Graduate Thesis Or Dissertation

 

Freezing of a Weeks-Chandler-Anderson Fluid using Classical Density Functional Theory Public Deposited

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https://ir.library.oregonstate.edu/concern/graduate_thesis_or_dissertations/fb494h13n

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  • We use Classical Density Functional Theory (cDFT) to predict the freezing of a Weeks-Chandler-Anderson (WCA) fluid, and construct pressure-temperature and temperature-density phase diagrams. A WCA fluid consists of soft spheres that exhibit the repulsive portion of the Lennard-Jones potential widely used to model the interaction of two neutral atoms. Our cDFT functional is constructed using Soft Fundamental Measure Theory (SFMT) with Schmidt's error function model in which we have incorporated temperature dependent parameters to make the second virial coefficient correct. Our functional was successful in predicting the freezing of the WCA fluid with a fairly good match to Monte-Carlo simulations. This result suggests that SFMT may provide a strong foundation for future density functionals that will model real fluids.
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