Theory of Inhomogeneous Fluids Public Deposited

http://ir.library.oregonstate.edu/concern/graduate_thesis_or_dissertations/ks65hf92g

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  • This dissertation reports on the computational physics research in the area of inhomogeneous fluids. I first discuss the theory background for this work beginning with water, which is important for the two published articles that are presented in this work (Chapters 5 and 6). Next, I give a brief overview of statistical associating fluid theory (SAFT), and discuss each free energy term and how it contributes to the SAFT free energy. I also give a short history of density functional theory (DFT) and discuss fundamental measure theory (FMT). I then present a classical DFT for water along with simulation and compar- isons with analytic data. Next, an improvement on the classical DFT for water is presented with a modified association free energy term. This improved DFT is compared to the previous theory and displays an overall improvement. I present a soft sphere fluid theory based on soft fundamental measure theory with a Weeks-Chandler-Anderson (WCA) pair potential. I show that the results ofthis theory are as good as a Barker-Henderson hard sphere fluid for low densities and a range of temperatures. I then derive the potential for a soft wall composed of WCA particles which was used to test the soft fluid theory. Finally, I discuss a square well fluid theory that is currently incomplete. I present theory and up to our present work, display and discuss results, and mention possible problems.
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