The Simpson Research Group uses density functional theory (DFT) to study the interaction between discrete molecules with metal surfaces. Often the molecule is referred to as an adsorbate while the surface is sometimes called the substrate. These calculations required a supercomputer to run and take a large amount of time to complete but divulge important information about chemistry!

My research focuses on the following three areas.

1. Fundamental studies of how adsorbates interact with substrates. It is surprising to note how little we know about the interaction of gas phase molecules with metal surfaces.

2. Understanding the "molecular corking effect" and how it can be utilized for hydrogen storage.

3. The formation of extended networks of adsorbate molecules that adhered to metal surfaces to form ferroelectrics. The end goal of these studies is to find inexpensive ferroelectrics, which have great potential to revolutionize current electronics.

4. The involvement of surface-adsorbate interactions in heterogeneous catalysis. This is has applications for fossil fuel consumption, organic synthesis, and pharmaceutical drugs.

5. The identification of bioaccumulative and persistent toxic compounds via experimental retention times and theoretical calculations.

Support:

We are currently supported by the National Science Foundation (NSF) and the American Chemical Society's (ACS) Petroleum Research Fund (PRF). Here are the active grants:

• Collaborative Research: Fundamental Studies on the Environmental Fate of Short-Chain and Emerging Fluorinated Alkyl Substances Using Mass-Spectrometry and Molecular Modelling

• CAREER: Investigating the Molecular Corking Effect for Potential Hydrogen Storage