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The calibration of CALPHAD (CALculation of PHAse Diagrams) models involves the solution of a very challenging high-dimensional multiobjective optimization problem. Traditional approaches to parameter fitting predominantly rely on…
We propose Alternating Phase-Field Fourier Neural Networks (APF-FNNs) as a unified and physics-based framework for topology optimization. The approach decouples the design problem by representing the state, adjoint, and topology fields with…
The work explores a specific scenario for structural computational optimization based on the following elements: (a) a relaxed optimization setting considering the ersatz (bi-material) approximation, (b) a treatment based on a nonsmoothed…
We consider the problem of finding optimal shapes of fluid domains. The fluid obeys the Navier--Stokes equations. Inside a holdall container we use a phase field approach using diffuse interfaces to describe the domain of free flow. We…
Over the last two decades, the field of geometric curve evolutions has attracted significant attention from scientific computing. One of the most popular numerical methods for solving geometric flows is the so-called BGN scheme, which was…
This work presents a robust and efficient sharp interface immersed boundary (IBM) framework, which is applicable for all-speed flow regimes and is capable of handling arbitrarily complex bodies (stationary or moving). The work deploys an…
We consider the mathematical analysis and numerical approximation of a system of nonlinear partial differential equations that arises in models that have relevance to steady isochoric flows of colloidal suspensions. The symmetric velocity…
We construct first- and second-order time discretization schemes for the Cahn-Hilliard-Navier-Stokes system based on the multiple scalar auxiliary variables approach (MSAV) approach for gradient systems and (rotational) pressure-correction…
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that employs the density-fitting (DF) approximation to the…
We consider a task graph to be executed on a set of processors. We assume that the mapping is given, say by an ordered list of tasks to execute on each processor, and we aim at optimizing the energy consumption while enforcing a prescribed…
We propose a variational scheme for computing Wasserstein gradient flows. The scheme builds upon the Jordan--Kinderlehrer--Otto framework with the Benamou-Brenier's dynamic formulation of the quadratic Wasserstein metric and adds a…
The paper considers a thermodynamically consistent phase-field model of a two-phase flow of incompressible viscous fluids. The model allows for a non-linear dependence of fluid density on the phase-field order parameter. Driven by…
We give sharp conditions for global in time existence of gradient flow solutions to a Cahn-Hilliard-type equation, with backwards second order degenerate diffusion, in any dimension and for general initial data. Our equation is the…
The numerical simulation of multiphase flows involving dispersed components with large scale disparities, such as the collisions between millimeter-sized bubbles and micron-sized mineral particles in flotation, poses a significant…
We present a new class of integrators for stiff PDEs. These integrators are generalizations of FLow AVeraging integratORS (FLAVORS) for stiff ODEs and SDEs introduced in [Tao, Owhadi and Marsden 2010] with the following properties: (i)…
This paper investigates a Cahn-Hilliard-Swift-Hohenberg system, focusing on a three-species chemical mixture subject to physical constraints on volume fractions. The resulting system leads to complex patterns involving a separation into…
Time discretization along with space discretization is important in the numerical simulation of subsurface flow applications for long run. In this paper, we derive theoretical convergence error estimates in discrete-time setting for…
We present a discrete Helmholtz--Hodge decomposition for H(div)-conforming Brezzi--Douglas--Marini (BDM) finite elements on triangulated surfaces of arbitrary topology. The divergence-free BDM subspace is split L2-orthogonally into rotated…
Multiphase flows are an important class of fluid flow and their study facilitates the development of diverse applications in industrial, natural, and biomedical systems. We consider a model that uses a continuum description of both phases…
Second-order phase field models have emerged as an attractive option for capturing the advection of interfaces in two-phase flows. Prior to these, state-of-the-art models based on the Cahn-Hilliard equation, which is a fourth-order…