Multiscale modelling of liquids with molecular specificity
arXiv:physics/0608220 · doi:10.1103/PhysRevLett.97.134501
Abstract
The separation between molecular and mesoscopic length and time scales poses a severe limit to molecular simulations of mesoscale phenomena. We describe a hybrid multiscale computational technique which address this problem by keeping the full molecular nature of the system where it is of interest and coarse-graining it elsewhere. This is made possible by coupling molecular dynamics with a mesoscopic description of realistic liquids based on Landau's fluctuating hydrodynamics. We show that our scheme correctly couples hydrodynamics and that fluctuations, at both the molecular and continuum levels, are thermodynamically consistent. Hybrid simulations of sound waves in bulk water and reflected by a lipid monolayer are presented as illustrations of the scheme.
References in corpus (6)
- Continuum-particle hybrid coupling for mass, momentum and energy transfers in unsteady fluid flow
- Foundations of Dissipative Particle Dynamics
- USHER: an algorithm for particle insertion in dense fluids
- Efficient numerical integrators for stochastic models
- Energy controlled insertion of polar molecules in dense fluids
- Coupled applications on distributed resources
Cited by in corpus (19)
- Hamiltonian adaptive resolution simulation for molecular liquids
- Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat
- Adaptive Resolution Simulation of Liquid Water
- Fluctuating hydrodynamic modelling of fluids at the nanoscale
- A Macromolecule in a Solvent: Adaptive Resolution Molecular Dynamics Simulation
- Modeling Diffusive Dynamics in Adaptive Resolution Simulation of Liquid Water
- Coupling atomistic and continuum hydrodynamics through a mesoscopic model: application to liquid water
- Control-volume representation of molecular dynamics
- Molecular transport and flow past hard and soft surfaces: Computer simulation of model systems
- Application of the Eckart frame to soft matter: rotation of star polymers under shear flow
- Using field theory to construct hybrid particle-continuum simulation schemes with adaptive resolution for soft matter systems
- Quantitative reintepretation of quartz-crystal-microbalance experiments with adsorbed particles using analytical hydrodynamics
- A hybrid particle-continuum resolution method and its application to a homopolymer solution
- Coupled applications on distributed resources
- Meshfree method for fluctuating hydrodynamics
- Towards a mesoscopic model of water-like fluids with hydrodynamic interactions
- Sound waves, diffusive transport, and wall slip in nanoconfined compressible fluids
- Multiscale Modeling and Coarse Graining of Polymer Dynamics: Simulations Guided by Statistical Beyond-Equilibrium Thermodynamics
- The Application Hosting Environment: Lightweight Middleware for Grid-Based Computational Science