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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 …
Development Of The Tlvmie Force Field And A Standardized Methodology For Improved Pure-Component And Mixture Liquid Viscosity Predictions, Daniel J. Carlson
Development Of The Tlvmie Force Field And A Standardized Methodology For Improved Pure-Component And Mixture Liquid Viscosity Predictions, Daniel J. Carlson
Theses and Dissertations
Existing viscosity prediction methods and relevant literature are reviewed. An exhaustive review of group contribution, corresponding states, and interpolative prediction methods finds that even the best of these models produces large prediction errors and often require significant experimental data. Molecular dynamics simulation techniques for viscosity prediction are evaluated and compared to one another to determine the best choice for this work. A thorough investigation finds that Equilibrium Molecular Dynamics (EMD) simulations are the best option for reproducible and reliable liquid viscosity predictions. The many tuning parameters available in molecular dynamics simulations are investigated for their effects on prediction uncertainty and …