Atomistic and Coarse Grained Models for Property Predictions of Environmentally Friendly Lubricants

Mary Biddy, University of Wisconsin

Molecular models and simulation methods have been developed to understand the structure-property relationships for vegetable oil based lubricants. Other environmentally friendly systems that are developed from vegetable oils, including biodegradable polymers, waxes, printing inks, and paints, could greatly benefit from the molecular-level insights attainable through simulations. The limitations of modeling these systems, however, result from their molecular size and complexity. For example, waxes are a mixture of a broad range of chemical components that are equally important and must each be included for accurate modeling. Polymers tend to be very large molecules with thousands of atoms per chain. To study these triglyceride-based systems with our current united atom force field would be very computationally costly and, in most cases, unfeasible. Therefore, we are developing a coarse grained representation of triglyceride molecules that accounts for both physical and structural properties. The systematic approach used for creating the coarse grained force field and preliminary simulation results will be presented.

Abstract Author(s): Mary J. Biddy<br />Juan J. de Pablo