The effect of solid wall interaction on an amorphous polyethylene thin film, using a Monte Carlo simulation on a high coordination lattice

• Published in: Polymer (Guilford) Vol. 40; no. 16; pp. 4685 - 4694
• Main Authors: Jang, J.H., Mattice, W.L.
• Format: Journal Article
• Language: English
• Published: Oxford Elsevier Ltd 01.07.1999; Elsevier
• Subjects: Amorphous polyethylene thin film; Applied sciences; Exact sciences and technology; Free standing film; Organic polymers; Physicochemistry of polymers; Properties and characterization; Solid wall interaction; Structure, morphology and analysis; Solid wall interaction; Free standing film; Amorphous polyethylene thin film; Monte Carlo method; Polyethylene; Transverse profile; Computer simulation; Temperature effect; Theoretical study; Density distribution; Intramolecular mobility; Layer thickness; Thin film; Monodispersed polymer; Adsorbed state; Lattice model; Amorphous polymer; Wall effect
• ISSN: 0032-3861; 1873-2291
• DOI: 10.1016/S0032-3861(99)00071-3

A Monte Carlo simulation on a high coordination lattice employing the RIS scheme for short-range interaction and a Lennard–Jones potential for long-range interaction was carried out on C120 polyethylene thin film adsorbed at an impenetrable solid wall as well as free-standing films at 443 and 343K, respectively. The interaction between the solid wall and polymer chains was given by a step-like function whose well depth is ϵ. Three ϵ values, −6.0, −2.0, and 0.0kJ/mol, were tested in order to study the influence of the solid wall on the static and dynamic properties of the film. Significant density increase near the solid wall with the strongest interaction was observed, giving rise to the contraction of film thickness, which is in accordance with experimental observation. The presence of the solid wall reduces the interfacial width relative to the free-standing film and the extent of the reduction shows a tendency to grow with the strength of the interaction and lowering temperature. The population of chain end groups is significantly depressed near the attractive solid wall. The chain mobility as a whole in the normal direction toward the film surface is retarded near the free surface and the solid wall, while the bead mobility is dependent on the nature of interactions.