(51c) Molecular Characterization of the Interactions of Growth Modifiers with Zeolite Surfaces

The ability to tailor the morphology of zeolites is critical for applications in catalysis and separation processes with several approaches documented in the literature. An effective technique that was recently proposed is based on preferential interactions of small molecules on specific crystal faces reducing growth normal to the surface [1]. The efficacy of such zeolite growth modifiers depends on their chemical architecture as well as topological characteristics of the targeted surface. In this study, we probe the thermodynamics of adsorption on selected zeolite surfaces using atomistic Monte Carlo simulations in explicit solvent [2]. Using extensive parallel computations the free energy as a function of separation is extracted and contrasted to AFM experiments probing the adhesion force [1]. Efficient sampling along lateral dimensions is performed by employing multiple replicas that interrogate chemical structure of each crystal face. The methodology presented provides a first step towards a design approach where simulations critically examine and predict chemical structures providing a route towards effective and facile control of zeolite synthesis.

[1] Lupulescu, A.I. and Rimer, J.D., Angew. Chem. Int. Ed., 51,2012, 3345-3349

[2] L. Janosi and M. Doxastakis, J. Chem. Phys., 131, 2009, 054105