Virtual molecular design of an environment-responsive nanoporous system

Molecular dynamics simulations have been used to explore a "smart" nanoporous system that can open and close in response to environmental conditions. The dynamic pore sizing capability is produced by a rod-globule transition in comb polymer molecules that are anchored to the inside of a nanometer-scale pore. The simulations indicate that changing the solvent quality can produce a significant change in pore opening, which in turn can be used to selectively trap large molecules while allowing smaller molecules to diffuse freely through the pore. The simulation results suggest that nanoporous systems of this type could be designed to respond to changes in environmental conditions such as pH, temperature, and solute concentration, with a variety of potential applications including smart drug delivery, controlled chemical release, ultrafiltration, and as molecular sieves.