Surface Competition of Selected Cure Chemicals, Antioxidants, Silanes and Water onto Model Carbon Black, Zinc Oxide and Amorphous Silica Surfaces
Student Researchers: Melissa Venecek, Pam Wales
Faculty Advisor: Sarah Schmidtke (Chemistry)
This project was developed as a computational chemistry project to compute the relative sorption energies and model the structures of selected rubber chemicals on filler surfaces. The compounds are used in the vulcanization process for producing tires. The main goal was to use free energy of sorption as a measure of the surface competition by each rubber chemical. The chemicals have an effect on the rubber crosslink density, filler surface and aging characteristics of the rubbers. Each of these rubber compounds sorbs onto a filler, but unfortunately there is not much knowledge as to how the rubber chemicals interact with the fillers. Throughout this research there were four specific milestones: obtaining the lowest energy geometry of the chemicals sorbed onto filler surfaces, computation of relative solvation energies of rubber chemicals, finding a successful computational method for obtaining sorption energies and obtaining the relative energies of absorption for each rubber chemical on each filler surface. All of the calculations in this study were performed using the Gaussian 03 computational chemistry program.