Physical Sciences and Mathematics Commons^™

Open Ensemble Modeling Of Confined Electrolytes, Serban Zamfir

Theses and Dissertations

The main purpose of my study was to work towards better understanding the behavior of salt solutions in nanoconfinements and its causes. To this end I have developed an in-house C++ code that can perform notoriously challenging open ensemble Monte Carlo molecular simulations, calculate relevant thermodynamic and extract structural information about each system. I use this code in my first project which deals with the intrusion/extrusion of aqueous NaCl into a nanopore open to a pressurized bulk environment. For my second project, I study the effect of explicitly accounting for intramolecular polarization and accompanying multi-body interactions on the uptake, structure, …