Turner Research Group
The Turner group uses molecular simulations (molecular dynamics, Monte Carlo, kinetic Monte Carlo) and quantum mechanical calculations to screen new materials for a variety of clean energy technologies. Examples applications of our work include:
- Clean Water and Desalination: molecular simulations are being used to identify novel solvent formulations for use in temperature-swing solvent extraction to purify high-salinity brine solutions. The prototype solvents are being evaluated and screened using a variety of simulation techniques, such as molecular dynamics and machine learning, followed by experimental validation via collaborators.
- Waste Plastic Upcycling: new models are being developed for a variety of waste plastic materials (e.g., PVC), so that simulations can be used to predict new solvent formulations for polymer processing. In particular, we are using molecular simulation approaches to identiy new environmentally-benign solvents which can be used in large-scale polymer upcycling processes.
- Material Growth Kinetics and Interfacial Phenomena: we are developing unique simulation approaches (combining molecular dynamics and kinetic mote carlo simulations) to model material growth and material properties at extended time scales. Due to the efficiency of our techniques, we are able to reach time scales many orders-of-magnitude beyond typical molecular simulation durations. This allows us to model many phenomena on realistic experimental times scales and benchmark our model predictions directly against experimental observables.
