Auerbach Research Team

Computational Materials Science and Energy Research

Zeolite

Research Summary


Molecular modeling of catalysts and materials for renewableenergy applications is the focus of my research group. We are developing and applying simulation methods to model dynamics of zeolites, organic polymers and hybrid organic-inorganic nanoparticles. Our ultimate goal is to shed light on the physical chemistry of these systems, to assist in the design of new materials with advanced properties.  Zeolite + Glucose  

 Zeolite Biofuel Catalysts:

We are modeling  zeolites for new  catalytic  applications in biofuel production. In collaboration with  experimentalists such as Prof. Wei Fan in  Chemical Engineering at UMass  Amherst, we are developing and  applying methods of computational chemistry to  investigate how the size- and  shape-selective properties of zeolites can be tuned to  optimize  production of  biofuels from cellulosic feedstocks. Microscopic insights from  these calculations  suggest trends  and eventually new catalysts and process  conditions for reducing coke formation during catalytic fast  pyrolysis of biomass. 

Self-Assembly of Ordered Porous Materials:

With DOE funding and in collaboration with Peter Monson, we are modeling the dynamics and  thermodynamics of zeolite formation. We are focusing on the role of precursor silica-template nanoparticles, including their structures and formation, and how these nanoparticles eventually lead to nanoporous solids. We are pursuing the use of lattice models as well as off-lattice models to reveal the essential chemistry and physics of silica three-dimensional polymerization. The outcome will be a new understanding of how zeolites form, and how tailor-made porous materials may beProton Wire fabricated.

Proton Transfer in Fuel Cells: 

We are modeling proton hopping in organic molecules and solids to develop design criteria for new proton exchange membranes. This work is challenging because of the need for both chemical accuracy and statistical sampling of polymer configurations. The end result of this work will be better materials for proton conduction in next-generation fuel cells.

Updated February 2015