Dr. Turner’s research involves applying molecular-level simulations to predict the outcome of chemical reactions in highly non-ideal environments. Unfortunately, quantifying and understanding the behavior of chemical reactions from a purely experimental standpoint can be a formidable task. For instance, determining the composition of a reaction within a solid catalyst is usually very difficult, distinguishing between the true equilibrium and long-lived metastable states within a catalyst material is usually impossible, and calculating the free energies of confined phases has not yet proved possible. However, using refined intermolecular potentials and advanced Monte Carlo methods, simulations are ideally suited to addressing these challenges.

Applications in the area of molecular-level simulations span several chemical engineering sub-categories. These Monte Carlo methods can be implemented to predict the behavior of chemical reactions in benign supercritical solvents, guiding industry towards environmental and economic optimization. Also, molecular-level simulations can be used to prescreen catalysts and support materials for specific reactions, as an aid to scientists working in the field of material synthesis. While the details of each reacting system may be different, understanding and modeling the behavior of the molecular-level interactions in a simulation can be a powerful tool for predicting bulk phase reaction phenomena.

Turner is also the project manager for the NSF Research Experience for Undergraduates Engineering Solutions for Clean Energy Generation, Storage and Consumption Program.