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Molecular dynamics simulation study of the dynamics of fluids at solid‐liquid interfaces
Author(s) -
Winkler Roland G.,
Schmid Rolf H.,
Reineker Peter
Publication year - 1996
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.19961060133
Subject(s) - hexadecane , molecular dynamics , perpendicular , diffusion , particle (ecology) , lennard jones potential , materials science , dynamics (music) , diffusion equation , anisotropy , self diffusion , thermodynamics , chemistry , physics , computational chemistry , optics , geometry , mathematics , organic chemistry , oceanography , service (business) , economy , self service , marketing , acoustics , business , economics , geology
Abstract The dynamics of fluids at solid‐liquid interfaces is investigated. In particular, we consider a simple Lennard‐Jones fluid as well as a melt of hexadecane chains. For the Lennard‐Jones fluid, the numerical results are compared with analytical calculations based on the diffusion equation, which shows that the numerical results can very well by described by the solution of the diffusion equation for reflecting surfaces. The diffusion coefficient is practically independent of the position within the film, although the fluid is inhomogeneous perpendicular to the surface. In contrast, the dynamics of the centers of mass of hexadecane molecules perpendicular to repulsive surfaces is severely slowed down due to their extended and anisotropic nature and cannot be described by a single particle diffusion equation.