00000cmm a2200000 i 4500 UP-99796217612515860 Buklod 20230215085534.0 m go j ta 221009s2002 xx u (iLib)UPD-00264108296 DLC DMLF rda eng DMLUC TJ 1078 A33 2002eb Aga, Rachel Sibug author Simulation and theory of solid-fluid interfaces by Rachel Sibug Aga. Ann Arbor, MI ProQuest Dissertations & Theses Global [2002] 1 online resource (xi, 123 leaves) illustrations text rdacontent computer rdamedia online resource rdacarrier Thesis (PhD)--University of Kansas, Chemistry, 2002. Includes bibliographical references (leaves 119-123). Preservation copy, access limited to Information Services and Instruction Section only. Access via Electronic Resources of the UPD University Library Website. "Molecular-dynamics simulation and weighted-density functional theory methods are used to study solid-fluid interfaces of model systems. In the first phase of the study we perform the first detailed molecular simulations on the interface between an ordered crystal a coexisting multicomponent fluid. Specifically, the system we consider is a binary hard sphere with a size ratio, α 0.114. At low pressures this fluid coexists with a pure FCC crystal of the larger particles in which the small particles are immiscible. At higher pressures, it coexists with an ordered two-component hard sphere with an NaCl structure. Molecular dynamics simulations are performed to study the [100] and [111] orientations of the crystal-melt interfaces of the binary fluid in coexistence with each of the stable crystal phases, namely FCC and NaCl type structures. Also investigated is the interfacial structure formed by an inverse-sixth power repulsive fluid at a stationary structureless wall. This type of system, where a fluid is placed next to a wall, is a model for heterogeneous solid-fluid interface and also an important reference system for the development of theories for inhomogeneous fluids. Weighted-density functional theories are used to calculate the fluid structure and good agreement with Monte Carlo simulations is demonstrated by the theories tested."--Abstract. Electronic books. Solid-liquid interfaces. Laird, Brian B. advisor. Electronic Resource https://drive.google.com/file/d/1EEHbHhLmY-fF6V8g4PSwmVGg3lTdpjzX/view Full text access requires UP Webmail login FI UPD DMLF TJ 1078 A33 2002eb Electronic Resource