-------------------------------------------------------------------- COLLOQUIUM OF THE COMPUTATIONAL MATERIALS SCIENCE CENTER AND THE SCHOOL OF PHYSICS, ASTRONOMY, & COMPUTATIONAL SCIENCES (CSI 898-Sec 001) -------------------------------------------------------------------- Prediction of Diffusion Coefficients and Microstructure of Medical Device Coatings Using Molecular Dynamics Simulation Christopher Forrey Food & Drug Administration, Health and Human Services, Silver Spring, MD Diffusion of drug and solvent in polymer-based drug delivery systems is of central significance to controlled drug delivery, as well as to the potential for unintended leaching from or uptake into implantable medical devices. Knowledge of diffusion rates is thus essential for the development of controlled drug delivery systems and to regulation of medical devices for which chemical leaching presents a potential health concern. However, obtaining accurate values for diffusion constants for such systems represents a formidable challenge, both experimentally and computationally. We present atomistic molecular dynamics simulation predictions of diffusion coeffisients in a model drug delivery system that represent a dramatic improvement in accuracy compared to previous simulation predictions for comparable systems. In addition, using a coarse-grained model, we simulate microstructure formation in block copolymer coatings as a function of processing conditions to determine factors that drive microstructural orientation and subsequently affect drug release rates. September 30, 2013 4:30 pm Room 3301, Exploratory Hall, Fairfax Campus Refreshments will be served at 4:15 PM. ---------------------------------------------------------------------- Find the schedule at http://www.cmasc.gmu.edu/seminars.htm