相关论文: Control-volume representation of molecular dynamic…
A volume-filtered Euler-Lagrange large eddy simulation methodology is used to predict the physics of turbulent liquid-solid slurry flow through a horizontal pipe. A dynamic Smagorinsky model based on Lagrangian averaging is employed to…
Mesoscale phenomena -- involving a level of description between the finest atomistic scale and the macroscopic continuum -- can be studied by a variation on the usual atomistic-level molecular dynamics (MD) simulation technique. In…
A moving mesh discontinuous Galerkin method is presented for the numerical solution of hyperbolic conservation laws. The method is a combination of the discontinuous Galerkin method and the mesh movement strategy which is based on the…
Molecular dynamics (MD) simulations are used to determine the diffusion coefficients, electrophoretic mobilities and electrical conductivity of a charged colloidal suspension in the salt-free regime as a function of the colloid charge. The…
We discuss the design of state-of-the-art numerical methods for molecular dynamics, focusing on the demands of soft matter simulation, where the purposes include sampling and dynamics calculations both in and out of equilibrium. We discuss…
Blood vessel constriction is simulated with particle-based method using a molecular dynamics authoring software known as Molecular Workbench (WM). Blood flow and vessel wall, the only components considered in constructing a blood vessel,…
Motivated by challenges in Earth mantle convection, we present a massively parallel implementation of an Eulerian-Lagrangian method for the advection-diffusion equation in the advection-dominated regime. The advection term is treated by a…
We propose a method for multi-scale hybrid simulations of molecular dynamics (MD) and computational fluid dynamics (CFD). In the method, usual lattice-mesh based simulations are applied for CFD level, but each lattice is associated with a…
Multiparticle collision dynamics (MPCD) enables to simulate fluid dynamics including both hydrodynamics and thermal fluctuations. Its main use concerns complex fluids, where the solvent interacts with concentrated solutes, may they be…
In this paper we study vakonomic dynamics on contact systems with nonlinear constraints. In order to obtain the dynamics, we consider a space of admisible paths, which are the ones tangent to a given submanifold. Then, we find the critical…
The description of the dynamics of a complex, high-dimensional system in terms of a low-dimensional set of collective variables Y can be fruitful if the low dimensional representation satisfies a Langevin equation with drift and diffusion…
We present a new Eulerian framework for the computation of turbulent compressible multiphase channel flows, specifically to assess turbulence modulation by dispersed particulate matter in dilute concentrations but with significant mass…
Dispersion of a passive scalar from concentrated sources in fully developed turbulent channel flow is studied with the probability density function (PDF) method. The joint PDF of velocity, turbulent frequency and scalar concentration is…
We present a fully covariant transport framework for Molecular Dynamics that enables a consistent description of the evolution of relativistic N-body systems. For the first time, we derive relativistic equations of motion incorporating both…
This paper considers magnetohydrodynamics (MHD) and some of its applications from the perspective of differential geometry, considering the dynamics of an ideal fluid flow and magnetic field on a general three-dimensional manifold, equipped…
The immersed boundary method is a mathematical framework for modeling fluid-structure interaction. This formulation describes the momentum, viscosity, and incompressibility of the fluid-structure system in Eulerian form, and it uses…
We compare a newly developed hybrid simulation method which combines classical molecular dynamics (MD) and computational fluid dynamics (CFD) to a simulation consisting only of molecular dynamics. The hybrid code is composed of three…
To extend the discrete velocity method (DVM) and unified methods to more realistic boundary conditions, a Cercignani-Lampis (CL) boundary with different momentum and thermal energy accommodations is proposed and integrated into the DVM…
In this paper we study the controllability problem for a symmetric-top molecule, both for its classical and quantum rotational dynamics. The molecule is controlled through three orthogonal electric fields interacting with its electric…
Common modal decomposition techniques for flowfield analysis, data-driven modeling and flow control, such as proper orthogonal decomposition (POD) and dynamic mode decomposition (DMD) are usually performed in an Eulerian (fixed) frame of…