Computer Simulations of Nanomaterials at Large

Monday, December 12, 2011 - 2:00pm
Event Type: 

Gold Room, Hilton Garden Inn, 1325 Dickenson Avenue, Ames

Monica H. Lamm, Associate Professor, Department of Chemical and Biological Engineering

As the number of applications for nanomaterials in technology and medicine rapidly expands, there is growing attention focused on the fate of engineered nanoparticles in the environment. Predictive molecular theories and simulation methods can greatly facilitate the evaluation of how nanomaterials impact ecosystems, in addition to providing a fundamental basis for designing new technology to mitigate adverse effects on the environment. Recently, a class of polymers, called dendrimers, was discovered to be effective at removing carbon-based toxic nanomaterials, such as buckyballs and their derivatives, from wastewater. This talk will discuss highlights from an investigation to understand the thermodynamics and binding mechanisms that underpin the assembly of dendrimers and carbon-based pollutants in water, through a combination of multiscale molecular simulation and single-molecule biophysics experimentation.