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A Polarizable Molecular Dynamics Potential For Molten Salt Property Prediction, Jared Thurgood
A Polarizable Molecular Dynamics Potential For Molten Salt Property Prediction, Jared Thurgood
Theses and Dissertations
The present study attempts to find an alternate computational tool to model the complex physical interactions within the molten salt FLiNaK in a way that is both efficient and accurate. Additionally, this study seeks to describe the effects of several different types of impurities on the FLiNaK salt system. This study selects two different polarizable force fields, the AMOEBA polarizable approach and the polarizable ion model, to determine the density and the structure of the impure FLiNaK salt mixtures at typical operating temperatures in molten salt reactors (between 500-900 °C). This study conducts ab initio molecular dynamics (AIMD) simulations and …