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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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Characterization of fluid-solid phase transition of hard-sphere fluids in cylindrical pore via molecular dynamics simulation

Cited 9 times inthomson ciCited 5 times inthomson ci
Title
Characterization of fluid-solid phase transition of hard-sphere fluids in cylindrical pore via molecular dynamics simulation
Author
Huang, Huan CongKwak, Sang KyuSingh, Jayant K.
Keywords
Axial pressures; Bulk systems; Bulk values; Closed-packed structures; Cylindrical pores; Different pore sizes; Equation of state; Fluid-solid phase transitions; Fluid-solid transitions; Hard-sphere fluids; Molecular dynamics simulations; Nonmonotonic; Oscillatory behaviors; Phase coexistences; Pore diameters
Issue Date
2009-04
Publisher
AMER INST PHYSICS
Citation
JOURNAL OF CHEMICAL PHYSICS, v.130, no.16, pp.1 - 6
Abstract
Equation of state and structure of hard-sphere fluids confined in a cylindrical hard pore were investigated at the vicinity of fluid-solid transition via molecular dynamics simulation. By constructing artificial closed-packed structures in a cylindrical pore, we explicitly capture the fluid-solid phase transition and coexistence for the pore diameters from 2.17σ to 15σ. There exist some midpore sizes, where the phase coexistence might not exist or not clearly be observable. We found that the axial pressure including coexistence follows oscillatory behavior in different pore sizes; while the pressure tends to decrease toward the bulk value with increasing pore size, the dependence of the varying pressure on the pore size is nonmonotonic due to the substantial change of the alignment of the molecules. The freezing and melting densities corresponding to various pore sizes, which are always found to be lower than those of the bulk system, were accurately obtained with respect to the axial pressure.
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DOI
10.1063/1.3120486
ISSN
0021-9606
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ECHE_Journal Papers
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