Treatment of long-range interactions arising in the Enskog-Vlasov description of dense fluids

The kinetic theory of rarefied gases and numerical schemes based on the Boltzmann equation, have evolved to the cornerstone of non-equilibrium gas dynamics. However, their counterparts in the dense regime remain rather exotic for practical non-continuum scenarios. This problem is partly due to the fact that long-range interactions arising from the attractive tail of molecular potentials, lead to a computationally demanding Vlasov integral. This study focuses on numerical remedies for efficient stochastic particle simulations based on the Enskog–Vlasov kinetic equation. In particular, we devise a Poisson type elliptic equation which governs the underlying long-range interactions. The idea comes through fitting a Green function to the molecular potential, and hence deriving an elliptic equation for the associated fundamental solution. Through this transformation of the Vlasov integral, efficient Poisson type solvers can be readily employed in order to compute the mean field forces. Besides the technical aspects of different numerical schemes for treatment of the Vlasov integral, simulation results for evaporation of a liquid slab into the vacuum are presented. It is shown that the proposed formulation leads to accurate predictions with a reasonable computational cost.

Mohammadhossein Gorji, Mohsen Sadr

The kinetic theory of rarefied gases and numerical schemes based on the Boltzmann equation, have evolved to the cornerstone of non-equilibrium gas dynamics. However, their counterparts in the dense regime remain rather exotic for practical non-continuum scenarios. This problem is partly due to the fact that long-range interactions arising from the attractive tail of molecular potentials, lead to a computationally demanding Vlasov integral. This study focuses on numerical remedies for efficient stochastic particle simulations based on the Enskog-Vlasov kinetic equation. In particular, we devise a Poisson type elliptic equation which governs the underlying long-range interactions. The idea comes through fitting a Green function to the molecular potential, and hence deriving an elliptic equation for the associated fundamental solution. Through this transformation of the Vlasov integral, efficient Poisson type solvers can be readily employed in order to compute the mean field forces. Besides the technical aspects of different numerical schemes for treatment of the Vlasov integral, simulation results for evaporation of a liquid slab into the vacuum are presented. It is shown that the proposed formulation leads to accurate predictions with a reasonable computational cost. (C) 2018 Elsevier Inc. All rights reserved.

2019

Spectral methods for kinetic theory models of viscoelastic fluids

This work is dedicated to the construction of numerical techniques for the models of viscoelastic fluids that result from polymer kinetic theory. Our main contributions are as follows: Inspired by the interpretation of the Oldroyd B model of dilute polymer solutions as a suspension of Hookean dumbbells in a Newtonian solvent, we have constructed new numerical methods for this model that respect some important properties of the underlying differential equations, namely the positive definiteness of the conformation tensor and an energy estimate. These methods have been implemented on the basis of a spectral discretization for simple Couette and Poiseuille planar flows as well as flow past a cylinder in a channel. Numerical experiments confirm the enhanced stability of our approach. Spectral methods have been designed and implemented for the simulation of mesoscopic models of polymeric liquids that do not possess closed-form constitutive equations. The methods are based on the Fokker-Planck equations rather than on the equivalent stochastic differential equations. We have considered the FENE dumbbell model of dilute polymer solutions and the Öttinger reptation model of concentrated polymer solutions. The comparison with stochastic simulation techniques has been performed in the cases of both homogeneous flows and the flow past a cylinder in a channel. Our method turned out to be more efficient in most cases.

EPFL2003

Integrated Heart-Coupling multiscale and multiphysics models for the simulation of the cardiac function

Toni Mikael Lassila, Alfio Quarteroni, Simone Rossi, Ricardo Esteban Ruiz Baier

Mathematical modeling of the human heart and its function can expand our understanding of various cardiac diseases, which remain the most common cause of death in the developed world. Like other physiological systems, the heart can be understood as a complex multiscale system involving interacting phenomena at the molecular, cellular, tissue, and organ levels. This article addresses the numerical modeling of many aspects of heart function, including the interaction of the cardiac electrophysiology system with contractile muscle tissue, the sub-cellular activation contraction mechanisms, as well as the hemodynamics inside the heart chambers. Resolution of each of these sub-systems requires separate mathematical analysis and specially developed numerical algorithms, which we review in detail. By using specific sub-systems as examples, we also look at systemic stability, and explain for example how physiological concepts such as microscopic force generation in cardiac muscle cells, translate to coupled systems of differential equations, and how their stability properties influence the choice of numerical coupling algorithms. Several numerical examples illustrate three fundamental challenges of developing multiphysics and multiscale numerical models for simulating heart function, namely: (i) the correct upscaling from single-cell models to the entire cardiac muscle, (ii) the proper coupling of electrophysiology and tissue mechanics to simulate electromechanical feedback, and (iii) the stable simulation of ventricular hemodynamics during rapid valve opening and closure. (C) 2016 Elsevier B.V. All rights reserved.

Elsevier Science Sa2017