(2jh) Computational and Experimental Study of Solvent-Based Brine Desalination.

Rapid global urbanization and high-salinity wastewater disposal from industrial activities have significantly pressured water resources. Over the past few years, temperature swing solvent extraction (TSSE) has been identified as a promising technique to desalinate hypersaline brines. Despite its potential, the TSSE desalination literature has been mainly based on empirical insights, and the limited molecular simulation studies have primarily focused on NaCl brines. Herein, we use molecular dynamics (MD) simulations to study the TSSE desalination of four different brines, namely, KCl, KBr, NaCl, and NaBr, using amine-based solvents. Based on both bulk and interfacial brine-diisopropylamine MD results, we investigate the qualitative and quantitative performance of the simulations by benchmarking these results against our experimental evaluations of these same systems. MD results provide satisfactory qualitative agreement with the experimental data of water solubilization in the organic phase, and amine solubilization in the aqueous phase for the KBr, KCl, and NaBr brines. Also, the molecular mechanism of solvation of ionic species by water molecules over diisopropylamine suggested by the MD simulations agrees with our experimental data. However, more significant qualitative and quantitative deviations were observed for the NaCl brines, likely due to polarization and charge transfer effects, as our quantum chemical calculations quantified. To further investigate polarizability effects, a polarizable force field is used to evaluate the structural and thermodynamic properties of the bulk mixtures of brine and different amine-based solvents.

Research Interests:

Throughout my academic career, I have published several papers on modeling confined fluids in porous media and interfacial systems. Notably, I got plenty of experience modeling thermodynamic and molecular properties of inhomogeneous systems, mainly using approaches with a solid theoretical foundation. Besides the desalination project described above, I am also interested in studying per- and polyfluoroalkyl substances and CO₂ adsorption in porous materials using statistical and classic thermodynamic models, such as MD, classic density functional theory and SAFT-based equations of state.

Teaching Experience and Interests:

Since the earliest years of my academic career, I have tried to develop my teaching skills. Specifically, I worked as a teaching assistant for several undergraduate courses, including Calculus I, II, and III, Linear Algebra I, General Physics I, and Quantum Chemistry. Similarly, as a graduate student at the Federal University of Rio de Janeiro, Brazil's largest Engineering undergraduate center, I twice taught an online course on molecular simulation for chemical engineering students from all over Latin America. I also participated in educational initiatives in underserved neighborhoods. I specifically worked as a volunteer high school chemistry, physics, math, and music teacher in underprivileged areas in the semi-arid northeastern region of Brazil. During my graduate course, I also volunteered to teach high school students in some Rio de Janeiro slum districts. I also was the primary mentor for underrepresented minority students at the University of Alabama. So far, my teaching experiences have allowed me to interact with students of many nationalities and social backgrounds.

Given my background, I could teach undergraduate and graduate-level courses such as transport phenomena, unit operations, wastewater treatment, and statistical and classical thermodynamics. I also have a wealth of experience using numerical and optimization techniques to solve engineering issues, giving me the knowledge necessary to instruct such courses at both the undergraduate and graduate levels.