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SIERRA Multimechanics Module: Aria Thermal Theory Manual (V.5.10)

Aria is a Galerkin finite element based program for solving coupled-physics problems described by systems of PDEs and is capable of solving nonlinear, implicit, transient and direct-to-steady state problems in two and three dimensions on parallel architectures. The suite of physics currently supported by Aria includes thermal energy transport, species transport, and electrostatics as well as generalized scalar, vector and tensor transport equations. Additionally, Aria includes support for manufacturing process flows via the incompressible Navier-Stokes equations specialized to a low Reynolds number ($Re$ < 1) regime. Enhanced modeling support of manufacturing processing is made possible through use of either arbitrary Lagrangian-Eulerian (ALE) and level set based free and moving boundary tracking in conjunction with quasi-static nonlinear elastic solid mechanics for mesh control. Coupled physics problems are solved in several ways including fully-coupled Newton’s method with analytic or numerical sensitivities, fully-coupled Newton-Krylov methods and a loosely-coupled nonlinear iteration about subsets of the system that are solved using combinations of the aforementioned methods. Error estimation, uniform and dynamic $h$-adaptivity and dynamic load balancing are some of Aria’s more advanced capabilities.

42 ENGINEERING↗

Neumann Series in MGS-GMRES and Inner-Outer Iterations: Preprint

A low-synchronization MGS-GMRES Krylov solver employing a truncated Neumann series for the inverse compact WY MGS correction matrix T is presented. A corollary to the backward stability result of Paige et al. [1] establishes that T = I - Lk is sufficient for convergence of GMRES when kLkp F = O("p)_p F (B), where the strictly lower triangular matrix L is defined by the inner products of Krylov vectors V T 1:k-2 vk-1. The preconditioner is the classical Ruge-Stuben AMG algorithm with compatible relaxation and inner-outer Gauss-Seidel smoother. This smoother may also be expressed as a truncated Neumann series. Drop tolerances are applied to the lower triangular matrices arising in the smoother in order to reduce the number of non-zeros and accelerate the time to solution. The number of small matrix elements are found to increase from fine to coarse levels and thus the effciency gains are greater for large problems with many levels in the V -cycle. The solver is applied to the pressure continuity equation for the incompressible Navier-Stokes equations. Unlike the inner-outer iteration, the solver convergence rate with the standard Gauss-Seidel smoother deteriorates with dropping. The solver compute time is reduced by up to 50% without a change in the convergence rate.

Gauss-Seidel smoother↗

Pronghorn Porous Media Model Validation with Pressure Drop Measurements

The verification and validation (V&V) of Pronghorn is imperative to assert its accuracy when predicting the fluid velocity, temperature, and pressure in high temperature gas-cooled reactors. Pronghorn is a coarse-mesh, intermediate-fidelity, and multidimensional thermal-hydraulics (TH) code developed by the Idaho National Laboratory (INL). New pebble bed experiments are used to observe the details of the fluid motion and pressure drop in the porous bed under the reactor normal operation. This paper focuses on the validation of the Pronghorn compressible and incompressible Navier-Stokes equations using the pressure drop measurements performed at the engineering-scale pebble bed facility at the Texas A&M university (TAMU). Various pressure drop correlations and porosity functions are implemented in both Pronghorn and STAR-CCM+ to compare the pressure drop due to the combined viscous and inertial resistances in the porous bed. The correlations accounting for the near-wall effect are also utilized to observe if the pressure drop estimates can be improved. Pronghorn porous media models predict the pressure drop well relative to the STAR-CCM+ simulation results and 1D correlations, and both the finite element method (FEM) and finite volume method (FVM) perform accurately. Pronghorn models are also validated with the experimental measurements given the different Reynolds number ranges and specific aspect ratios. The likelihood of the statistical significance between the pressure drop measurements and specific correlations or simulations is low provided that the overlap of their confidence intervals is more than the half of a single arm. Several validation metrics are reasonable in regard to the similar studies from other literature. The precise average pebble bed porosity estimation has much impact on the pressure drop, and the Foumeny and Montillet (dense packing) models carry out the accurate pressure drop prediction by considering the near-wall effect.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Computational Modeling of Molten Salt Infiltration and Oxidation in Nuclear Graphite

Graphite is utilized as a moderator and reflector in advanced nuclear reactor designs due to its high thermal conductivity, neutron moderation properties, and resistance to radiation damage. However, its longterm performance and reliability are challenged by degradation mechanisms such as molten salt infiltration in molten salt reactors (MSRs) and oxidation in gas-cooled reactors (GCRs). These mechanisms can compromise the structural integrity and operational lifetime of graphite components, necessitating a more detailed assessment of their physical behavior. This report focuses on the development of computational models for molten salt infiltration and oxidation of graphite to aid the design and performance analysis of graphite components. For molten salt infiltration, a computational framework is developed that couples incompressible Navier-Stokes and phase-field model to simulate the penetration of molten salt into graphite?s interconnected pore structure. Initial model verification is performed using two-phase flows in two dimensions, demonstrating the models ability to capture fundamental physical behavior and agree with analytical solution. This framework is then applied to a realistic IG110 nuclear graphite , where a computed tomography extracted pore geometry is used to analyse the infiltration behavior of FLiNaK molten salt. This model provides insights into how the microstructure and other relevant parameters influence the transport pathways of molten salt into graphite, potentially offering a means to rapidly evaluate a graphite grade?s resistance to infiltration. For oxidation, the report details pore-scale mass and heat transport models, describing the diffusion of gases, reaction kinetics, and thermal effects. Additionally, this report highlights inconsistencies in the existing volume-averaged macroscopic model, particularly in upscaling of reaction kinetics and flux terms, and surface to volume transformations. These inconsistencies suggest that current formulations may not accurately capture the experimentally observed graphite oxidation process, highlighting the need for improved model development. This work advances the development of physics-based computational models for graphite degradation, contributing to improved predictive models for next-generation nuclear reactor designs. Future efforts will focus on refining the infiltration model to address non-physical behaviors and enhance its robustness. Additionally, for oxidation, further studies will employ the principles of volume averaging to rigorously derive the upscaled equations, potentially in collaboration with subject matter experts.

Computational Modeling of Molten Salt Infiltration↗

NekRS, a GPU-accelerated spectral element Navier–Stokes solver

The development of NekRS, a GPU-oriented thermal-fluids simulation code based on the spectral element method (SEM) is described. For performance portability, the code is based on the open concurrent compute abstraction and leverages scalable developments in the SEM code Nek5000 and in libParanumal, which is a library of high-performance kernels for high-order discretizations and PDE-based miniapps. Critical performance sections of the Navier–Stokes time advancement are addressed. Performance results on several platforms are presented here, including scaling to 27,648 V100s on OLCF Summit, for calculations of up to 60B gridpoints.

97 MATHEMATICS AND COMPUTING↗

Parametric model-order-reduction development for unsteady convection

A time-averaged error indicator with POD- h Greedy is developed to drive parametric model order reduction (pMOR) for 2D unsteady natural convection in a high-aspect ratio slot parameterized with the Prandtl number, Rayleigh number, and slot angle with respect to the gravity. The error indicator is extended to accommodate the energy equation and Leray regularization. Despite being two-dimensional and laminar, the target flow regime presents several challenges: 1) there is a bifurcation in the angle parameter space; 2) the solution can be multivalued, even at steady state; and 3) the solution exhibits spatio-temporal chaos at several points in the parameter space. The authors explore several reduced-order models (ROMs) and demonstrate that Leray-regularized Galerkin ROMs provide a robust solution approach for this class of flows. They further demonstrate that error-indicated pMOR can efficiently predict several QOIs, such as mean flow, mean Nusselt number and mean turbulent kinetic energy, even in the presence of a bifurcation. Finally, they show that spatio-temporal chaos can lead to lack of reproducibility in both the full-order model and the reduced-order model and that the variance in the full-order model provides a lower bound on the pMOR error in these cases.

leray regularization↗

Optical neural engine for solving scientific partial differential equations

Abstract Solving partial differential equations (PDEs) is the cornerstone of scientific research and development. Data-driven machine learning (ML) approaches are emerging to accelerate time-consuming and computation-intensive numerical simulations of PDEs. Although optical systems offer high-throughput and energy-efficient ML hardware, their demonstration for solving PDEs is limited. Here, we present an optical neural engine (ONE) architecture combining diffractive optical neural networks for Fourier space processing and optical crossbar structures for real space processing to solve time-dependent and time-independent PDEs in diverse disciplines, including Darcy flow equation, the magnetostatic Poisson’s equation in demagnetization, the Navier-Stokes equation in incompressible fluid, Maxwell’s equations in nanophotonic metasurfaces, and coupled PDEs in a multiphysics system. We numerically and experimentally demonstrate the capability of the ONE architecture, which not only leverages the advantages of high-performance dual-space processing for outperforming traditional PDE solvers and being comparable with state-of-the-art ML models but also can be implemented using optical computing hardware with unique features of low-energy and highly parallel constant-time processing irrespective of model scales and real-time reconfigurability for tackling multiple tasks with the same architecture. The demonstrated architecture offers a versatile and powerful platform for large-scale scientific and engineering computations.

Tang, Yingheng (ORCID:0009000153622546)↗

Turbulence Modeling with Nek5000/RS, SOD2D and Alya

We present Validation and Verification (V & V) study of two high-order spectral element method (SEM) based Computational Fluid Dyanimcs (CFD) codes that we will utilize for work on turbulence modeling: Nek5000 and SOD2D. While the former solves the incompressible form of Navier-Stokes equation, the latter works with compressible set of equations and uses an entropy-viscosity formulation to account for the discontinuities for high Mach number flows. We demonstrate the accuracy of these codes for two benchmark sub-sonic turbulent flows: periodic channel and pipe flow, by carrying out first and second order statistical analysis, grid convergence and turbulent structure analysis using wall-resolved large eddy simulations (WRLES). Later, we report on the implementation and testing of various wall-modeling strategies for large eddy simulation of turbulent flows in Nek5000. These include both classical log-law based and decision-tree based machine-learning models. Accuracy of these closure strategies are analyzed and necessary future work is outlined.

97 MATHEMATICS AND COMPUTING↗

A sharp immersed method for 2D flow-body interactions using the vorticity-velocity Navier-Stokes equations

Immersed methods discretize boundary conditions for complex geometries on background Cartesian grids. Here, this makes such methods especially suitable for two-way coupled flow-body problems, where the body mechanics are partially driven by hydrodynamic forces. However, for the vorticity-velocity form of the Navier-Stokes equations, existing immersed geometry discretizations for two-way coupled problems only achieve first order spatial accuracy near solid boundaries. Here we introduce a sharp-interface approach based on the immersed interface method to handle the one- and two-way coupling between an incompressible flow and one or more rigid bodies using the 2D vorticity-velocity Navier-Stokes equations. Our main contributions are three-fold. First, we develop and analyze a moving boundary treatment for sharp immersed methods that can be applied to PDEs with implicitly defined boundary conditions, such as those commonly imposed on the vorticity field. Second, we develop a two-way coupling methodology for the vorticity-velocity Navier-Stokes equations based on control-volume momentum balance that does not require the pressure field. Third, we show through extensive testing and validation that our resulting flow-body solver reaches second-order accuracy for most practical scenarios, and provides significant efficiency benefits compared to a representative first-order approach.

42 ENGINEERING↗

Internal energy balance and aerodynamic heating predictions for hypersonic turbulent boundary layers

The elemental equation governing heat transfer in aerodynamic flows is the internal energy equation. For a boundary layer flow, a double integration of the Reynolds-averaged form of this equation provides an expression of the wall heat flux in terms of the integrated effects, over the boundary layer, of various physical processes: turbulent dissipation, mean dissipation, turbulent heat flux, etc. Recently available direct numerical simulation data for a Mach 11 cold-wall turbulent boundary layer allows a comparison of the exact contributions of these terms in the energy equation to the wall heat flux with their counterparts modeled in the Reynolds-averaged Navier-Stokes (RANS) framework. Various approximations involved in RANS, both closure models as well as approximations involved in adapting incompressible RANS models to a compressible form, are assessed through examination of the internal energy balance. There are a number of potentially problematic assumptions and terms identified through this analysis. Here, the effect of compressibility corrections of the dilatational dissipation type is explored, as is the role of the modeled turbulent dissipation, in the context of wall heat flux predictions. The results indicate several potential avenues for RANS model improvement for hypersonic cold-wall boundary-layer flows.

42 ENGINEERING↗

Openpronghorn

OpenPronghorn is a simulation tool specifically tailored for modeling thermal-hydraulic phenomena in advanced nuclear reactors. It is built on the Multiphysics Object-Oriented Simulation Environment (MOOSE), an open-source platform that facilitates the development of high-performance scientific computing applications. OpenPronghorn solves the Navier-Stokes equations, which describe the conservation of mass, momentum, and energy in fluid flows, using the finite volume numerical method. The code supports a wide range of fluid flow conditions that are applicable to nuclear reactors, including incompressible and weakly compressible flows, as well as single-phase and multiphase flows. It is capable of modeling diverse flow regimes, including laminar and turbulent flows, using various turbulence models such as the standard k-epsilon models, the v2f model, and the mixing length model. For multiphase flows, OpenPronghorn employs a mixture a Eulerian modeling approach with mixture, drift-flux, and full Eulerian models, and includes open-sourced interfacial transfer correlations for drag, exchange, and heat transfer coming from the scientific literature. OpenPronghorn's modular design allows it to handle multiscale simulations, ranging from detailed Reynolds-Averaged Navier Stokes (RANS) simulations to coarse-mesh and lumped parameter models. This flexibility enables users to perform high-fidelity simulations of specific reactor components as well as system-level analyses of entire reactor circuits. The code can be coupled with other MOOSE-based tools using the MultiApp system, allowing for the transfer of coupling quantities such as mass flow rates, heat fluxes, and boundary conditions between different simulation scales. One of the main features of OpenPronghorn is the it includes built-in validation cases from the open-source scientific literature and supports the implementation of user-defined models and correlations through MOOSE's FunctorMaterial system. OpenPronghorn is designed to be computationally efficient, leveraging the SIMPLE projection method for large-scale problems, and can be run on high-performance computing systems to handle the extensive computational demands of detailed reactor simulations. Overall, OpenPronghorn is a versatile and robust tool that provides critical insights into the thermal-hydraulic behavior of advanced nuclear reactors, supporting the design, safety, and optimization of next-generation nuclear energy systems.

Retamales, Mauricio Eduardo Tano [Idaho National L↗

The inviscid incompressible limit of Kelvin–Helmholtz instability for plasmas

The Kelvin–Helmholtz Instability (KHI) is an interface instability that develops between two fluids or plasmas flowing with a common shear layer. KHI occurs in astrophysical jets, solar atmosphere, solar flows, cometary tails, planetary magnetospheres. Two applications of interest, encompassing both space and fusion applications, drive this study: KHI formation at the outer flanks of the Earth’s magnetosphere and KHI growth from non-uniform laser heating in magnetized direct-drive implosion experiments. Here, we study 2D KHI with or without a magnetic field parallel to the flow. We use both the GAMERA code, which solves the compressible Euler equations, and the STRATOSPEC code, which solves the Navier-Stokes equations under the Boussinesq approximation, coupled with the magnetic field dynamics. GAMERA is a global three-dimensional MHD code with high-order reconstruction in arbitrary nonorthogonal curvilinear coordinates, which is developed for a large range of astrophysical applications. STRATOSPEC is a three-dimensional pseudo-spectral code with an accuracy of infinite order (no numerical diffusion). Magnetized KHI is a canonical case for benchmarking hydrocode simulations with extended MHD options. An objective is to assess whether or not, and under which conditions, the incompressibility hypothesis allows to describe a dynamic compressible system. For comparing both codes, we reach the inviscid incompressible regime, by decreasing the Mach number in GAMERA, and viscosity and diffusion in STRATOSPEC. Here, we specifically investigate both single-mode and multi-mode initial perturbations, either with or without magnetic field parallel to the flow. The method relies on comparisons of the density fields, 1D profiles of physical quantities averaged along the flow direction, and scale-by-scale spectral densities. We also address the triggering, formation and damping of filamentary structures under varying Mach number or Atwood number, with or without a parallel magnetic field. Comparisons show very satisfactory results between the two codes. The vortices dynamics is well reproduced, along with the breaking or damping of small-scale structures. We end with the extraction of growth rates of magnetized KHI from the compressible regime to the incompressible limit in the linear regime assessing the effects of compressibility under increasing magnetic field. The observed differences between the two codes are explained either from diffusion or non-Boussinesq effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

A second-order-in-time, explicit approach addressing the redundancy in the low-Mach, variable-density Navier-Stokes equations

A novel algorithm for explicit temporal discretization of the variable-density, low-Mach Navier-Stokes equations is presented here in this study. Recognizing there is a redundancy between the mass conservation equation, the equation of state, and the transport equation(s) for the scalar(s) which characterize the thermochemical state, and that it destabilizes explicit methods, we demonstrate how to analytically eliminate the redundancy and propose an iterative scheme to solve the resulting transformed scalar equations. The method obtains second-order accuracy in time regardless of the number of iterations, so one can terminate this subproblem once stability is achieved. Hence, flows with larger density ratios can be simulated while still retaining the efficiency, low cost, and parallelizability of an explicit scheme. The temporal discretization algorithm is used within a pseudospectral direct numerical simulation which extends the method of Kim, Moin, and Moser for incompressible flow to the variable-density, low-Mach setting, where we demonstrate stability for density ratios up to ~25.7.

97 MATHEMATICS AND COMPUTING↗

Smoothed boundary method for simulating incompressible flow in complex geometries

Simulating flow through porous media with explicit considerations of complex microstructures is very challenging using conventional sharp-interface methods because of the difficulties in generating meshes conformal to complex geometries. In this work, a diffuse interface embedded boundary method known as the Smoothed Boundary Method (SBM) is utilized to facilitate simulations of fluid dynamics involving complex geometries. In diffuse-interface methods, the geometry is described by a domain parameter. The SBM allows the straightforward reformulation of the time-dependent Navier-Stokes equations in terms of this domain parameter, using only algebraic identities. Thus, enforcing the appropriate boundary conditions at the irregular embedded boundary is greatly simplified. Adaptive mesh refinement is used to increase the accuracy of the diffuse interface method by allowing thinner interfacial thickness to be used in the domain parameter. Here, the SBM-formulated Navier-Stokes equations are solved with the Finite Difference Method on refined mesh systems. Sharp-interface Finite Element Method simulations using the commercial software COMSOL on body-conforming meshes are also provided for comparison. Favorable agreement between the two methods is observed. Since it is no longer necessary for the mesh to conform to the complex geometry, the grid system for the SBM simulations can be generated rapidly and without additional manual interventions, making the entire simulation process more expedient.

36 MATERIALS SCIENCE↗

A new re-redistribution scheme for weighted state redistribution with adaptive mesh refinement

State redistribution (SRD) is a recently developed technique for stabilizing cut cells that result from finite-volume embedded boundary methods. SRD has been successfully applied to a variety of compressible and incompressible flow problems. When used in conjunction with adaptive mesh refinement (AMR), additional steps are needed to preserve the accuracy and conservation properties of the solution if the embedded boundary is not restricted to a single level of the mesh hierarchy. In this work, we extend the weighted state redistribution algorithm to cases where cut cells live at or near a coarse-fine interface within the domain. Here, we present numerical results that demonstrate that the algorithm is conservative when the coarse-fine interface intersects the embedded boundary. Additionally we compare the numerical solution of the Sod shock tube problem in an inclined cylinder with the analytic solution, and we compare the simulation of a shock hitting a cylindrical obstacle with experimental data. Finally we demonstrate the methodology for simulation of the multicomponent compressible Navier-Stokes equations in a piston-bowl geometry, and discuss the computational efficiency gained by not requiring the entire embedded boundary to be defined at the finest level.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A discontinuous Galerkin spectral element method for compressible reacting flows

High-order methods have recently been shown to be an effective tool for high-fidelity flow computations like direct numerical simulations and large-eddy simulations because of their strong balance between accuracy and computational cost. In this work, a high-order discontinuous Galerkin spectral element method (DGSEM) is developed to solve the chemically reacting Navier-Stokes equations. To handle the disparate length and time scales associated with these equations, we develop a novel method which combines the spectral accuracy of the SEM with the flexibility of the DG approach. The framework, implemented in the spectral element code Nek5000, is well suited to capture turbulence in smooth regions of the flow, while maintaining numerical stability in the presence of shocks. An entropy-residual based artificial viscosity is added to smooth shocked regions of flow, and a positivity-preserving limiter is implemented to suppress non-physical oscillations. These enhancements support the numerical stability of the hydrodynamic sub-step, which is decoupled from the chemistry integration through a second-order operator splitting method. Here, a series of smooth and discontinuous validation cases are presented in increasing physical and computational complexity for both inviscid and viscous flows. In particular, simulations of canonical one-dimensional and two-dimensional detonations are performed, and the high-order numerical results are validated against available literature data. Additional validation studies are carried out for classical three-dimensional numerical simulations of incompressible and compressible turbulent flows.

Compressible reacting flows↗

Gaussian process hydrodynamics

Abstract We present a Gaussian process (GP) approach, called Gaussian process hydrodynamics (GPH) for approximating the solution to the Euler and Navier-Stokes (NS) equations. Similar to smoothed particle hydrodynamics (SPH), GPH is a Lagrangian particle-based approach that involves the tracking of a finite number of particles transported by a flow. However, these particles do not represent mollified particles of matter but carry discrete/partial information about the continuous flow. Closure is achieved by placing a divergence-free GP prior ξ on the velocity field and conditioning it on the vorticity at the particle locations. Known physics (e.g., the Richardson cascade and velocity increment power laws) is incorporated into the GP prior by using physics-informed additive kernels. This is equivalent to expressing ξ as a sum of independent GPs ξ l , which we call modes, acting at different scales (each mode ξ l self-activates to represent the formation of eddies at the corresponding scales). This approach enables a quantitative analysis of the Richardson cascade through the analysis of the activation of these modes, and enables us to analyze coarse-grain turbulence statistically rather than deterministically. Because GPH is formulated by using the vorticity equations, it does not require solving a pressure equation. By enforcing incompressibility and fluid-structure boundary conditions through the selection of a kernel, GPH requires significantly fewer particles than SPH. Because GPH has a natural probabilistic interpretation, the numerical results come with uncertainty estimates, enabling their incorporation into an uncertainty quantification (UQ) pipeline and adding/removing particles (quanta of information) in an adapted manner. The proposed approach is suitable for analysis because it inherits the complexity of state-of-the-art solvers for dense kernel matrices and results in a natural definition of turbulence as information loss. Numerical experiments support the importance of selecting physics-informed kernels and illustrate the major impact of such kernels on the accuracy and stability. Because the proposed approach uses a Bayesian interpretation, it naturally enables data assimilation and predictions and estimations by mixing simulation data and experimental data.

Mathematics↗

Spectrally Stabilized Interface Capturing Formulation and Implementation in Nek5000/NekRS

This report documents the formulation of a novel level-set method for incompressible two-phase flows in the continuous Galerkin (CG) high order spectral element framework. The overall method hinges on a novel implementation of the spectral vanishing viscosity (SVV) operator for the stabilization of linear/non-linear hyperbolic problems. The multidimensional SVV convolution kernels, which in essence, have a similar effect as a high pass filter applied to the derivatives, are formulated by exploiting the tensor product form, analogous to the construction of the usual stiffness matrix system. The resulting kernels are directionally decoupled and ensure a linear, symmetric positive definite, elliptic matrix operator. The SVV formulation is demonstrated to provide a robust stabilizing mechanism through challenging linear and non-linear hyperbolic problems, including problems pertinent to the level-set formulation. The two-phase framework conceptualized herein is based on the conservative level-set (CLS) method which represents the interface between the fluids by the 0.5 iso-contour of the smoothed Heaviside function. The CLS method is augmented with a preconditioning procedure for interface normals using the signed distance function which precludes the manifestation of spurious oscillations in the vicinty of the interface. Further, the existing mixed explicit-implicit approach for the solution of Navier-Stokes equations in Nek5000, as described in Tomboulides et al, is augmented with a pressure coefficient splitting approach for the Poisson equation, which greatly accelerated the convergence of pressure solver for two-phase systems with large density ratio. The robustness and accuracy of the overall two-phase method is demonstrated through canonical challenging problems involving high density and viscosity ratios, with and without surface tension. The two-phase formulation is wholly implemented in Nek5000 and the SVV stabilization method is implemented in NekRS, which is the essential precursor to the two-phase framework, undergoing active development.

97 MATHEMATICS AND COMPUTING↗