- Date: February 28th, 2018
- Time: 10:00AM-12:00PM
- Location: 116 Pearson Hall, Faculty Commons
Dr. Adam Wallace and research group to discuss applications of high performance computing in geochemistry
Dr. Adam Wallace, assistant professor of Geological Sciences, and his research group will discuss their use of the Farber community cluster to investigate the kinetics of geochemical reactions with molecular dynamics simulations. Particular focus will be given to the various methods the group uses and develops to explore free energy landscapes and to obtain quantitative estimates of reaction rates in solution and at the mineral-water interface.
The presentation will cover the use of LAMMPS in combination with the Colvars library to perform standard rare events sampling methods (e.g. umbrella sampling, metadynamics) and their custom implementations of the two-phase thermodynamic model (2PT) and forward flux sampling (FFS) method. Dr. Kendra Lynn, a postdoctoral researcher working with Dr. Jessica Warren, will also discuss her Matlab-based 3D models of chemical diffusion within minerals from Earth’s interior.
For more information on Adam Wallace please visit Department of Geological Sciences, College of Earth, Ocean, & Environment website