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At least 433 records · Page 24

Blueprint: Stakeholder-Specific Vulnerability Categorization Guidance

Vulnerability management is a process of discovering, analyzing, and handling new or reported security vulnerabilities in systems to prevent the systems from being exploited, to reduce risk, and to protect assets. For vulnerability analysis, handling, and response, the prioritization of organizational and analyst resources must precede. The Common Vulnerability Scoring System (CVSS) is a standard prioritization method that is used to rate the severity of security vulnerabilities in systems by assigning numerical severity scores, but it does not provide clear guidelines of how the numerical severity scores might inform decisions. The Stakeholder-Specific Vulnerability Categorization (SSVC) provides a method for prioritizing vulnerabilities based on the needs of the stakeholders involved in the vulnerability management process. Instead of the numerical scoring used in the CVSS, the SSVC focuses on contextual decision-making to determine how quickly and effectively an organization should respond to vulnerabilities. The main functionality of the SSVC accommodates the diversity of the stakeholders in the vulnerability management process, including finders, vendors, coordinators, deployers, and others. So, the SSVC should be designed to be used by any of these stakeholders, and it should be customizable to enable specific stakeholder decision models and risk appetites.

33 ADVANCED PROPULSION SYSTEMS↗

MOSCATO Development and Integration in Fiscal Year 2025: Implementation of Multiphase, Multiphysics Modeling Capabilities for Molten Salt Systems

MOSCATO (Molten Salt Chemistry and Transport) is a multiphysics code that provides high-fidelity, coupled simulations of fluid flow, heat transfer, mass transfer, chemistry, electrochemical phenomena, and alloy corrosion for molten salt systems. In FY25, significant developments were made to the code package, enhancing its capabilities for modeling all relevant phenomena within operating moltens salt reactors (MSRs). The developments and activities in FY25 included: 1. Implementation of Level-Set methods to enable modeling of single-bubble behavior in molten salts. In FY25, the Level-Set two-phase flow modeling implementation was improved to simulate single bubble behavior with molten salt media. The large density and viscosity ratios between typical gases and molten salt liquids present challenges for these types of numerical solvers. With enhancements to the pressure projection method, MOSCATO’s Level-Set solver was able to be successfully validated to experiments related to helium bubble rise in stagnant molten salt. The simulated bubble rising velocity showed reasonable good agreement with experimental measurements. The bubble shape and dynamics were also visually compared with experimental snapshots, demonstrating a good qualitative match. 2. Generation of mass transfer correlations for multiphase flow systems. To enable calculations of the tritium transport across the interface between gas bubbles and salt, we modeled high- Schmidt-number mass transfer around a sphere across a broad range of Reynolds numbers. The mesh near the sphere surface was highly refined to resolve steep concentration gradients caused by the low diffusion coefficient. Literature-based mass transfer correlations were compared with the numerical results, and modifications were proposed to improve agreement, particularly at higher Schmidt numbers. These mass transfer correlations were subsequently provided to other national laboratories to help enable high quality mass transfer simulations using lower-order solvers under development within the NEAMS program. 3. Preliminary implementation of a bubbly flow solver. To model bubbly flow in molten salt, we implemented a bubbly flow solver for void fractions less than 5%. To do so, an algebraic relative velocity model that assumes small bubbles with rapid momentum equilibration was added to MOSCATO to compute bubble velocities. Preliminary comparisons with experimental data showed reasonable agreement, and further improvements are underway. 4. Generation of mass transfer correlations for MSRE subchannel The Molten-Salt Reactor Experiment (MSRE) was a landmark historical project that demonstrated the feasibility of molten-salt reactor technology. The MSRE campaign also generated a significant body of experimental data and reports that continue to support molten-salt–related research. In this report, the MSRE core subchannel was used as the reference geometry for a mass transfer study performed with MOSCATO. The geometry and computational mesh were adapted from a previous study, providing adequate resolution for the relatively low Reynolds number in this case. Additional mesh refinement was applied to reach higher Schmidt numbers, enabling the derivation of a reliable mass-transfer correlation for the present scenario. 5. Simulations of oxygen ingressions into molten salt. In the previous fiscal year, we initiated a study to simulate oxygen ingression in stagnant salt. As oxygen enters the salt through its surface, it reacts with Ce 3+ to form solid CeO 2 and other reaction products. To more fully capture the complex diffusion-convection-reaction mechanisms, capabilities for modeling natural convection in the salt vessel were added. These were needed as the flow of the ingressed gas induced flow in the salt caused by surface shear and non-isothermal effects. With these updated physics in place, we were able to successfully reproduce the experimental results for the rate of change of CeCl 3 concentrations versus time. 6. Flow corrosion model validation. In FY24, MOSCATO’s corrosion model was validated against static corrosion experiments. In FY25, this work was extended to a flow corrosion experiment, where FLiNaK salt was driven by natural convection, with initial salt impurities to initiate corrosion. Despite uncertainties in parameters such as elemental diffusion coefficients in the alloy and unknown H + concentrations, the simulations achieved good agreement with experimental results, especially in predicting sample mass losses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Experimental and numerical investigation of fracture conductivity between non-smooth rock surfaces with and without proppant

The enhancement of fracture conductivity is vital for the efficient recovery of subsurface resources, such as geothermal energy and petroleum hydrocarbons. Proppants, granular materials injected into hydraulic fractures to maintain their conductivity, have been studied primarily in the context of smooth fractures (i.e., fractures between smooth rock surfaces). However, non-smooth fractures (i.e., fractures between rough rock surfaces) are common in geoenergy reservoirs and thus require further investigations. In this study, we conducted laboratory measurements of fracture conductivity on shale slabs with non-smooth surfaces and carried out numerical simulation using the lattice Boltzmann (LB) method, which aimed to investigate the conductivity of non-smooth fractures with and without proppants placement. When ceramic proppant with an areal concentration of 2 lb/ft 2 was placed in the fracture, the conductivity was enhanced by roughly 3-8 times compared to fractures without proppant. In fractures with proppant, gas-measured conductivity was higher than that measured with water due to proppant embedment caused by water. The experiments demonstrate the advantages of using proppant in fractures, even if the rock surface roughness can provide certain fracture conductivity via the self-propping mechanism. For fractures without proppants, high rock surface roughness is not necessarily favorable for enhancing fracture conductivity because the self-propping mechanism requires shear slip along the fracture surface. If there is no shear slip, high rock surface roughness can cause a detrimental effect on the fracture conductivity due to the interlocking effect. Utilizing advanced experimental equipment and LB modeling, this research explores the interplays between proppant placement, fracture geometry, and stress conditions to develop a comprehensive understanding of the productivity in non-smooth fractures. Further, the outcomes of this investigation indicate the importance of creating fractures with surface roughness during hydraulic fracturing and will contribute to the development of more efficient stimulation techniques for subsurface energy extraction.

15 GEOTHERMAL ENERGY↗

A moment-conserving discontinuous Galerkin representation of the relativistic Maxwellian distribution

Kinetic simulations of relativistic gases and plasmas are critical for understanding diverse astrophysical and terrestrial systems, but the accurate construction of the relativistic Maxwellian, the Maxwell–Jüttner distribution, on a discrete simulation grid is challenging. Difficulties arise from the finite velocity bounds of the domain, which may not capture the entire distribution function, as well as errors introduced by projecting the function onto a discrete grid. Here, we present a novel scheme for iteratively correcting the moments of the projected distribution applicable to all grid-based discretizations of the relativistic kinetic equation. In addition, we describe how to compute the needed nonlinear quantities, such as Lorentz boost factors, in a discontinuous Galerkin scheme through a combination of numerical quadrature and weak operations. The resulting method accurately captures the distribution function and ensures that the moments match the desired values to machine precision.

astrophysical plasmas↗

Recent Improvements to the NWChem COSMO Module

This work presents recent developments in the COSMO solvation model implementation in NWChem. A new cavity construction approach, based on the solvent-excluding surface (SES) and utilizing the well-established GEPOL algorithm, has been introduced. Additionally, a straightforward procedure to merge surface segments that are too close─often a source of numerical artifacts─has been implemented. The available methods for correcting outlying surface charges have also been reviewed and improved. To validate the new implementation, we computed dielectric solvation energies for a chemically diverse set of approximately 100 molecules, including neutral species, small ions, and common ionic liquid components. Results were compared to those from GAMESS using the double-cavity method as a reference. Although the double-cavity approach can be regarded as more accurate, the simpler correction schemes available in NWChem─based on scaling factors or Lagrange multipliers─can achieve excellent agreement if the potential is also properly corrected, with mean unsigned deviations of around 0.15 kcal/mol. Predictions of typical vapor–liquid and liquid–liquid equilibria using a COSMO-SAC variant based on NWChem also showed very promising results.

Cavities↗

Non-adiabatic quantum interference and complex formation in ultracold collisions of Rb with KRb

Ultracold elastic collisions of 87 Rb with 40 K 87 Rb in its ground vibrational and rotational state are investigated using a first principles based theoretical methodology. Full-dimensional ab initio computed potential energy surfaces are reported that include the two lowest-lying electronic states, their conical intersection, non-adiabatic couplings and an accurate long-range behavior. A numerically exact time-independent quantum dynamics method in hyperspherical coordinates is used to compute the elastic scattering cross sections, rate coefficients and collision lifetime spectrum. The quantum scattering calculations include all degrees of freedom and treat both electronic states and their non-adiabatic couplings using a two-state diabatic representation. The theoretically computed elastic rate coefficient is in good agreement with the recently reported experimental value. Significant non-adiabatic quantum interference effects are shown to originate from the unique properties of ultracold collisions and the geometric phase associated with the conical intersection. A high-resolution collision energy grid is used to investigate the origin of the experimentally reported long-lived 3-body collision complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multiphase Species Transport Modeling for Molten Salt Reactors in the System Analysis Module: Generation, Decay, Deposition, and Extraction of Insoluble Fission Products

With the increase of interests in the design and deployment of advanced reactor systems, a desire for simulation tools supporting system analysis of reactor operation and safety is rising. Molten salt reactors (MSRs), one of the advanced reactor systems, utilize liquid fused salt fuel as both coolant and fuel. During operation, MSR generates insoluble fission products, including noble metals and gases. The buildup of these species in fuel salt presents safety concerns as they may deposit on surfaces of critical components and produce excessive decay heat, causing the failure of system components. Timely removal of these noble metals and gases would ensure the safe operation of the reactor system. The dynamic nature of salt fuel system, involving the generation, decay, deposition, and extraction of noble metals and gases, calls for robust species transport models to facilitate system analysis and monitoring, and design of efficient species removal components. This paper concentrates on the development of a computational framework for species transport, consisting of multiphase transport model formulation, mass transfer between phases, numerical implementation in MOOSE environment, verification through Method of Manufacture Solutions (MMS) and validation against experimental data from the Molten Salt Reactor Experiment (MSRE). Integrating this framework into the System Analysis Module (SAM) code further enhances SAM’s capabilities for advanced reactor analysis in the future.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Tunable Topological Phonon for Next-generation Quantum Transduction

This project aims to understand the critical factors that determine transduction performance of topological phonons across an oxide perovskite/tungsten diselenide heterojunction. We will investigate mechanisms of their propagation and interfacial coupling using modeling and machine learning approaches. Methods include density functional theory, molecular dynamics, numerical transport simulations, and active learning for building up a training dataset for force field development.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A stable potential-based time-domain method for wideband elec- tromagnetic analysis

In previous research, the frequency-domain A-ϕ formulation has been validated using the finite element method for electromagnetic simulations of low-frequency and multi- scale problems, demonstrating excellent numerical accuracy, good matrix condition, and high computational efficiency. Time- domain simulations provide significant advantages for modeling wideband problems and are crucial for multiphysics applications. In this paper, the frequency-domain A-ϕ formulation is extended to the time domain. The central difference scheme is employed for temporal discretization to ensure both accuracy and stability. A numerical example is presented to demonstrate the capability of the proposed time-domain method in wideband electromagnetic analysis.

Mekonnen, Minyichil↗

SDYN-GANs: Adversarial learning methods for multistep generative models for general order stochastic dynamics

We introduce adversarial learning methods for data-driven generative modeling of dynamics of nth-order stochastic systems. Our approach builds on Generative Adversarial Networks (GANs) with generative model classes based on stable m-step stochastic numerical integrators. From observations of trajectory samples, we introduce methods for learning long-time predictors and stable representations of the dynamics. Our approaches use discriminators based on Maximum Mean Discrepancy (MMD), training protocols using both conditional and marginal distributions, and methods for learning dynamic responses over different time-scales. We show how our approaches can be used for modeling physical systems to learn force-laws, damping coefficients, and noise-related parameters. Our adversarial learning approaches provide methods for obtaining stable generative models for dynamic tasks including long-time prediction and developing simulations for stochastic systems.

• Artificial intelligence (AI) / machine learning ↗

Negative fluxes and cell-miss errors in the random ray method

The random ray method is a recently developed stochastic method for solving neutral particle transport problems based on the method of characteristics. Perhaps surprisingly for a characteristics-based method using flat sources, we note that the random ray method can produce negative fluxes which may be numerically troublesome in several situations. These occur most severely in fixed source problems where the source is in a region with a small cross section. Additionally, we briefly discuss another source of bias which can occur in similar situations, namely a ray missing a mesh with a strong source and small cross section, resulting in the entirety of the source being unphysically deposited locally. This paper describes the mechanism by which negative fluxes may occur and several different methods to mitigate their effects. These fixes are tested on an eigenvalue problem, a ‘fusion-like’ shielding problem, and a shielding problem featuring an adjoint calculation. Even when extremely coarse random ray quadratures are used such that 20%–30% of cells are missed during a given iteration, use of the preferred fix technique ensures local flux tally errors remain trivial (below 1%). The preferred fix is now the default option in SCONE and OpenMC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Axisymmetric hydrodynamics in numerical relativity: treating coordinate singularity, artificial heating and modeling MHD instabilities

Two-dimensional axisymmetric simulations of binary neutron star (BNS) merger remnant are a cheap alternative to 3D simulations. To maintain realism for secular timescales, simulations must avoid accumulated errors from drifts in conserved quantities and artificial heating, and they must model turbulent transport in a way that remains plausible throughout the evolution. It is also crucial to avoid numerical artifacts due to the polar coordinate axis singularity. Methods that behave well near the axis often break flux-conservative form of the hydrodynamic equations, resulting in significant drifts in conserved quantities. We present a flux-conservative scheme that maintains smoothness near the axis without sacrificing conservative formulation of the equations or incurring drifts in conserved global quantities. We compare the numerical performance of different treatments of the hydrodynamic equations when evolving a hypermassive neutron star resembling the remnant of a BNS merger. These simulations demonstrate that the new scheme combines the axis smoothness of non-conservative methods with the mass and angular momentum conservation of other conservative methods on $\sim 10^2$ ms timescales of viscous and neutrino-driven evolution. Because fluid profiles remain smooth in the remnant interior, it is possible to remove artificial heating by evolving the entropy density. We show how physical heating and cooling terms can be easily calculated from source terms of the conservative evolution variables and demonstrate our implementation. Finally, we discuss and implement improvements to the effective viscosity scheme to better model the effect of magnetohydrodynamic instabilities as the remnant evolves.

axisymmetry↗

3D hybrid fluid-particle jet simulations and the importance of synchrotron radiative losses

Context. Relativistic jets in active galactic nuclei are known for their exceptional energy output, and imaging the synthetic synchrotron emission of numerical jet simulations is essential for a comparison with observed jet polarization emission. Aims. Through the use of 3D hybrid fluid-particle jet simulations (with the PLUTO code), we overcome some of the commonly made assumptions in relativistic magnetohydrodynamic (RMHD) simulations by using non-thermal particle attributes to account for the resulting synchrotron radiation. Polarized radiative transfer and ray-tracing (via the RADMC-3D code) highlight the differences in total intensity maps when (i) the jet is simulated purely with the RMHD approach, (ii) a jet tracer is considered in the RMHD approach, and (iii) a hybrid fluid-particle approach is used. The resulting emission maps were compared to the example of the radio galaxy Centaurus A. Methods. We applied the Lagrangian particle module implemented in the latest version of the PLUTO code. This new module contains a state-of-the-art algorithm for modeling diffusive shock acceleration and for accounting for radiative losses in RMHD jet simulations. The module implements the physical postulates missing in RMHD jet simulations by accounting for a cooled ambient medium and strengthening the central jet emission. Results. We find a distinction between the innermost structure of the jet and the back-flowing material by mimicking the radio emission of the Seyfert II radio galaxy Centaurus A when considering an edge-brightened jet with an underlying purely toroidal magnetic field. We demonstrate the necessity of synchrotron cooling as well as the improvements gained when directly accounting for non-thermal synchrotron radiation via non-thermal particles.

79 ASTRONOMY AND ASTROPHYSICS↗

A Block-Structured Adaptive Mesh Framework to Solve Radiation Transfer Equation in Irregular Embedded Geometries

Radiation transport arises in various scientific, industrial, and medical fields, and understanding its effect in applications is needed to make accurate predictions, safety assessments and performance optimizations. Solving the Radiation Transport Equation (RTE) is challenging due to its integro-differential nature, which involves both differential and integral terms. The differential term describes the change in radiation intensity due to absorption and emission, while the integral term accounts for scattering. The accurate modeling of radiation is further complicated in many applications due to the complex, irregular geometries. Various methods exist for solving the RTE, including the zonal, Monte Carlo, spherical harmonics, discrete ordinates, and finite volume methods. Traditional mesh-based approaches, which rely on structured or unstructured meshes, struggle with irregular geometries due to: a) the difficulty of conforming structured grids to irregular domains, b) challenges in enforcing boundary conditions correctly, and c) the additional computational cost of unstructured mesh methods. This work presents a second-order accurate method for solving the RTE in irregular geometries. The radiation intensity is discretized using the finite-volume method in both spatial and angular directions on regular Cartesian grid blocks. Leveraging the block-structured adaptive mesh refinement (AMR) framework provided by AMReX, our method refines the grid locally to reduce spatial discretization error, ensuring a converged numerical solution while minimizing computational costs elsewhere. A two-stage deferred correction approach is employed: First, a first-order discretization on grid blocks is solved using an algebraic multigrid method in HYPRE. Second, a correction term is applied explicitly to achieve second-order accuracy. The correction term is calculated by approximating the radiation flux on cell faces using a Total Variation Diminishing (TVD) scheme. This approach ensures quick convergence of the multigrid method while preserving higher-order accuracy of the numerical solution. Irregular geometries are resolved as embedded boundaries (EB), resulting in both cut cells and regular cells. In cut cells, we modify the fluxes using face fractions and incorporate additional contributions from EB boundary conditions. To ensure higher-order convergence near the EB interface, the correction term is modified by interpolating the radiation intensity to fictitious ghost points. The implementation takes advantage of modern supercomputers by leveraging AMReX’sMPI/X parallelization strategy where X can be MPI or a GPU accelerator including CUDA, HIP and DPC++. We validate our solver using classical test cases, both with and without EB, demonstrating accuracy and efficiency. Additionally, we analyze the impact of adaptive mesh refinement on solution accuracy and computational cost, highlighting the advantages of our approach for high-resolution radiation transport simulations.

computational fluid dynamics (CFD)↗

A high-order, localized-artificial-diffusivity method for Eulerian simulation of multi-material elastic-plastic deformation with strain hardening

A high-order method for Eulerian simulation of material undergoing large elastic–plastic deformation is developed. Thermodynamically consistent hyperelastic constitutive relations are assumed, facilitating the treatment of solids, liquids, and gases in a unified manner. Here, the method enables the simulation of multi-material interactions using a diffuse interface approach. Numerical capturing of material interfaces, shock waves, contact surfaces, and elastic-plastic strain discontinuities using high-order compact-difference schemes is assisted by Localized Artificial Diffusivity (LAD). In the new setting involving elastic–plastic deformation, the previously established terms for the artificial properties are verified to effectively regularize normal shocks. Additional LAD terms are introduced to the elastic and plastic kinematic equations to regularize shear shocks and other strain discontinuities, improving solution stability. Other important features of the method that improve robustness include the numerical treatment of compatibility terms in the kinematic equations, and the treatment of rotation. Particular emphasis is focused toward new advancements of the methods for plastic-deformation integration and the associated strain hardening of the material, including rate-dependent plasticity. The method is demonstrated on a variety of test problems, including 1-D impacts, a variant of the Shu-Osher problem, a Taylor impact, and a Richtmyer-Meshkov instability between two elastic–plastic solids with strain hardening.

42 ENGINEERING↗

Structure-preserving neural networks for the regularized entropy-based closure of a linear, kinetic, radiative transport equation

The main challenge of large-scale numerical simulation of radiation transport is the high memory and computation time requirements of discretization methods for kinetic equations. In this work, we derive and investigate a neural network-based approximation to the entropy-based closure method to accurately compute the solution of the multi-dimensional moment system with a low memory footprint and competitive computational time. We extend methods developed for the standard entropy-based closure to the regularized entropy-based closures. The main idea is to interpret structure-preserving neural network approximations of the regularized entropy-based closure as a two-stage approximation to the original entropy-based closure. We conduct a numerical analysis of this approximation and investigate optimal parameter choices. Our numerical experiments demonstrate that the method has a much lower memory footprint than traditional methods with competitive computation times and simulation accuracy. The code and all trained networks are provided on GitHub.

entropy closure↗

Hourglass control in staggered-grid hydrodynamics using virtual element stabilization techniques

Numerical simulations using the staggered-grid hydrodynamics (SGH) discretization suffer from hourglass instabilities. In this work, we develop a stabilization method to suppress the hourglass instabilities using techniques from the virtual element method (VEM). The stiffness matrix of the VEM consists of two terms: the consistency matrix which is rank deficient and the stability matrix. Here, we first show that in two dimensions and on general polygons, the stiffness matrix of the SGH is identical to the consistency matrix of the linear VEM for both the diffusion equation and the linear elasticity equation. These analyses explain the origin of the hourglass instabilities of the SGH discretization method, and establish a theoretical foundation for our proposed stabilization method by augmenting the stiffness matrix of the SGH discretization using the VEM stability matrix. Then, we present numerical examples using Lagrangian SGH simulations. The numerical experiments demonstrate that the proposed VEM stabilization method is effective at eliminating hourglass modes in the SGH discretization.

97 MATHEMATICS AND COMPUTING↗

Definitive Assessment of the Accuracy, Variationality, and Convergence of Relativistic Coupled Cluster and Density Matrix Renormalization Group in 100-Orbital Space

Accuracy, variationality, and convergence underpin the reliability of modern electronic structure methods, yet definitive benchmarks in the relativistic regime remain elusive due to the absence of numerically exact full configuration interaction (CI) references. Recent algorithmic advances in the CI framework, enabled by the small-tensor-product (STP) decomposition approach, have dramatically extended the tractable size of the configuration space, making numerically exact CI calculations feasible in large active spaces previously beyond reach. In this paper, we employ the recently developed STP-CI framework to perform large-scale numerically exact CI calculations and directly benchmark relativistic coupled cluster and density matrix renormalization group methods. Definitive benchmarking of approximate relativistic electronic structure methods is ensured through the application of the gap theorem, which provides rigorous error bounds on the CI reference and establishes a controlled standard for assessing accuracy, variationality, and convergence.

Chemical calculations↗