Core2017: J. Mazzuca

All of chemistry can be described as atoms and electrons moving around to form different substances. Very small things tend to follow different physical rules than very large things, and protons, neutrons, and electrons are very small! As a result of quantum mechanics, these particles tend to behave like waves. Our research investigates how these wave-like properties of matter influence chemistry in biological systems (such as enzymes), graphene membranes, inorganic molecules, and a variety of other interesting cases. We spend our me investigating these effects through detailed computer simulations which provide us with a very close and exciting look at how nature behaves.

Computational Predictions of How Chemicals Burn

In today’s industrialized world, chemistry is everywhere.  All of the products we buy at the store and use in our everyday life are the result of chemical processes, and some of these processes involve the combustion (burning) of various organic compounds.  It is very important that we know what to expect when various compounds are burned, and it may possible to predict this property based only on the structure of the atoms in our molecules.

We will be using computational software which can calculate chemical properties based on the molecular orbital (electron) structure in single molecules.  Our lab is outfitted with 4 multi-core workstation computers on which Spartan quantum chemistry software is installed, and we will use this software (pictured here) to build our molecules and calculate the properties we are interested in.

The goals of this project are to:

1. Determine which computational method is most appropriate for calculating the enthalpy of combustion by studying model systems such as small organic molecules.

2. Test our approach on several molecules which we can examine in the lab, and then perform experiments to verify our calculations.

3. Generate a library of standard combustion enthalpies for a set of molecules through our calculations.

4. Generalize the approach to be used in a teaching laboratory setting.

Applicants should have an interest in chemistry and computers, but no experience with any software package is necessary.  Most important is a desire to understand nature at a very fundamental level– this will make the computations much more rewarding and interesting!