The talk will present three examples of how computation and materials
simulation are being used in the design of smart or functional materials.
The first half of the presentation will focus on tuning thermal conductivity
of metal-organic--frameworks (MOFs) for gas storage applications. Using
atomistic simulations we have shown that intercalating a small quantity of
gas into MOF-5 can increase its thermal conductivity by more than 30-fold.
The guest gas couples localized molecular modes, and in doing so changes the
heat transport topology of the system. The latter half of the presentation
will briefly describe our research using ad hoc models to understand gecko
adhesion, and ongoing research on automated design of shape-shifting MOFs.