Related papers: A scalable method to model large suspensions of co…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
This article delves into the micro-macro modeling of polymeric fluids, considering various microscopic potential energies, including the classical Hookean potential, as well as newly proposed modified Morse and Elastic-plastic potentials.…
A substantial number of algorithms exists for the simulation of moving particles suspended in fluids. However, finding the best method to address a particular physical problem is often highly non-trivial and depends on the properties of the…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
It is well known that the number of particles should be scaled up to enable industrial scale simulation. The calculations are more computationally intensive when the motion of the surrounding fluid is considered. Besides the advances in…
Various aspects of self-motility of chemically active colloids in Newtonian fluids can be captured by simple models for their chemical activity plus a phoretic slip hydrodynamic boundary condition on their surface. For particles of simple…
The interaction between thin structures and incompressible Newtonian fluids is ubiquitous both in nature and in industrial applications. In this paper we present an isogeometric formulation of such problems which exploits a boundary…
Modeling dispersed solid phases in fluids still represents a computational challenge when considering a small-scale coupling in wide systems, such as the atmosphere or industrial processes at high Reynolds numbers. A numerical method is…
In the present paper, a fluid-particle coupling method is directly derived from the Navier-Stokes equations (NSE) by applying the concept of volume-filtering, yielding a physically consistent methodology to incorporate solid wall boundary…
Thermally induced particle flow in a charged colloidal suspension is studied in a fluid-mechanical approach. The force density acting on the charged boundary layer is derived in detail. From Stokes' equation with no-slip boundary conditions…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
We present a new hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of spherical colloidal particles. The solvent is modeled on the level of the lattice-Boltzmann method while the…
Due to the complex interplay between surface adsorption and hydrodynamic interactions, representative microscopic mechanisms of colloidal membrane fouling are still not well understood. Numerical simulations overcome experimental…
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…
An accurate prediction of the translational and rotational motion of particles suspended in a fluid is only possible if a complete set of correlations for the force coefficients of fluid-particle interaction is known. The present study is…
We study the autophoretic motion of a spherical active particle interacting chemically and hydrodynamically with its fluctuating environment in the limit of rapid diffusion and slow viscous flow. Then, the chemical and hydrodynamic fields…
The so-called 'raspberry' model refers to the hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of colloidal particles, originally developed by [V. Lobaskin and B. D\"unweg, New J.…
We introduce a full-Lagrangian heterogeneous multiscale method (LHMM) to model complex fluids with microscopic features that can extend over large spatio-temporal scales, such as polymeric solutions and multiphasic systems. The proposed…
We consider the design of structure-preserving discretization methods for the solution of systems of boundary controlled Partial Differential Equations (PDEs) thanks to the port-Hamiltonian formalism. We first provide a novel general…
We propose an improved effective-medium theory to obtain the concentration dependence of the viscosity of particle suspensions at arbitrary volume fractions. Our methodology can be applied, in principle, to any particle shape as long as the…