Patent ID: 7062421

Claim:
A method for predicting the adhesive interaction between a surface and a polymer, comprising the steps of: a) identifying interacting chemical segments on both the surface and the polymer; b) generating models of the interacting segments, said models describing the spatial relationship of each atom in the segment and the connectivity between the atoms; c) merging the models of each surface segment with each polymer segment to describe each possible interacting surface/polymer pair; d) generating several hundred random configurations for each surface/polymer pair merged models, by choosing random values for the six spatial variables, that describe the relative orientations of two objects; e) optimizing the atomic coordinates of each surface/polymer segment interaction model by calculating the minimum of the molecular potential energy; f) computing the pair interaction energy for each merged model pair; g) averaging the pair interaction energies; and h) comparing the average pair interaction energies of each surface/polymer pair to choose the best pair for the intended application.