Recent Publications
Microkinetic Model of Propylene Oligomerization on Brønsted Acidic Zeolites at Low Conversion
The construction of a computational framework that describes the kinetic details of the propylene oligomerization reaction network on Brønsted acidic zeolites. An automated generation procedure using a set of eight reaction families was applied to construct the reaction network. The kinetic parameters for each elementary step were estimated using transition state theory, Evans–Polanyi relationships, and thermodynamic data.
Probing Monomer and Dimer Adsorption Trends in the MFI Framework
It is generally known that adsorption is a coverage-dependent phenomenon; however, few studies have systematically investigated the coadsorption of molecules on a single active site, specifically focusing on the strength of interaction of the second adsorbate after the initial adsorption step. In this work, we quantify the unimolecular and bimolecular adsorption energies of varying adsorbates, including paraffins, olefins, alcohols, amines, and noncondensible gases in the acidic and siliceous ZSM-5 frameworks.
Insight into Polyethylene and Polypropylene Pyrolysis: Global and Mechanistic Models
A review of historical data and empirical models for two distinct polyolefins, polyethylene (PE) and polypropylene (PP), is provided followed by a comparison to recent mechanistic models. The characteristic sigmoidal behavior of linear polymer decomposition is captured with global, lumped-species, and mechanistic models of high-density polyethylene.
(Picture taken by Professor Linda Broadbelt) 
