Design of new lubricant formulations through mechanistic modeling

The fundamental chemistry of the oxidative degradation process as a means to developing more robust lubricant formulations was studied. Pathways-based or "lumped" methods were used in modeling the oxidative degradation of lubricants. An approach based on the principles of graph theory that represents chemical species and reactions mathematically was developed so that large reaction mechanisms can be generated automatically via computer. Only the input chemicals and allowed reaction types need to be specified, and the full reaction network is created. The reaction network might then be coupled with reactor design equations which model autoxidation conditions in real systems, thus allowing features of lubricant degradation to be predicted. Application of automated mechanism generation to synthetic model lubricants was discussed. This is an abstract of a paper presented at the AIChE Annual Meeting and Fall Showcase (Cincinnati, OH 1/04/2005).