Coupling atomistic and continuum hydrodynamics through a mesoscopic model: application to liquid water
arXiv:0908.0397 · doi:10.1063/1.3272265
Abstract
We have conducted a triple-scale simulation of liquid water by concurrently coupling atomistic, mesoscopic, and continuum models of the liquid. The presented triple-scale hydrodynamic solver for molecular liquids enables the insertion of large molecules into the atomistic domain through a mesoscopic region. We show that the triple-scale scheme is robust against the details of the mesoscopic model owing to the conservation of linear momentum by the adaptive resolution forces. Our multiscale approach is designed for molecular simulations of open domains with relatively large molecules, either in the grand canonical ensemble or under non-equilibrium conditions.
triple-scale simulation, molecular dynamics, continuum, water
References in corpus (6)
- Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat
- Adaptive Resolution Simulation of Liquid Water
- Multiscale modelling of liquids with molecular specificity
- Some fundamental problems for an energy conserving adaptive resolution molecular dynamics scheme
- Adaptive molecular resolution via a continuous change of the phase space dimensionality
- Stochastic Hard-Sphere Dynamics for Hydrodynamics of Non-Ideal Fluids
Cited by in corpus (16)
- Hamiltonian adaptive resolution simulation for molecular liquids
- Adaptive resolution molecular dynamics simulation through coupling to an internal particle reservoir
- Coupling different levels of resolution in molecular simulations
- Grand-canonical-like molecular-dynamics simulations by using an adaptive-resolution technique
- Classical-path integral adaptive resolution in molecular simulation: towards a smooth quantum-classical coupling
- ESPResSo++ 2.0: Advanced methods for multiscale molecular simulation
- Multiscale modeling and simulation for polymer melt flows between parallel plates
- Open-Boundary Hamiltonian adaptive resolution. From grand canonical to non-equilibrium molecular dynamics simulations
- Formulation of Liouville's Theorem for Grand Ensemble Molecular Simulations
- Adaptive Resolution Simulation in Equilibrium and Beyond
- Towards Open Boundary Molecular Dynamics Simulation of Ionic Liquids
- Simulation of many-electron systems that exchange matter with the environment
- Scalable and fast heterogeneous molecular simulation with predictive parallelization schemes
- Getting excited: Challenges in quantum-classical studies of excitons in polymeric systems
- Adaptive Boundaries in Multiscale Simulations
- Simulation of a particle domain in a continuum/fluctuating hydrodynamics reservoir