Data processing: structural design – modeling – simulation – and em – Simulating nonelectrical device or system – Chemical
Reexamination Certificate
2006-06-13
2006-06-13
Paladini, Albert W. (Department: 2125)
Data processing: structural design, modeling, simulation, and em
Simulating nonelectrical device or system
Chemical
C156S064000, C356S035000
Reexamination Certificate
active
07062421
ABSTRACT:
This invention relates to a process for using computerized molecular interaction modeling to predict the adhesive interactions between a substrate and a polymer. The molecular modeling method may be used to predict and select optimal adhesion promoting monomers for use in latex polymer coatings, providing the best wet adhesion to alkyd-coated substrates. The molecular modeling method could also predict substrate polymer pairs having the least affinity, and thus the most useful as a release liner. The method involves 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; andh) comparing the average pair interaction energies of each surface/polymer pair to choose the best pair for the intended application.
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Farwaha, Rajeev; Lee, Sharon; and Jacobson, Solomon H.; “Molecular Modeling of Adhesion Promoting Monomers for Coatings”, Feb. 21-23, 2001.
Farwaha Rajeev
Jacobson Solomon
Lee Sharon P.
Celanese International Corporation
Ferrell Michael W.
Paladini Albert W.
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