Professor John Beauregard and Chris Zoto '06: An On the Surface Look at Molecules
by Stacey MacDonald '06

July, 2005—Dr. John N. Beauregard ’86, assistant professor of Chemistry, and Chris Zoto ’06 of Worcester, have been working diligently on their summer research project. However, you won’t ever see them wearing safety goggles or handling glass beakers. The only danger that Beauregard and Zoto have to worry about in their research is the occasional paper cut.

This is because they are not performing actual laboratory experiments but, instead, simulating experiments on a computer. Recent advances in computer technology have brought computational chemistry into the mainstream of science. Computers are now powerful tools for modeling the behavior of real chemical systems. However, Dr. Beauregard notes, “The process we follow is similar to that of an experimentalist. We create our computer programs one step at a time, much the same as an experimentalist builds an instrument.”

Beauregard and Zoto model the chemistry that occurs on solid surfaces. Dr. Beauregard explained that many important processes involve molecules attached to surfaces. For example, surfaces act as catalysts for many important chemical reactions. They can also be used to filter impurities out of the air or water. In addition, molecules attached to a solid surface can be used to protect the surface, either by shielding it from corrosive molecules or by acting as a lubricant.

Beauregard and Zoto draw upon research done by both experimentalists and other theoreticians to make original, realistic computer models. Their models simulate how gas molecules “stick” to a surface and, in particular, how some molecules are “stickier” than others. They are exploring the use of surfaces to separate the different types of molecules in a mixture. Specifically, they manipulate the surface temperature in order to control which molecules stick and which do not. The findings of this project have real-world applications. “People are trying to separate mixtures all the time,” Beauregard states. “A familiar example is a drug test, which uses a technique called chromatography to separate the different molecules found in blood. The molecules become separated, in part, because of their different affinities for a surface.”

Zoto is the third undergraduate student chosen to work with Dr. Beauregard on this project, succeeding Kim Dolan ’04 and Ryan Barba ’06. Although Dr. Beauregard had several outstanding candidates apply for the summer research internship, he chose Zoto because he had the best background for the project. “Computational chemistry involves computer programming, as well as physical chemistry and mathematics. Chris is a double major in chemistry and mathematics," he said. "In addition, he is intelligent, conscientious, hardworking, and persistent, which are the characteristics I was looking for in a summer intern."

After graduation, Zoto plans on attending graduate school for a Ph.D. in organic chemistry. When asked about his experience working with Dr. Beauregard, he states, “This project has prepared me for coursework in graduate school. I am learning something new everyday.”