(4by) Sustainable Engineering Via Molecular Science: Gas Adsorption, PFAS Separation, and Advanced Desalination

The increased demand for goods and rapid urbanization over the past decades have placed significant pressure on natural resources and infrastructure. Concurrently, the disposal of waste with high pollutant concentrations from agriculture and industrial activities has significantly impacted air quality and both aquatic and terrestrial ecosystems. Herein, I show how different theoretical and molecular science approaches can help support our transition to increased environmental sustainability, mainly focusing on critical separation challenges. Several examples will be provided, which include applications related to gas adsorption, the separation of per- and polyfluorinated substances (PFAS), and high-salinity brine desalination. Starting from a macroscopic and engineering perspective, I show how generalized van der Waals theory and molecular simulations can be used to extend bulk equations of state to efficiently model the thermodynamic properties of gases in porous media. Next, a more mesoscopic perspective on the adsorptive behavior of associative compounds (e.g., water) is provided by using classical Density Functional theory based on Statistical Association Fluid Theory. Then, from a microscopic perspective, molecular dynamics (MD) simulations are used to model the behavior of different PFAS compounds, focusing mainly on their adsorption behavior and liquid-liquid interfacial behavior. Finally, I illustrate how MD simulations can be used to address challenging desalination applications. This involves high-performance screening approaches to identify the complex molecular interactions within mixtures of amine-based solvents and water, as well as the application of these solvents in temperature-swing solvent extraction.

Research Interests:

Throughout my academic career, I have published several papers on modeling confined fluids in porous media and interfacial systems. Notably, I have plenty of experience modeling thermodynamic and molecular properties of inhomogeneous systems, mainly using approaches with a solid theoretical foundation. My work focuses on developing more sustainable engineering solutions. Both at the University of Alabama and the University of Oklahoma, I have been actively involved in proposal writing. Notably, three proposals I helped write have been approved, and I am one of the main PIs on one of them.

Teaching Experience and Interests:

From the earliest years of my academic career, I have focused on developing my teaching skills. I have worked as a teaching assistant for several undergraduate courses, including Calculus I, II, and III, Linear Algebra I, General Physics I, and Quantum Chemistry. As a graduate student at the Federal University of Rio de Janeiro, Brazil's largest engineering undergraduate center, I taught an online course on molecular simulation to chemical engineering students from all over Latin America twice.

Additionally, I have participated in educational initiatives in underserved neighborhoods. I worked as a volunteer high school chemistry, physics, math, and music teacher in underprivileged areas in Brazil's semi-arid northeastern region and in some Rio de Janeiro slum districts. At the University of Alabama, I was the primary mentor for underrepresented minority students.

My teaching experiences have allowed me to interact with students of various nationalities and social backgrounds. Given my background, I am prepared to teach undergraduate and graduate-level courses such as transport phenomena, unit operations, wastewater treatment, and statistical and classical thermodynamics. My experience with numerical and optimization techniques equips me to instruct these courses effectively at both levels.