Title: The incredible dynamics of porous materials

Abstract:

As the number of materials known and characterized in the literature grows, it is apparent that some can carry properties beyond that expected by conventional, dense inorganic materials. Among these materials with unusual physical or chemical properties are porous crystals, such as the ever-famous metal-organic frameworks. Many of these porous materials are dynamic and respond to stimulation by displaying structural and property changes that range from counter-intuitive to thermodynamically forbidden.Computational approaches are crucial to understanding these challenging phenomena by calculating the specific thermodynamic driving forces using quantum chemical calculations, force field-based molecular dynamics and Monte Carlo simulations. These approaches have underpinned a new understanding of three curious observations: negative thermal expansion, negative gas adsorption and ultra-porosity. This has led to the design of new materials, with properties far beyond static limitations.