Related papers: Modeling Complex Multiphysics Systems with Discret…
The aim of this paper is to propose a novel methodology to deal with micro-structural boundary conditions for the analysis of granular materials. The response of the granular assembly is modelled through the discrete element method (DEM),…
Multiscale Finite Element Methods (MsFEMs) are now well-established finite element type approaches dedicated to multiscale problems. They first compute local, oscillatory, problem-dependent basis functions that generate a suitable…
Electronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitation energies of molecules in complex environments, especially…
With the development of low order scaling methods for performing Kohn-Sham Density Functional Theory, it is now possible to perform fully quantum mechanical calculations of systems containing tens of thousands of atoms. However, with an…
This article surveys research on the application of compatible finite element methods to large scale atmosphere and ocean simulation. Compatible finite element methods extend Arakawa's C-grid finite difference scheme to the finite element…
In three-dimensional discrete element method (DEM) simulations, the particle motions within a granular assembly can produce bewildering sequences of movements at the contacts between particle pairs. With frictional contacts, the…
We introduce a new class of multilevel, adaptive, dual-space methods for computing fast convolutional transforms. These methods can be applied to a broad class of kernels, from the Green's functions for classical partial differential…
Many different simulation methods for Stokes flow problems involve a common computationally intense task -- the summation of a kernel function over $O(N^2)$ pairs of points. One popular technique is the Kernel Independent Fast Multipole…
QM/MM hybrid methods employ accurate quantum (QM) models only in regions of interest (defects) and switch to computationally cheaper interatomic potential (MM) models to describe the crystalline bulk. We develop two QM/MM hybrid methods for…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
Processes of mixing and segregation in a packed bed of granular material stirred by a periodically moving rectangular bar are simulated by the discrete element method (DEM). Influence of mechanical properties of the particle material…
In this study, a fast multipole method (FMM) is used to decrease the computational time of a fully-coupled poroelastic hydraulic fracture model with a controllable effect on its accuracy. The hydraulic fracture model is based on the…
We introduce a numerical method for investigating interfacial flows coupled with frictional solid particles. Our method combines the lattice Boltzmann method (LBM) to model the dynamics of a two-component fluid and the discrete element…
Coupled multiphysics simulations for high-dimensional, large-scale problems can be prohibitively expensive due to their computational demands. This article presents a novel framework integrating a deep operator network (DeepONet) with the…
In this work, we present an alternative methodology to solve the particle-fluid interaction in the resolved CFDEM coupling framework. This numerical approach consists of coupling a Discrete Element Method (DEM) with a Computational Fluid…
In the present work, we investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density functional theory. We first investigate the robustness of viable…
Atomistic-continuum multiscale modelling is becoming an increasingly popular tool for simulating the behaviour of materials due to its computational efficiency and reliable accuracy. In the case of ferromagnetic materials, the atomistic…
This paper deals with the formulation, calibration, and validation of a Lattice Discrete Particle Model (LDPM) for the simulation of the pressure-dependent inelastic response of granular rocks. LDPM is formulated in the framework of…
Chemically-active colloids modify the concentration of chemical solutes surrounding them in order to self-propel. In doing so, they generate long-ranged hydrodynamic flows and chemical gradients that modify the trajectories of other…
Development of algorithms and growth of computational resources in the past decades have enabled simulations of sediment transport processes with unprecedented fidelities. The Computational Fluid Dynamics--Discrete Element Method (CFD--DEM)…