Sustainable Material Solutions for Industrial Decarbonization and Environmental Remediation Through Molecular Simulations

Date of Award

6-2025

Degree Name

Doctor of Philosophy

Department

Chemical and Paper Engineering

First Advisor

Mert Atilhan Ph.D.

Second Advisor

James Springstead, Ph.D.

Third Advisor

Priyanka Sharma, Ph.D.

Fourth Advisor

Mahmoud M. El-Halwagi, Ph.D.

Abstract

Global climate change and environmental pollution are among the most pressing and multifaceted challenges of our time, driven in large part by energy-intensive processes and reliance on non-renewable resources across various industrial sectors. Addressing these issues requires innovative approaches to reduce greenhouse gas emissions, optimize resource usage, and remove emerging contaminants from natural and engineered systems.

This dissertation presents a molecular simulation-based investigation into sustainable material design for two critical areas of environmental impact: (1) reducing energy consumption and carbon emissions associated with industrial moisture removal, and (2) advancing purification strategies for contaminated water systems. The research leverages advanced modeling techniques to explore the potential of functional polymers and deep eutectic solvents (DES) in enabling energy-efficient operations and environmental cleanup.

A key component of this work is the development and analysis of non-evaporative, thermoresponsive polymers capable of reversible hydrophilic–hydrophobic transitions. These materials enable water capture and release under mild thermal conditions, avoiding the high energy demands of traditional evaporation-based drying processes. Through molecular dynamics simulations, the structure–property relationships of these polymers are elucidated, offering insights into their performance thresholds and guiding their application in industrial drying systems, such as those found in pulp and paper manufacturing.

In parallel, this study examines hydrophobic DES systems for the selective removal of persistent organic pollutants-particularly per- and polyfluoroalkyl substances (PFAS) and phenolic compounds—from aqueous environments. Simulation-driven exploration of molecular interactions within these solvents reveals promising mechanisms for contaminant partitioning and offers a foundation for the development of next-generation water treatment technologies.

Furthermore, this dissertation also investigates the use of ionic liquids and DES derived from natural products for point-of-source carbon dioxide capture. From a nanoscopic viewpoint, molecular simulations were used to study the functionality and working principles of these solvents, guiding the rational design of improved formulations for such applications. These systems offer efficient CO2 separation without requiring retrofitting or major changes to existing industrial infrastructure.

By coupling computational insights with materials innovation, this dissertation proposes scalable solutions for industrial decarbonization and environmental remediation. The findings hold broad implications across multiple sectors, contributing to the global pursuit of sustainability through the intelligent design of functional materials guided by molecular-level understanding.

Access Setting

Dissertation-Abstract Only

Restricted to Campus until

6-1-2027

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