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

Graduate Thesis Or Dissertation

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

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Attribute Name	Values
Creator	Finster, Kirstie L.
Abstract	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.
License	All rights reserved
Resource Type	Masters Thesis
Date Issued	2020-12-10
Degree Level	Master's
Degree Name	Master of Science (M.S.)
Degree Field	Physics
Degree Grantor	Oregon State University
Commencement Year	2021
Advisor	Roundy, David
Committee Member	Lazzati, Davide Weisshaar, Andreas Minot, Ethan Ostroverkhova, Oksana
Academic Affiliation	Physics
Rights Statement	In Copyright
Publisher	Oregon State University
Peer Reviewed	No
Language	English [eng]

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