Current Projects
Welcome to our projects page! We are working on various projects and can't wait to share updates with you. Stay tuned for more information!
Reverse Micelles
Reverse Micelles (RMs) are nanostructures consisting of an aqueous core with surfactants that stabilize its structures within hydrophobic solvents. They are comprised of a polar interior and a hydrophobic exterior. Surfactants are subunits of RMs and can simulate the understanding of intermolecular interactions and the prediction of the ion behaviors within RMs. Computational methods are employed to analyze the IR spectra and understand the vibrational frequencies of various cation and anion pairs to determine their interactions in the atmosphere. This project is funded by NSF.
Asphaltenes
Asphaltenes are a class of complex molecules present in crude oil that play a critical role in the petroleum industry. Their accumulation during crude oil refining can lead to blockages in pipelines and disrupt oil production. The two primary structural classifications of asphaltenes, archipelago and continental, are extensively studied in computational research. Computational analyses of asphaltene monomers and dimers occurs using GaussianView to simulate various atmospheric conditions on the molecules. This project is funded by ACS PRF.
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Crafting Biofuels Via
Molecular Insights
Biofuels are a form of renewable energy that comes from biomass. Research on biofuels is currently ongoing to replace fossil fuels to reduce nonrenewable resources. Computational chemistry is employed to innovate sustainable biofuels for aviation, addressing the critical need for environmentally friendly and efficient alternatives to conventional jet fuels. Computational simulations and the use of ReaxFF and quantum chemistry focus the research on optimizing the breakdown mechanisms of biomass-derived fuels. This project is funded by NASA.
Ortho-toludinium Carboxylate Ionic Liquids Antimicrobial Activity
Ionic Liquids (ILs) are salts composed of ions with melting points below 100°C, characterized by unique properties such as non-volatility, high thermal stability, and high ionic conductivity. Their application in drug discovery within the pharmaceutical and medical fields is growing, particularly as bioactive molecules in antimicrobial, antiviral, anti-fungal, and anti-parasitic agents. Orth-toluidinium carboxylate ILs are synthesized through acid-base neutralization reactions, and molecular docking techniques are employed to elucidate the molecular recognition between molecules of varying sizes.
Funding Acknowledgements
These projects are supported by funding from various organizations, including the American Chemical Society Petroleum Research Fund (ACS PRF), the National Science Foundation (NSF), the United States Department of Agriculture (USDA), and the National Aeronautics and Space Administration (NASA). We acknowledge their vital contributions to the successful advancement of our research.
