Related papers: A Discrete Ion Stochastic Continuum Overdamped Sol…
In so-called Lagrangian melting problems, a solid immersed in a fluid medium is free to rotate and translate in tandem with its phase-change from solid to liquid. Such configurations may be classified as a fluid-solid interaction (FSI)…
We present a collocated-grid framework for Direct Numerical Simulations of polydisperse particles submerged in a viscous fluid. The fluid-particle forces are coupled with the Immersed Boundary Method (IBM) while the particle-particle forces…
Inferring properties of macroscopic solutions from molecular simulations is complicated by the limited size of systems that can be feasibly examined with a computer. When long-ranged electrostatic interactions are involved, the resulting…
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 study an electrolyte solution confined between planar surfaces with nonopatterned charged domains, which has been connected to a bulk ionic reservoir. The system is investigated through an improved Monte Carlo (MC)…
The ab-initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the interface is computationally demanding due to the large number of…
The Poisson--Boltzmann equation is widely used to model electrostatics in molecular systems. Available software packages solve it using finite difference, finite element, and boundary element methods, where the latter is attractive due to…
The Poisson-Boltzmann mean-field description of ionic solutions has been successfully used in predicting charge distributions and interactions between charged macromolecules. While the electrostatic model of charged fluids, on which the…
Ion partitioning between different compartments (\emph{e.g.} a porous material and a bulk solution reservoir), known as Donnan equilibrium, plays a fundamental role in various contexts such as energy, environment, or water treatment. The…
We develop a three-dimensional Eulerian framework to simulate fluid-structure interaction (FSI) problems on a fixed Cartesian grid using the geometric volume-of-fluid (VOF) method. The coupled problem involves incompressible flow and…
Discrete particle simulations are widely used to study large-scale particulate flows in complex geometries where particle-particle and particle-fluid interactions require an adequate representation but the computational cost has to be kept…
We develop stochastic mixed finite element methods for spatially adaptive simulations of fluid-structure interactions when subject to thermal fluctuations. To account for thermal fluctuations, we introduce a discrete fluctuation-dissipation…
An appropriate description of the lithiation/delithiation dynamics in bi-phasic primary cathode particles of Li-ion batteries requires an accurate treatment of the conditions holding at the interface between the particle and the surrounding…
The Immersed Boundary Method (IBM) is a popular numerical approach to impose boundary conditions without relying on body-fitted grids, thus reducing the costly effort of mesh generation. To obtain enhanced accuracy, IBM can be combined with…
Phoretic colloids self-propel thanks to surface flows generated in response to surface gradients (thermal, electrical, or chemical), that are self-induced and/or generated by other particles. Here we present a scalable and versatile…
We introduce a novel meshless simulation method for the McKean-Vlasov Stochastic Differential Equation (MV-SDE) utilizing deep learning, applicable to both self-interaction and interaction scenarios. Traditionally, numerical methods for…
We develop an inertial coupling method for modeling the dynamics of point-like 'blob' particles immersed in an incompressible fluid, generalizing previous work for compressible fluids. The coupling consistently includes excess (positive or…
Immersed boundary-lattice Boltzmann method (IB-LBM) has been widely used for simulation of particle-laden flows recently. However, it was limited to small-scale simulations with no more than O(103) particles. Here, we expand IB-LBM for…
The standard Poisson-Boltzmann model for molecular electrostatics assumes a sharp variation of the permittivity and salt concentration along the solute-solvent interface. The discontinuous field parameters are not only difficult…
We investigate the phase diagram of bosons interacting via Feshbach-resonant pairing interactions in a one-dimensional lattice. Using large scale density matrix renormalization group (DMRG) and field theory techniques we explore the atomic…