Atomistic modeling in tribology
Abstract
The purpose of this study is to understand friction at the atomic level through computer simulations. The focus of this thesis is on sliding materials whose surfaces have been modified by various functional groups. Accordingly, a suitable force field was needed and we selected MM3 because it had been tested for a vast range of organic and inorganic molecules. Thus by relying on the MM3 potential functions, we constructed a computer program (SLICK99) to investigate atomistic friction. This software allowed us to simulate frictional effects of organic and other systems through molecular dynamics with the MM3 force field. The results from these studies are discussed.
Degree
Ph.D.
Advisors
Lipkowitz, Purdue University.
Subject Area
Chemistry
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