Theory and simulation of diffusion-adsorption into a molecularly imprinted mesoporous film and its nanostructured counterparts. Experimental application for trace explosive detection

To better understand the complex situation of diffusion-adsorption of small gas molecules in molecularly imprinted porous (MIP) systems, two general and suitable physicomathematical models have been developed for the molecularly imprinted mesoporous film and its nanostructured counterparts. These theoretical and numerical formulations give a quantitative and general description of the complicated diffusion-absorption kinetic behavior of trace analytes in the MIP systems. These models show a strong dependence of the performance (sensitivity and selectivity) of the constructed chemosensors on their structure and imprinting efficiency, and provide the determined preparation factors to achieve high-performance chemosensors. As a demonstration, chemosensors based on the TNT-imprinted mesoporous films with P6mm structures were fabricated, and confirmed the validity and suitability of the physicomathematical models. Yet, these modes may easily be modified and expanded to other research fields, such as catalysis and separation.