Physical Sciences and Mathematics Commons^™

Atom-Based Computer Simulation Studies Of Gas-To-Liquid Nucleation In Atmospherically Relevant Systems: Clarifying Discrepancies And Elucidating Mechanisms, Ricky Bendanillo Nellas

LSU Doctoral Dissertations

For over a century, nucleation for all systems was thought simplistically to be a process that advances through the formation of critical clusters with a well-defined composition. Our results show intriguing nucleation mechanisms that challenge the aforementioned notion. We employed the simple TraPPE-UA (transferable potential for phase equilibria – united atom) force field and the AVUS-HR approach (a combination of aggregation-volume-bias Monte Carlo, umbrella sampling, and histogram reweighting), to investigate the homogeneous vapor-to-liquid nucleation of various nucleating systems. We found out that these systems could nucleate through a variety of unique non-ideal mechanisms. Alongside existing experimental investigations, this dissertation presents …