Student Researchers: Andrew Young and Norman Chamusah
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 chemicals have an effect on the rubber crosslink density, filler surface and aging characteristics of the rubbers. The main goal was to use the sorption energies to make predictions of the relative strengths and favorability of the interactions between the given chemicals and fillers. A series of milestones were accomplished in this study: chemicals were optimized on new filler surfaces and protocols were developed to minimize computational cost for this step, energies were evaluated at different levels of theory to capture primary components of the interactions energies for the two different types of fillers, and results were analyzed to gain a deeper molecular level understanding of the impact of chemical structure on sorption properties.
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Areas of Study
Taylor Hall308 E. University StreetWooster, OH 44691Phone: 330-263-2478JMiddleton@Wooster.edu
1189 Beall Avenue, Wooster, Ohio 44691. (330) 263-2000
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