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DENSITY FUNCTIONAL STUDY OF CLASSICAL LIQUIDS

VALERA, MANUEL ANTONIO
http://rave.ohiolink.edu/etdc/view?acc_num=ucin1029526163

Abstract Details

2002, PhD, University of Cincinnati, Arts and Sciences : Physics.
A study of the freezing properties of simple liquids composed of hard and soft spheres is performed using classical density functional theory (DFT). The systems studied are composed of single component and binary mixtures. The behavior of binary mixtures as a function of the size ratio is analyzed. DFT equations are solved using an enhanced numerical method, which is based on a real-space mesh that does not constrain the shape of the density. Fast Fourier transforms are used to produce solutions efficiently. The reliability of the method is studied as a function of the mesh size in order to find an optimal implementation. A comparison with the exact known molecular dynamics result for single component systems shows excellent agreement. The solutions for binary mixtures of hard spheres reveal a qualitatively different behavior from previous results obtained using plane waves and gaussian parametrization. An fcc structure is found for almost identical particles, size ratio ~ 1:1. As the size ratio is reduced, a "sublattice-melt" phase is found with the small particles having a nonlocalized density and a multiple peak structure. Finally, the system reaches a NaCl structure at a size ratio of (0.45:1), with well-localized peaks in the density for small and large particles. For the same range of size ratios, the study of soft spheres mixtures reveals a similar behavior with the existence of non-stable solutions for size ratios of (0.80:1). Calculations on ternary systems were performed and the existence of the critical polydispersivity was found, which suggest similarities to real polydisperse systems.
Dr. Frank Pinski (Advisor)
86 p.
Physics, Condensed Matter
density functional theory; simple liquids; hard spheres; glasses; soft spheres

Recommended Citations

Citations

  • VALERA, M. A. (2002). DENSITY FUNCTIONAL STUDY OF CLASSICAL LIQUIDS [Doctoral dissertation, University of Cincinnati]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1029526163

    APA Style (7th edition)

  • VALERA, MANUEL. DENSITY FUNCTIONAL STUDY OF CLASSICAL LIQUIDS. 2002. University of Cincinnati, Doctoral dissertation. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=ucin1029526163.

    MLA Style (8th edition)

  • VALERA, MANUEL. "DENSITY FUNCTIONAL STUDY OF CLASSICAL LIQUIDS." Doctoral dissertation, University of Cincinnati, 2002. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1029526163

    Chicago Manual of Style (17th edition)

ucin1029526163
869
© 2002, all rights reserved.
This open access ETD is published by University of Cincinnati and OhioLINK.