Dr. David Rogers - Simulating at the molecular / continuum interface
Dr. David Rogers, Assistant Professor of Chemistry, leads a group of researchers that develop predictive models for new physics and chemistry that appear when moving up from the atomic to the nano and micro-scale. To support this goal, they are developing the thermodynamics of far-from equilibrium systems, building functional data structures for supercomputing and applying Bayesian inference to mine simulation data. In particular, recent discoveries in nonequilibrium statistical mechanics have centered around the microscopic origins of the second law of thermodynamics. Dr. Rogers and his group are investigating these microscopic processes through simulations on nanoscale energy conversion devices. They are also building models for determining the energy required for moving a molecule to any point in solution that will greatly simplify the process of designing better devices using molecular information. Work in these topics builds on recent advances in fundamental computer science, applied statistics, and nonequilibrium physics and chemistry. As a new member of the faculty at USF, Dr. Rogers' team will be able to take advantage of the services provided by USF Research Computing, which supports these efforts by making available high-performance computing systems. Together, new developments in these fields will allow unprecedented access to electron- through device-level simulations and analysis for materials design grounded in fundamental physics.
The next Research Computing Users Group Forum will feature a talk from Dr. Rogers on 'Simulating at the molecular / continuum interface'. He will present an example, computing the interaction between a viral coat protein and a membrane surface, using both atomistic and continuum electrostatic models. It will include a coding tutorial of how the calculation was built using NAMD2 and FEniCS, assuming the audience has knowledge of shell scripting and python. Additionally, he will demonstrate the indispensable role of HPC and the available state of the art computational codes for the success of this work. The Research Computing Users Group Forum will be held in the Advanced Visualization Center on January 29th, 2014 at 3 PM