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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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Surface tension and vapor-liquid phase coexistence of confined square-well fluid

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Title
Surface tension and vapor-liquid phase coexistence of confined square-well fluid
Author
Singh, Jayant K.Kwak, Sang Kyu
Keywords
MONTE-CARLO-SIMULATION; MOLECULAR-DYNAMICS SIMULATIONS; TEST PARTICLE METHOD; SLIT-PORE; CAPILLARY CONDENSATION; GIBBS ENSEMBLE; NARROW PORES; EQUILIBRIA; ADSORPTION; SYSTEMS
Issue Date
2007-01
Publisher
AMER INST PHYSICS
Citation
JOURNAL OF CHEMICAL PHYSICS, v.126, no.2, pp.1 - 8
Abstract
Phase equilibria of a square-well fluid in planar slit pores with varying slit width are investigated by applying the grand-canonical transition-matrix Monte Carlo (GC-TMMC) with the histogram-reweighting method. The wall-fluid interaction strength was varied from repulsive to attractive such that it is greater than the fluid-fluid interaction strength. The nature of the phase coexistence envelope is in agreement with that given in literature. The surface tension of the vapor-liquid interface is calculated via molecular dynamics simulations. GC-TMMC with finite size scaling is also used to calculate the surface tension. The results from molecular dynamics and GC-TMMC methods are in very good mutual agreement. The vapor-liquid surface tension, under confinement, was found to be lower than the bulk surface tension. However, with the increase of the slit width the surface tension increases. For the case of a square-well fluid in an attractive planar slit pore, the vapor-liquid surface tension exhibits a maximum with respect to wall-fluid interaction energy. We also report estimates of critical properties of confined fluids via the rectilinear diameter approach.
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DOI
10.1063/1.2424460
ISSN
0021-9606
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ECHE_Journal Papers
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