Dr. Heath Turner’s group uses computer simulations to investigate adsorption and reactions on surfaces and at interfaces. Their work helps guide the synthesis of new nanomaterials, identify new catalysts for environmental applications, and design unique solvent molecules for carbon dioxide separation technologies.
The Turner group uses molecular simulations and quantum mechanical calculations to screen new materials for a variety of clean energy technologies. In the field of catalysis, we are using kinetic Monte Carlo simulations to help identify an environmentally‐benign route for synthesizing propylene oxide using gold‐based nanoparticles. Also, we are using molecular simulation tools to screen solvents for producing thermoelectric materials, such as Bi2Te3, which can be used to capture waste heat from a variety of sources. In terms of CO2 capture, we are developing efficient simulation tools for quickly screening and identifying effective solvents and polymers for CO2 capture applications. In all projects, we work closely with experimental collaborators, in order to regularly benchmark our models and develop reliable predictions.