(4bt) Leveraging Multiscale Modeling to Address Future Fuel and Chemical Needs

World population increases combined with rising standards of living around the planet pose grand challenges for humanity, including the growing demand for fuels and chemicals. The majority of current supply of commodity fuels and chemicals are derived from non-renewable sources such as petrochemicals, thus necessitating alternate feedstock sources such as biomass and shale gas. My primary research interests focus on the use of multiscale modeling for development of technologies that utilize existing carbohydrate and hydrocarbon resources toward production of fuels and chemicals sourced outside of the existing supply chains.

The development of such technologies typically involves the use of catalysts and includes complex networks of chemical reactions, presenting challenges to design and operation. Modeling of such systems at different length and timescales can provide valuable information such as dominant reaction mechanisms, key intermediates, catalyst deactivation profiles, and many others. The combination of electronic structure calculations and microkinetic modeling is a powerful tool in analysis of chemical pathways with the capability of predicting experimental observables such as conversion, selectivity and yield data for complex reaction networks at the reactor scale.

My research interests include heterogeneous acid catalysts exhibiting both Lewis and Brønsted acidity for conversion of biomass-derived feedstocks such as carbohydrates, furans, ethers, and alcohols, as well as conversion of small hydrocarbons in C2-C6 range. Through ab-initio electronic structure calculations, the dominant reaction mechanism can be elucidated, including the rate-determining step(s) of the observed potential energy landscapes. The potential energy surfaces can be further incorporated into microkinetic models that account for all elementary steps involved in the reaction network in question. Corresponding reactor design equations can be combined with the reaction network to produce space- and time-resolved model outputs such as concentration profiles, selectivities, yields, surface coverage and many others. The use of such models can have the potential to decrease design cost and time by providing valuable model predictions and reducing the need for lab- and pilot-scale experiments.

In addition to tailored catalytic conversion of biomass-based feedstocks, I am interested in the pyrolysis of lignocellulosic biomass, toward production of renewable fuels and chemicals. A number of issues still must be addressed in our understanding of the complex interplay of different phenomena in the pyrolysis processes, including the very complex networks of many different reaction families at various stages of the pyrolysis processes. Detailed microkinetic models of the chemical transformations in biomass pyrolysis processes can provide valuable insight into the dominant primary and secondary chemical reactions, toward maximizing the production of desired products in the effluent. Electronic structure calculations evaluating the kinetics and thermodynamics of the primary and secondary chemical transformations of the major reactant families in pyrolysis can further inform and expand existing kinetic models that rely on ‘lumping’ of the different reactants into more general categories.

A number of collaborative projects with various experimental groups around the world addressing the different chemistries outlined above have resulted in successful publications in different peer-reviewed journals. I intend to continue the existing collaborations as well as expand my collaborative efforts with other experimental and computational groups, toward addressing the many unanswered questions remaining in these fields of study. As part of my graduate and post-graduate work, I have participated in the preparation and submission of numerous computational and research funding proposals for both government and private sources, with a number of those being awarded.

Teaching Interests

I am passionate about integrating excellence in teaching with transformative research, and I have experience in teaching chemical engineering courses and in supervising student research at the undergraduate and graduate levels. My graduate education includes advanced coursework in both chemical engineering and applied quantum chemistry, with my graduate and postdoctoral research involving a unique combination of these two disciplines. Engineering education has always been my passion, and I have searched for opportunities to gain practical teaching experience throughout my undergraduate and graduate careers.

In my opinion, our responsibility as engineering educators is two-fold: to teach students the principles of engineering, and then to teach them to apply the principles, analysis techniques, and knowledge to a variety of problems. Without this combination, students can view the content of their engineering courses as a blueprint for how to solve well-defined problems. These students can have difficulties with extraneous applications of their course material, and are often unable to apply their fundamental knowledge to problems of practical interest. I plan to incorporate practical learning modules directly into the curricula of courses such as chemical kinetics or thermodynamics in which students would learn to perform electronic structure calculations as a demonstration of the core principles at the heart of catalysis and reaction engineering such as transition state theory, molecular motion, thermodynamic state functions, and many others.

The role of academics in society is evolving and greater emphasis is being placed on the development of products and services. The ability to lead a team of professionals and to foster their innovative and entrepreneurial efforts toward bringing products to market makes a direct positive impact on the society while providing value for the research funding spent. I plan to incorporate the basic principles of intellectual property management and their connection to design and manufacturing of products and processes into my advising and teaching practices.

As part of my graduate and postdoctoral training, I’ve mentored 7 undergraduate students and 3 graduate students, all of whom successfully published in academic journals as a result. Additionally, I served as the Executive Committee Graduate Student Director for the Division of Catalysis and Reaction Engineering of the American Institute of Chemical Engineers for 2 years. I serve as a topic editor for an international journal and as a peer-reviewer for 9 technical publications.

Education is truly my passion, and I look forward to being able to teach the next generation to understand and solve engineering problems, and also to challenge them to use their engineering education to solve new problems, particularly those of practical interest in the areas of catalysis and reaction engineering.