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Kwak, Sang Kyu
Kyu’s MolSim Lab @ UNIST
Research Interests
  • Molecular modeling and simulation, statistical thermodynamics, molecular physics

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Quasi-2D and prewetting transitions of square-well fluids on a square-well substrate

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Title
Quasi-2D and prewetting transitions of square-well fluids on a square-well substrate
Author
Saha, Ashim K.Singh, Satya PalSingh, Jayant K.Kwak, Sang Kyu
Keywords
Boundary tension; Monte Carlo simulation; Prewetting transition; Square-well fluid
Issue Date
2009
Publisher
TAYLOR & FRANCIS LTD
Citation
MOLECULAR PHYSICS, v.107, no.20, pp.2189 - 2200
Abstract
Molecular simulation methodologies are employed to study the first-order transition of variable square-well (SW) fluids on a wide range of weak attractive surfaces. Surface phase diagram of SW fluids of attractive well diameter ff = 1.5, 1.75, 2.0 on a smooth, structureless surface modelled by a SW potential is reported via grand-canonical transition-matrix Monte Carlo (GC-TMMC) and histogram reweighting techniques. Fluids with ff = 1.5 and 1.75 show quasi-2D vapour-liquid phase transition; on the other hand, prewetting transition is visible for a SW fluid with larger well-extent ff = 2.0. The prewetting line, its length, and closeness to the bulk saturation curve are found to depend strongly on the nature of the fluid-fluid and fluid-wall interaction potentials. Boundary tension of surface coexistence films is calculated by two methods. First, the finite size scaling approach of Binder is used to evaluate the boundary tension via GC-TMMC. Second, the results of the boundary tension are verified by virtue of its relation to the pressure tensor components, which are calculated using a NVT-Monte Carlo approach. The results from the two methods are in good agreement. Boundary tension is found to increase with the increase in the wall-fluid interaction range for the quasi-2D system; conversely, boundary tension for thin-thick film, at prewetting transition, decreases with the increase in the wall-fluid interaction range.
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DOI
10.1080/00268970903222165
ISSN
0026-8976
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ECHE_Journal Papers
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