Phase transitions and chemical reactions at the nano-scale: Effects of confinement

GEOC 88

Benoit Coasne1, Keith E. Gubbins1, Francisco Hung1, Erik Santiso1, and Malgorzata Sliwinska-Bartkowiak2. (1) Department of Chemical Engineering, North Carolina State University, Raleigh, NC 27695, (2) Institute of Physics, Adam Mickiewicz University, Poznan, 61-614, Poland
Nano-porous solids, such as activated carbons, silicas and the recently synthesized mesoporous solids, have important applications in separations, catalysis, as sensors and in the synthesis of nano-structured materials. The behavior of phases confined within such nano-scale cavities can be strikingly different from that of the bulk material, due to finite size and confinement effects. The influence of such confinement will be discussed for pores of simple geometry for phase transitions, with emphasis on freezing and melting, and for chemical reactions. Both experimental and molecular simulation results will be presented, where available; the results show qualitative agreement. Finally, some recent attempts to develop more realistic molecular models of disordered nano-porous materials will be described, based on mimetic simulation and reconstruction techniques.