(244a) Computer Simulation of Adsorption in Templated Molecular Recognition Materials

Molecular templating offers the possibility of novel porous materials whose selectivity rivals the molecular recognition observed in nature. The design of these materials requires a detailed understanding of the templating effect on material structure and performance. In this work, we present a simple model of templated porous materials, capturing molecular recognition phenomena.

In this model, association between functional monomers and specific groups of template molecules is described using a binding site approach originally proposed by Nezbeda and co-workers for their model of water [1]. All species in our description are constructed from two types of building blocks. The first type is simply a hard sphere, whereas the second type is a hard sphere with a single associating site. Therefore, directional, short range, saturated associations are allowed to form between matrix and template components (or between matrix and adsorbate). The templated material is modeled as a quenched, equilibrated mixture of template and matrix molecular species where the template component has been subsequently removed. Using grand canonical Monte Carlo simulation, we explore adsorption in systems templated with structurally and energetically heterogeneous species and describe a range of molecular recognition effects. We then discuss the implications of these observations for the design of novel templated molecular recognition materials.

References 1. Kolafa, J., and Nezbeda, I., 1991, Molec. Phys., 72, 777