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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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Direct determination of fluid-solid coexistence of square-well fluids confined in narrow cylindrical hard pores

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Title
Direct determination of fluid-solid coexistence of square-well fluids confined in narrow cylindrical hard pores
Author
Huang, Huan CongChen, Wen WenSingh, Jayant K.Kwak, Sang Kyu
Keywords
Direct determination; Equation of state; Fluid-phase; Fluid-solid coexistence; Fluid-solid phase transition; Hard sphere fluids; Molecular simulations; Pore diameters; Potential wells; Solid-phase; Square well fluid
Issue Date
2010-06
Publisher
AMER INST PHYSICS
Citation
JOURNAL OF CHEMICAL PHYSICS, v.132, no.22, pp.1 - 8
Abstract
Fluid-solid phase transition and coexistence of square-well fluids confined in narrow cylindrical hard pores are characterized using molecular simulation methods. The equation of state containing a fluid phase, a solid phase and a fluid-solid coexistence state was separately obtained for different attractive ranges of potential well and pore diameters; lambda = 1.2, 1.3, 1.4, and 1.5 for a pore of diameter D = 2.2 sigma, lambda = 1.5 and 1.65 for a pore of diameter D = 2.5 sigma. For lambda = 1.2, 1.3, and 1.4 at pore diameter D = 2.2 sigma, lambda = 1.5 at D = 2.5 sigma, the fluid-solid phase coexistence densities and pressure are close to the hard sphere fluids at the same temperature, while the pressure decreases significantly for lambda = 1.5 at D = 2.2 sigma and lambda = 1.65 at D = 2.5 sigma, respectively. We also report the structural properties of the systems undergoing a phase transition.
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DOI
10.1063/1.3429741
ISSN
0021-9606
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ECHE_Journal Papers
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