Thin-thick surface phase coexistence and boundary tension of the square-well fluid on a weak attractive surface
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- Thin-thick surface phase coexistence and boundary tension of the square-well fluid on a weak attractive surface
- Singh, Jayant K.; Sarma, Gautam; Kwak, Sang Kyu
- MONTE-CARLO SIMULATIONS; MOLECULAR-DYNAMICS; WETTING TRANSITIONS; CRITICAL-BEHAVIOR; CRITICAL-POINT; INTERFACE; SYSTEMS; ARGON; GAS; EQUILIBRIUM
- Issue Date
- AMER INST PHYSICS
- JOURNAL OF CHEMICAL PHYSICS, v.128, no.4, pp.1 - 8
- 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.
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