First Principles Multiscale Modeling of Physicochemical Aspects of Tribology

William A. Goddard, III, Tahir Cagin, Jianwei Che, Alejandro Strachan, and Yanhua Zhou

Materials and Process Simulation Center (MSC)

California Institute of Technology (139-74)

Pasadena, CA 91125, USA

Advances in the methods of quantum mechanics, force fields, molecular dynamics, and mesoscale dynamics now allow fully first principles (de novo) predictions of the structures and static properties for many important systems and processes in the Chemical, Biological, and Materials Sciences. We are now using these techniques to examine dynamical properties of materials in contact and under sliding motions. We will report recent studies of the surface properties of materials under conditions of relative motion between the layers as a function of force and velocity. We will interpret these results in terms of the physical and chemical nature of the surfaces, the surfaces, and the medium.

Such study systems require the recent advances in multiscale modeling including:

These methods are important in allowing the description of phenomena important to tribology including

We will summarize critical aspects of these methods to multiscale modeling as useful for tribology.