Molecular transport and flow past hard and soft surfaces: Computer simulation of model systems
arXiv:1005.1011 · doi:10.1088/0953-8984/23/18/184105
Abstract
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained polymer model. Hard, corrugated substrates are modelled by an FCC Lennard-Jones solid while polymer brushes are investigated as a prototypical example of a soft, deformable surface. From the molecular simulation we extract the coarse-grained parameters that characterise the equilibrium and flow properties of the liquid in contact with the substrate: the surface and interface tensions, and the parameters of the hydrodynamic boundary condition. The so-determined parameters enter a continuum description like the Stokes equation or the lubrication approximation.
41 pages, 13 figures
References in corpus (19)
- Comparison of Dissipative Particle Dynamics and Langevin thermostats for out-of-equilibrium simulations of polymeric systems
- Multiscale modelling of liquids with molecular specificity
- Multiscale coupling of molecular dynamics and hydrodynamics: application to DNA translocation through a nanopore
- Capillary filling in patterned channels
- Thermal noise influences fluid flow in thin films during spinodal dewetting
- Cyclic motion and inversion of surface flow direction in a dense polymer brush under shear
- Random-roughness hydrodynamic boundary conditions
- Tuning density profiles and mobility of inhomogeneous fluids
- Tunable-slip boundaries for coarse-grained simulations of fluid flow
- Temperature dependence of the slip length in polymer melts at attractive surfaces
- Slip-controlled thin film dynamics
- Shear rate threshold for the boundary slip in dense polymer films
- Capillary filling in microchannels patterned by posts
- Dynamical Mutation of Dark Energy
- Capillary filling with wall corrugations] Capillary filling in microchannels with wall corrugations: A comparative study of the Concus-Finn criterion by continuum, kinetic and atomistic approaches
- Statics and dynamics of a cylindrical droplet under an external body force
- Slip vs viscoelasticity in dewetting thin films
- A thin film model for corotational Jeffreys fluids under strong slip
- Generating multi-chain configurations of an inhomogeneous melt from the knowledge of single-chain properties
Cited by in corpus (6)
- Parameter passing between Molecular Dynamics and continuum models for droplets on solid substrates - The static case
- Correlation between surface topography and slippage: a Molecular Dynamics study
- Statics of polymer droplets on deformable surfaces
- Gradient dynamics model for drops spreading on polymer brushes
- Brushes of semiflexible polymers in equilibrium and under flow in super-hydrophobic regime
- Droplet transport in a nanochannel coated by hydrophobic semiflexible polymer brushes: the effect of chain stiffness