Author ORCID Identifier

Year of Publication


Degree Name

Doctor of Philosophy (PhD)

Document Type

Doctoral Dissertation


Arts and Sciences


Physics and Astronomy

First Advisor

Dr. Peter M. Kekenes-Huskey

Second Advisor

Dr. Ribhu K. Kaul


Material properties are used in a wide variety of theoretical models of material behavior. Descriptive properties quantify the nature, structure, or composition of the material. Behavioral properties quantify the response of the material to an imposed condition. The central question of this work concerns the prediction of behavioral properties from previously determined descriptive properties through hierarchical multi-scale, multiphysics models implemented as numerical simulations. Applications covered focus on mass transport models, including sequential enzyme-catalyzed reactions in systems biology, and an industrial chemical process in a common reaction medium.

Digital Object Identifier (DOI)

Funding Information

This research was supported by the American Chemical Society - Petroleum Research Fund from January 2018 to August 2020, and by the National Institutes of Health (grant number 1 R35 GM124977) from August 2017 to January 2018 and August 2020 to May 2021.