BROWSE

Related Researcher

Author's Photo

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

ITEM VIEW & DOWNLOAD

Thin-thick surface phase coexistence and boundary tension of the square-well fluid on a weak attractive surface

Cited 10 times inthomson ciCited 10 times inthomson ci
Title
Thin-thick surface phase coexistence and boundary tension of the square-well fluid on a weak attractive surface
Author
Singh, Jayant K.Sarma, GautamKwak, Sang Kyu
Keywords
MONTE-CARLO SIMULATIONS; MOLECULAR-DYNAMICS; WETTING TRANSITIONS; CRITICAL-BEHAVIOR; CRITICAL-POINT; INTERFACE; SYSTEMS; ARGON; GAS; EQUILIBRIUM
Issue Date
2008-01
Publisher
AMER INST PHYSICS
Citation
JOURNAL OF CHEMICAL PHYSICS, v.128, no.4, pp.1 - 8
Abstract
Prewetting transition is studied for the square-well fluid of attractive-well diameter λff ff =1.5 in the presence of a homogeneous surface modeled by the square-well potential of attractive well from 0.8 ff to 1.8 ff. We investigate surface phase coexistence of thin-thick film transition using grand-canonical transition matrix Monte Carlo (GC-TMMC) and histogram reweighting techniques. Molecular dynamics (MD) and GC-TMMC are utilized to predict the properties of the fluid for various surface fluid affinities. Occurrences of prewetting transition with the variation of surface affinity are observed for a domain of reduced temperature from T* =0.62 to 0.75. We have used MD and GC-TMMC+finite size scaling (FSS) simulations to calculate the boundary tension as a function of temperature as well as surface affinity. Boundary tensions via MD and GC-TMMC+FSS methods are in good agreement. The boundary tension increases with the decrease of wall-fluid affinity. Prewetting critical properties are calculated using rectilinear diameter approach and scaling analysis. We found that critical temperature and density increase with the decrease of wall-fluid affinity.
URI
Go to Link
DOI
10.1063/1.2824503
ISSN
0021-9606
Appears in Collections:
ECHE_Journal Papers
Files in This Item:
2-s2.0-38849139141.pdf Download

find_unist can give you direct access to the published full text of this article. (UNISTARs only)

Show full item record

qrcode

  • mendeley

    citeulike

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

MENU