From energy to materials, hydrocarbon chemistry drives our world. Stemming from the petrochemical industry, our understanding of CxHy combinations has allowed society to flourish, and hydrocarbons will likely remain valuable species in our future even as we transition to greener carbon and hydrogen sources. Currently, one of the most efficient...
Efficient and sustainable utilization of global resources represents a grand but achievablechallenge. By leveraging biology, we can transform abundant, but recalcitrant resources like lignin
to products ranging from fuel to medicine to polymers. Efforts to do so are expansive, but
challenges remain, due in no small part to the difficulty...
Conventionally cross-linked polymers, which comprise the vast majority of commercial thermosets, cannot be decross-linked after curing or flow upon heating. Therefore, they cannot be effectively recycled into high-value products at end-of-life. Their lack of recyclability is due to the permanent cross-links, which restrict the flow of the chains in the...
Biological therapeutics have revolutionized the way we treat cancer due to their ability to target tumors discriminately, leaving healthy cells unaffected. However, our inability to tailor the structure of biologics may hamper their optimization for efficacy. This lack of programmability contributes to factors such as immunogenic responses, inability to penetrate...
Biological systems comprise diverse collections of cellular and non-cellular components with intricate relationships and dynamic interactions. To gain system-level understanding, we must be able to accurately model these systems, both experimentally and computationally. Agent-based models (ABMs) in particular are a uniquely intuitive, modular, and flexible framework capable of supporting multi-scale,...
Oil paintings are complex works of art, even on the molecular level. Drying oils cure into a solid film through autoxidation and polymerization reactions and then degrade, leading to changes in material properties and film stability. This chemistry can be captured in a computational model and used by researchers in...
Conventional polymer networks are composed of strong, fixed covalent cross-links. The covalent cross-links render polymer networks with outstanding mechanical properties, heat stability, and chemical resistance; however, they also prevent polymer networks from being decross-linked or/and recycled into similar-value products at the end of their life, leading to environmental and economic...
This thesis focuses on identifying structure-property-performance relationships in supported nanoparticle catalysts, where an active catalyst material is supported on a high surface area substrate. Identifying these relationships in supported nanoparticle catalysts can be quite challenging, as the complex structure of these catalysts results in numerous potential sources for changes to...
Biomass has the potential to be our country’s leading renewable source of energy. Specifically, fast pyrolysis is a promising method for the conversion of biomass to valuable fuels and chemicals. Given that fast pyrolysis has a residence time of about two seconds, computational methods are particularly useful in obtaining product...
Enzyme substrate promiscuity has significant implications for metabolic engineering. The ability to predict the space of possible enzymatic side reactions is crucial for elucidating underground metabolic networks in microorganisms, as well as harnessing novel biosynthetic capabilities of enzymes to produce desired chemicals. Reaction rule-based cheminformatics platforms have been implemented to...