ChE PhD Dissertation Defense: Nora Khalil

Name:
Nora Khalil

Title:
Advancing Automated Mechanism Generation for Fluorinated Systems: Improved Fluorocarbon Combustion Prediction and Novel Capabilities for PFAS Degradation Chemistry in RMG

Date:
10/14/2026

Time:
10:00:00 AM

Committee Members:
Prof. Richard West (Advisor)
Prof. Qing Zhao
Prof. William H. Green
Prof. Phil Westmoreland

Location:
Richards 229

Abstract:
The transition to environmentally friendly refrigerants and fire suppressants requires balancing low global warming potential (GWP) and ozone depletion potential (ODP) against unpredictable flammability, motivating the need for reliable computational tools capable of screening candidate compounds and blends. Reaction Mechanism Generator (RMG), an open-source software package for automated kinetic mechanism construction, has recently been extended to include halogen chemistry, enabling the generation of halocarbon combustion models. This dissertation builds on that foundation, addressing gaps in RMG’s predictive accuracy for halocarbon refrigerants and extending its capabilities to per- and polyfluoroalkyl substances (PFAS).

The first part of this work targets RMG’s halocarbon combustion chemistry through a series of related projects: refining and validating fluorinated reaction kinetics against experimental ignition delay and flame speed data collected in collaboration with external research groups, improving an existing suppression model for a common fire suppressant and systematically comparing strategies for constructing multi-component refrigerant blend mechanisms. The second part extends RMG’s chemistry to PFAS thermal degradation, incorporating newly computed reaction rates and thermochemical data—developed in collaboration with external quantum chemistry researchers—into RMG’s database to enable the automated generation of mechanisms capturing key PFAS decomposition pathways, with validation against experimental decomposition data and extension to additional emerging PFAS compounds.

Collectively, this dissertation improves RMG’s predictive capability for fluorinated chemistry, strengthening its utility for both refrigerant flammability screening and PFAS degradation modeling.

Nora Khalil is a Ph.D. candidate in Chemical Engineering at Northeastern University, working in the Computational Modeling in Chemical Engineering Lab under Dr. Richard West. Her research focuses on extending Reaction Mechanism Generator (RMG), an open-source software for automated kinetic mechanism generation, to model halocarbon refrigerant combustion and the thermal degradation of per- and polyfluoroalkyl substances (PFAS). Her work combines database development, machine learning-based decision tree algorithms, and collaborative quantum chemistry to improve RMG’s predictive accuracy for fluorinated chemistry, with applications spanning refrigerant flammability screening and PFAS remediation. Nora holds a B.S. in Chemical/Biomolecular Engineering from the University of Connecticut. She is a recipient of the NSF Graduate Research Fellowship, the AAC&U Convergence Fellowship, and the STARS Fellowship, and has presented her research at numerous national and international combustion and chemical engineering conferences.