Molecular Dynamics Results on the Pressure Tensor of Polymer Films

Details Molecular Dynamics Results on the Pressure Tensor of Polymer Films Molecular Dynamics Results on the Pressure Tensor of Polymer Films

2000-11-23

arxiv.org/abs/cond-mat/0011412v1

J. Chem. Phys. 113, 4444 (2000)

Physics

Condensed Matter

Soft Condensed Matter

25 pages of REVTeX v3.1, 11 PostScript figures

Scientific paper

10.1063/1.1288390

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.

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