NQPI Seminar 9/24/2026 - Yalda Ramezani

The Nanoscale and Quantum Phenomena Institute (NQPI) Seminar Series is pleased to welcome Yalda Ramezani, PhD Candidate, Department of Chemical and Biomolecular Engineering, Ohio University, as our featured speaker on Thursday, September 24 at 4:10 p.m. All seminars take place in Walter 145 and are also accessible virtually via Teams. Title: Hydration Free Energies of Alkanes and Surfactants Using Molecular Dynamics Simulation Abstract: Many important processes in chemistry and materials science depend on solvation of molecules. A key property that describes this is hydration free energy, which tells us how easy or difficult it is for a molecule to dissolve in water. In my research, I use molecular simulations to calculate hydration free energies. In my recent work, I studied simple molecules called alkanes and found that commonly used simulation models consistently overestimate their hydration free energies. This means they predict these molecules are less soluble than they actually are. By adjusting how interactions between molecules are modeled, I was able to significantly improve agreement with experimental data. This work gave me a strong starting point, but real-world systems are more complex. Many applications involve surfactants, which have both water-loving and water-repelling parts. Their behavior in water is much harder to predict, and current simulation methods are still limited.