Open AccessThe Vapor-Liquid Phase Diagram of Pure Methane Using Temperature-Dependent Interaction Parameters: A Monte Carlo Simulation
Author(s) -
Ibrahim Suleiman
Publication year - 2019
Publication title -
jordanian journal of engineering and chemical industries
Language(s) - English
Resource type - Journals
eISSN - 2617-720X
pISSN - 2616-9584
DOI - 10.48103/jjeci212019
Subject(s) - monte carlo method , thermodynamics , phase diagram , scaling , virial coefficient , statistical physics , ising model , flory–huggins solution theory , atmospheric temperature range , lennard jones potential , materials science , chemistry , phase (matter) , physics , statistics , mathematics , molecular dynamics , computational chemistry , geometry , organic chemistry , composite material , polymer
Adopting temperature-dependent interaction parameters in the Lennard-Jones potential, the vapor-liquid phase diagram ofmethane was produced using NVT Gibbs Ensemble Monte Carlo technique. Published second virial coefficient data were usedto fit a simple two-parameter temperature-dependent model for the interaction parameters. The simulations were carried out inthe temperature range 120-190 K. The critical density and temperature were evaluated using Ising-scaling model. Using thetemperature-dependent interaction parameters in the simulation has reduced the root mean square deviation by 94.7%compared to the temperature-independent interaction parameters. The evaluated critical temperature was enhanced usingtemperature-dependent interaction parameters, whereas the simulations using temperature-independent interaction parameterspredict a better critical density value