Computer simulation of liquids
Computer simulation of liquids
Domain decomposition: parallel multilevel methods for elliptic partial differential equations
Domain decomposition: parallel multilevel methods for elliptic partial differential equations
Adaptive mesh and algorithm refinement using direct simulation Monte Carlo
Journal of Computational Physics
Hybrid atomistic-continuum formulations and the moving contact-line problem
Journal of Computational Physics
Statistical error in particle simulations of hydrodynamic phenomena
Journal of Computational Physics
A hybrid continuum/particle approach for modeling subsonic, rarefied gas flows
Journal of Computational Physics
Measurement bias of fluid velocity in molecular simulations
Journal of Computational Physics
Algorithm refinement for the stochastic Burgers' equation
Journal of Computational Physics
A stochastic boundary forcing for dissipative particle dynamics
Journal of Computational Physics
Journal of Computational Physics
A continuum-atomistic simulation of heat transfer in micro- and nano-flows
Journal of Computational Physics
Analytical and numerical study of coupled atomistic-continuum methods for fluids
Journal of Computational Physics
Velocity limit in DPD simulations of wall-bounded flows
Journal of Computational Physics
A Control Algorithm for Multiscale Simulations of Liquid Water
ICCS '08 Proceedings of the 8th international conference on Computational Science, Part II
Triple-decker: Interfacing atomistic-mesoscopic-continuum flow regimes
Journal of Computational Physics
Atomistic hybrid DSMC/NEMD method for nonequilibrium multiscale simulations
Journal of Computational Physics
Non-periodic Molecular Dynamics simulations of coarse grained lipid bilayer in water
Computers & Mathematics with Applications
Time-dependent and outflow boundary conditions for Dissipative Particle Dynamics
Journal of Computational Physics
A hybrid molecular continuum method using point wise coupling
Advances in Engineering Software
Proper orthogonal decomposition of atomistic flow simulations
Journal of Computational Physics
A multiscale method for micro/nano flows of high aspect ratio
Journal of Computational Physics
Parallel multiscale simulations of a brain aneurysm
Journal of Computational Physics
Hybrid molecular-continuum methods: From prototypes to coupling software
Computers & Mathematics with Applications
Hi-index | 31.51 |
We present a hybrid atomistic-continuum method for multiscale simulations of dense fluids. In this method, the atomistic part is described using a molecular dynamics description, while the continuum flow is described by a finite volume discretization of the incompressible Navier-Stokes equations. The two descriptions are combined in a domain decomposition formulation using the Schwarz alternating method. A novel method has been proposed in order to impose non-periodic velocity boundary conditions from the continuum to the atomistic domain, based on an effective boundary potential, consistent body forces, a particle insertion algorithm and specular walls. The extraction of velocity boundary conditions for the continuum from the atomistic domain is formulated by taking into account the associated statistical errors. The advantages and drawbacks of the proposed Schwarz decomposition method as compared to related flux-based schemes are discussed. The efficiency and applicability of the method is demonstrated by considering hybrid and full molecular dynamics simulations of the flow of a Lennard-Jones fluid past a carbon nanotube.