An exact treatment of ellipsoid-substrate interactions

¹  Sharif University of Technology, Department of Physics - P.O. Box 11365-9161, Tehran, Iran
²  Institute for Studies in Theoretical Physics and Mathematics - P.O. Box 19395-5531, Tehran, Iran

Corresponding author: mehrtash@physics.sharif.edu

Received: 30 October 2006
Accepted: 20 November 2006

Abstract

We present an exact treatment of the pairwise surface interactions of biaxial ellipsoidal bodies and derive the exact explicit expressions for the attractive-repulsive Lennard-Jones(6-12) ellipsoid-substrate interactions. The applicability of the results at nanoscale as a coarse-grained description of molecule-substrate interactions has been studied through presenting parameterizations for a number of small biaxial molecules. The study concludes that the anisotropic coarse-grained potential reproduces the atomistic interactions of ellipsoid-like rigid molecules perfectly, with a negligible error of less than 3%.