Molecular Dynamics Results on the Pressure Tensor of Polymer Films
arXiv:cond-mat/0011412 · doi:10.1063/1.1288390
Abstract
Polymeric thin films of various thicknesses, confined between two repulsive walls, have been studied by molecular dynamics simulations. Using the anisotropy of the perpendicular and parallel components of the pressure tensor the surface tension of the system is calculated for a wide range of temperature and for various film thicknesses. Three methods of determining the pressure tensor are compared: the method of Irving and Kirkwood (IK), an approximation thereof (IK1), and the method of Harasima (H). The IK- and the H-methods differ in the expression for the parallel component, but not for the normal component of the pressure tensor. Both methods yield a constant normal component throughout the film, as required by mechanical stability, whereas the IK1-method leads to strong oscillations. However, all methods give the same expression for the surface tension.
25 pages of REVTeX v3.1, 11 PostScript figures
References in corpus (2)
Cited by in corpus (29)
- Reduction of the Glass Transition Temperature in Polymer Films: A Molecular-Dynamics Study
- Mesoscale computational studies of membrane bilayer remodeling by curvature-inducing proteins
- Critical heat flux around strongly-heated nanoparticles
- Nanoconfined fluids: Uniqueness of water compared to other liquids
- A perspective on the microscopic pressure (stress) tensor: history, current understanding, and future challenges
- Parameter passing between Molecular Dynamics and continuum models for droplets on solid substrates - The static case
- Water under extreme confinement in graphene: Oscillatory dynamics, structure, and hydration pressure explained as a function of the confinement width
- Direct calculation of interfacial tensions from computer simulation: Results for freely jointed tangent hard sphere chains
- Structural behavior and dynamics of an anomalous fluid between solvophilic and solvophobic walls: templating, molding and superdiffusion
- Crystallization of hard spheres revisited. II. Thermodynamic modeling, nucleation work, and the surface of tension
- Local Elastic Constants in Thin Films of an FCC Crystal
- Pressure, surface tension and curvature in active systems: A touch of equilibrium
- Molecular transport and flow past hard and soft surfaces: Computer simulation of model systems
- Mapping molecular models to continuum theories for partially miscible fluids
- Pressure Gradients Fail to Predict Diffusio-Osmosis
- Polymer nano-doplets forming liquid bridges in chemically structured slit pores: A computer simulation
- Wall-liquid and wall-crystal interfacial free energies via thermodynamic integration: A molecular dynamics simulation study
- Effects of confinement between attractive and repulsive walls on the thermodynamics of an anomalous fluid
- Lennard-Jones systems near solid walls: Computing interfacial free energies from molecular simulation methods
- Controlling bubble coalescence in metallic foams: A simple phase field-based approach
- Stochastic Rotation Dynamics simulations of wetting multi-phase flows
- Profile blunting and flow blockage in a yield stress fluid: A molecular dynamics study
- A multi-phase-field method for surface tension-induced elasticity
- Correlations of tensor field components in isotropic systems with an application to stress correlations in elastic bodies
- Phase separation in fluids exposed to spatially periodic external fields
- Hydrodynamics Across a Fluctuating Interface
- Computing chemical potentials of adsorbed or confined fluids
- Shear-stress fluctuations in free-standing polymer films
- Molecular Dynamics Study of the Sonic Horizon of Microscopic Laval Nozzles