structures that exist within the combustor. From a practical perspective, such RDEs also need to operate with variable fuel composition. When fuel mixtures with components that possess vastly different oxidation pathways and time-scales are used, there could be additional losses through deflagrative burning instead of detonation-driven heat release. Such sensitivity to the complete flow path is akin to the physics of thermoacoustic instabilities in conventional gas turbines. In this sense, RDEs pose a unique research challenge: the performance of the device relies on the small-scale heat release process, which is highly dependent on the flow interactions within the full-scale system. As a result, canonical flow configurations, instrumented with detailed diagnostics or modeled using high-fidelity tools, but only focus on the small-scale processes will not contain the key system-level interactions. At the same time, macroscopic measurements and models that only capture system-level performance will not provide insight into the key sources of pressure losses. These couplings and sensitivities provide a formidable challenge to both experimental and simulation studies of the effects Thus, a joint experimental/computational program designed specifically to address these challenges was undertaken in this program. The focus of this program was on two key topics: a) the interaction between injector flow and the overall wave dynamics within the combustor, and b) the deflagration/detonation structure in multi-component fuels that are of practical interest. Both topics involve interaction of small-scale heat release processes with the geometry-dependent wave structure. Studies focused on the study of full-scale RDE systems, based on a 6-inch conventional annular geometry. Experimentally RDEs were studied using a combination of diagnostics. A combination of optical diagnostics and aero-thermo-acoustic analysis based on a combination of spectral and mode decomposition analysis was used to identify the dynamics of the detonation wave and other secondary waves that exist in the system. These studies have helped the identification and investigation of injector and detonation dynamics arising from coupling, and how they affect RDE mixing, detonation structure, operability and performance. Performance of RDEs was investigated through thrust stand measurements, which was used to evaluate the effective pressure gain generated by the system through the concept of equivalent available pressure. Optical diagnostics were developed and implemented to investigate the distribution of heat release, across the detonation wave. Novel optical diagnostics of NIR imaging was also developed and applied to investigate the high temperature / high pressure distribution across the detonation wave. In order to complement the experiments, the computational tools were geared to simulate the full experimental setup. GPU-based acceleration of the models and computations were developed to enable rapid simulation of the full system. In addition, the use of adaptive mesh refinement, and unstructured grid formulation, enabled the investigation of realistic geometries studied in the laboratory. The simulations produced a wealth of detail on the structure of the detonation wave under different operating conditions. Emphasis was placed on quantifying mixture pre-burning and the impact on wave propagation and structure.

03 NATURAL GAS↗

Computed axial lithography optimization system

A system for determining a light intensity field for use in manufacturing a 3D object from a volume of material. The system receives a 3D specification of a 3D geometry for the 3D object that specifies voxels within the volume that contain material that is to be part of the 3D object. The system employs a cost function for effectiveness of a light intensity field in manufacturing the 3D object. The cost function may be an adjoint of an Attenuated Radon Transform that models an energy dose that each voxel would receive during manufacture of the 3D object using the light intensity field. The system applies an optimization technique that employs the cost function to generate a measure of the effectiveness of possible light intensity fields and outputs an indication of a light intensity field that will be effective in manufacturing the 3D object.

Shusteff, Maxim↗

Verification of the REBUS Software

Ongoing design activities at Argonne National Laboratory are requiring a thorough verification of the Argonne Reactor Computation codes be performed. REBUS is central to this system. The driver for this effort requires the Triangular-Z and hexagonal-Z core geometry options of REBUS to be verified. Previous work identified the REBUS features required to be verified to support current design activities, features of which are generally applicable to hexagonal-Z fast reactor designs. The scope of this verification effort includes verifying REBUS’s ability to correctly intepret the user input model, verifying that the features identified yield the intended results, and verifying the correctness of the REBUS output tables. The REBUS software verification relies heavily upon the accuracy of the embedded DIF3D software, the verification of which was completed and documented elsewhere. Given that DIF3D produces an accurate solution, the primary focus of the verification in the REBUS software is to ensure that it properly uses the DIF3D solution and that the depletion system (Bateman equations) are correctly implemented. This manuscript reiterates the verification tasks and displays results with respect to the features needed for current design activities. Analytic solutions of the Batemen equations are displayed and the results calculated with REBUS are displayed demonstrating the accuracy. Since coupled Bateman and neutron diffusion/transport solutions are extremely difficult to obtain, much of the focus is placed on how REBUS uses a given DIF3D solution assuming the accuracy of the DIF3D solution. The verification effort identified no issues that are debilitating or otherwise impactful to the design usage of REBUS, and thus REBUS version 11.0, release 3012 is considered verified. It is important to note that several outputs of REBUS are identified to be inaccurate, such as burnup in MWD/MT. Most of the relevant ones for VTR are generally accurate with 10-20% errors which is not impactful as all regular REBUS users are aware of this issue and know how to hand calculate the results. The REBUS manual further makes it clear that these values are consistent with the methodology being used by REBUS and thus the “errors” are more of an inconsistent definition with respect to what a user would expect given a definition in literature. Other issues that were identified included unclear documentation and software bugs all of which were inconsequential to the final results.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

CRADA Final Report: CRADA Number NFE-22-09330 with General Fusion

General Fusion is developing a magnetized target fusion (MTF) approach that involves compressing an initial magnetically confined plasma inside a cavity formed in liquid metal. This approach builds from concepts initially developed under the Linus program at the U.S. Naval Research Laboratory and combines it with advances from compact toroid experiment (CTX) and sustained spheromak plasma experiment (SSPX) in compact toroid plasmas and coaxial Marshall gun systems. Modeling the tokamak during compression is central to designing a successful MTF device. The plasma is formed by coaxial helicity injection in the General Fusion device. Immediately after formation, the plasma has a diverted tokamak configuration with a single null. As the wall moves inwards, the plasma is repelled from the conducting surface and driven inwards by currents induced by its magnetic field in the liquid metal wall. As the liquid metal closes (or bridges) the opening of the coaxial plasma injector, the magnetic field topology alters to remove the null. Due to this, the plasma moves from a diverted to a wall-limited configuration. The liquid metal liner continues to close in and change shape, reducing in radius by a factor of ten at the peak of plasma compression. A model of the MTF plasma must be able to handle this continually varying geometry, and to be predictive, it must faithfully include the real imperfections arising in the process. In this project, we pursued a Monte Carlo approach to closures for MHD by computing kinetic electron trajectories in an MHD plasma background from simulations of GF devices. This requires enhancing the capabilities of the KORC-T code for running large ensembles of kinetic trajectories by porting it to GPU architectures and enabling workflows for large ensembles on OLCF machines. With these capabilities, it is possible to produce a large library of kinetic calculations of electron orbits evolving in plasma configurations spanning the magnetic configurations and plasma density profiles, including non-axisymmetry, arising in the General Fusion’s existing PI3 spherical tokamak device. Using ensembles will capture particles passing a single point in space in a given magnetic configuration, and the entire dataset will cover a range of global magnetic field geometries. By sampling around many starting points, this dataset will capture the spatial dependence of the plasma parameters. From this large dataset, it is possible to produce a reduced model for the kinetic effects not captured in MHD.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Trends in actinide electronic structure revealed from asymmetric, isostructural transuranic metallocenes

The study of actinide electronic structure and bonding within rigorously controlled environments is fundamental to advancing nuclear applications. Here, we report a new set of isostructural actinide organometallics; An(COT big ) 2 , (An = Th, U, Np, and Pu), where COT big is the bulky 1,4-bis(triphenylsilyl)-substituted cyclooctatetraenyl dianion (1,4-(Ph 3 Si) 2 C 8 H 6 ) 2 -. The actinide(IV) metallocene sandwiches have a clam-shell structure, offering a new molecular symmetry to explore f-orbital contributions in bonding. Combined experimental and computational studies reveal that An(COT big ) 2 complexes strongly differ from the previously published coplanar An(COT) 2 sandwiches due to the bent geometry and electron-withdrawing nature of the substituents. While COT big displays comparatively weaker electron donation, the low-energy f-f transitions in An(COT big ) 2 have increased molar absorptivity consistent with the removal of the parity selection rule and better energetic matching between ligand and actinide 5f orbitals as the series is traversed. For Pu(COT big ) 2 , covalent mixing of donor 5f metal orbitals and the ligand-π orbitals is especially strong.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Variational nonlinear WKB in the Eulerian frame

Nonlinear WKB is a multiscale technique for studying locally plane-wave solutions of nonlinear partial differential equations (PDEs). Its application comprises two steps: (1) replacement of the original PDE with an extended system separating the large scales from the small and (2) reduction of the extended system to its slow manifold. In the context of variational fluid theories with particle relabeling symmetry, nonlinear WKB in the mean Eulerian frame is known to possess a variational structure. This much has been demonstrated using, for instance, the theoretical apparatus known as the generalized Lagrangian mean. On the other hand, the variational structure of nonlinear WKB in the conventional Eulerian frame remains mysterious. By exhibiting a variational principle for the extended equations from step (1) above, here we demonstrate that nonlinear WKB in the Eulerian frame is in fact variational. Remarkably, the variational principle for the extended system admits loops of relabeling transformations as a symmetry group. Noether’s theorem therefore implies that the extended Eulerian equations possess a family of circulation invariants parameterized by S 1 . As an illustrative example, we use our results to systematically deduce a variational model of high-frequency acoustic waves interacting with a larger-scale compressible isothermal flow.

97 MATHEMATICS AND COMPUTING↗

A New 1D Model for Thermal Mixing and Stratification in Advanced Reactor Transients

Thermal mixing and stratification in large pools and enclosures play a critical role in the safety and performance of pool-type nuclear reactors, particularly during transient scenarios involving significant temperature differences between incoming and bulk coolant. Accurate modeling of these phenomena is essential for predicting system behavior and supporting passive safety features such as natural circulation. Here, this paper presents a new 1D model for thermal mixing and stratification, developed and implemented in the SAM code. The model represents a large pool as 1D coolant jet channels and zero-dimensional bulk pool volumes, enabling the simulation of a wide range of flow configurations, including hot and cold jet interactions, stratified layers, and the influence of complex geometries such as ceilings, free surfaces, and internal obstacles. Heat exchange between jet and pool regions is governed by closure relations calibrated against 3D computational fluid dynamics (CFD) simulations. The model improves upon earlier approaches by incorporating time-dependent jet characteristics and capturing the associated delay effects more accurately. Code-to-code comparisons and validation against experimental data from the Thermal Stratification Test Facility demonstrate the model’s accuracy and flexibility. This work offers two key contributions: (1) an efficient and robust method for simulating thermal mixing and stratification at the system level, eliminating the need for external coupling between system analysis codes and CFD, and (2) a significant enhancement of SAM’s capabilities to analyze thermal stratification phenomena in advanced reactor systems.

SAM↗