scholarly journals Reducing uncertainty in simulation estimates of the surface tension through a two-scale finite-size analysis: thicker is better

RSC Advances ◽  
2019 ◽  
Vol 9 (61) ◽  
pp. 35803-35812 ◽  
Author(s):  
José L. Rivera ◽  
Jack F. Douglas
Keyword(s):  
Surface Tension ◽  
Finite Size ◽  
Interfacial Area ◽  
Size Analysis ◽  
Liquid Equilibrium ◽  
Vapor Liquid Equilibrium ◽  
Vapor Liquid

The variance in the surface tension of systems under vapor/liquid equilibrium is strongly affected by the size of the interfacial area. Wider layers increase the variance, but these increments disappear as the interfacial area grows.

Molecular Simulation Study of Vapor-Liquid Equilibrium of Morse Fluids

2007 ◽  
Vol 2 (3) ◽  
Author(s):  
Sang Kyu Kwak ◽  
Jayant K Singh ◽  
Jhumpa Adhikari
Keyword(s):  
Critical Temperature ◽  
Scaling Law ◽  
Finite Size ◽  
Potential Energy Function ◽  
Liquid Equilibrium ◽  
Vapor Liquid Equilibrium ◽  
Tuning Parameters ◽  
Type Relation ◽  
Vapor Liquid

The Morse potential energy function (PEF) is considered regarding the characterization of interaction forces of particles with tuning parameters. Phase coexistence of Morse fluids is predicted for different steepness and range of the PEF parameters using the grand-canonical transition matrix Monte Carlo (GC-TMMC) method, with quantification of the parameter S, which is the product of a constant with a unit of reciprocal length and the equilibrium distance between two molecules. We found that a lower limit of S exists bounded by infinite critical temperature. The critical properties of the vapor-liquid equilibrium curves are estimated using a rectilinear diameter method and a scaling law approach. A Clausius-Clayperon type relation of S and critical temperature is derived in this work. Vapor-liquid surface tension of Morse fluids by finite size scaling and GC-TMMC is also reported. Surface tensions are found to be higher at lower S.

ChemInform Abstract: VAPOR-LIQUID EQUILIBRIUM OF (METHANOL + A HEPTANONE) AT 323.15 K

1984 ◽  
Vol 15 (21) ◽  
Author(s):  
R. G. RUBIO ◽  
J. ARACIL ◽  
M. DIAZ PENA ◽  
J. A. R. RENUNCIO
Keyword(s):  
Liquid Equilibrium ◽  
Vapor Liquid Equilibrium ◽  
Vapor Liquid

Isobaric Vapor–Liquid Equilibrium for the Binary Mixture of 1-Butanol + Butyl l-Lactate at 1 and 5 kPa

2021 ◽  
Author(s):  
César A. García ◽  
Jessica J. Velandia ◽  
Mario A. Céspedes ◽  
Gerardo Rodríguez ◽  
Iván D. Gil
Keyword(s):  
Binary Mixture ◽  
Liquid Equilibrium ◽  
Vapor Liquid Equilibrium ◽  
Vapor Liquid
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