Through the development and use of sophisticated software, computational chemists combine state-of-the-art technology with scientific reasoning to tackle a variety of issues. Computational chemistry has taken a central role in answering fundamental questions in biochemistry, environmental chemistry, pharmaceutics and nanotechnology. Here at Mercyhurst, Dr. Brown and his students are using the computing facilities to investigate the stability and storage capabilities of carbon nanotubes. Carbon nanotubes are a form of carbon that possesses great strength and flexibility coupled with strong absorption properties. These properties give nanotubes much potential for uses in energy storage and nanotechnology. In fact, a program has been developed at Mercyhurst that allows for any size and shape carbon nanotube to be modeled on the computer. Talk with Dr. Brown if you are interested in learning more. The project has been funded by a grant from the American Chemical Society and students have presented their research at National conferences in New Orleans, Anaheim and San Diego.
Organosulfur Chemistry and Forensic Analysis
The research group of Jack Williams uses chemical instrumentation analyze the products of organic synthesis. In this research group, students learn to analyze reaction products using NMR, GC/MS and HPLC. Dr. Williams is also interested in the chemical analysis of flavor in roasted coffee beans.
Molecularly Imprinted Polymers
Dr. Clint Jones and his research group create molecularly imprinted polymers (MIPs) for their use in capturing a variety of molecules from water samples. MIPs can be thought of as a lock for specific chemical keys. For example, a single molecule such as caffeine is chosen as a target molecule (the key). Polymer is then synthesized around this target, and only the target molecule is later removed from the polymer matrix. Now, only caffeine molecules can fit into the cavity (the lock) created by the original template molecule. The Jones Group is investigating the use of hydrogel polymers to create MIPs in order to capture molecules such as caffeine from water samples in order to pre-concentrate such species for subsequent chemical analysis. MIPs can be created in bulk polymers like those used in acrylamide gels or within individual nanoparticles. The creation of hydrogel MIPs allows students to investigate a number of different routes for polymer synthesis and introduces students to the field of nanotechnology.
Environmental Testing and Water Analysis
The Jones group also trains students in the field of analytical chemistry by analyzing environmental water samples via traditional chemical analysis. Standard EPA protocols are used for the foundation as students learn how to use modern scientific instrumental techniques, such as: high-performance liquid chromatography (HPLC), gas chromatography/mass spectrometry (GC-MS), atomic absorption spectrometry (AAS), ultraviolet-visible spectrometry (UV-vis), infrared spectrometry (FTIR), flourimetry, and dynamic light scattering (DLS). In addition to running the instrumentation students also gain wet-chemical laboratory experience, as there are often a number of steps to prepare water samples for final analysis. Dr. Jones and his group have been funded through the Pennsylvania Department of Environmental Protection to analyze local creek water samples for the presence of polyaromatic hydrocarbons (PAHs) during the summers of 2008 - 2009. He and his group are also analyzing local Erie waters for the presence of caffeine, pharmaceutical molecules and estrogens. All of these analyses are complementary to the MIP studies discussed above, so students often work in teams to reach their research goals.