Critical point estimation of the Lennard-Jones pure fluid and binary mixtures.
The apparent critical point of the pure fluid and binary mixtures interacting with the Lennard-Jones potential has been calculated using Monte Carlo histogram reweighting techniques combined with either a fourth order cumulant calculation (Binder parameter) or a mixed-field study. By extrapolating these finite system size results through a finite size scaling analysis we estimate the infinite system size critical point. Excellent agreement is found between all methodologies as well as previous works, both for the pure fluid and the binary mixture studied. The combination of the proposed cumulant method with the use of finite size scaling is found to present advantages with respect to the mixed-field analysis since no matching to the Ising universal distribution is required while maintaining the same statistical efficiency. In addition, the accurate estimation of the finite critical point becomes straightforward while the scaling of density and composition is also possible and allows for the estimation of the line of critical points for a Lennard-Jones mixture.
Pérez-Pellitero
Javier
J
Department d'Enginyeria Química, ETSEQ, Universitat Rovira i Virgili, Avinguda dels Països Catalans, 26 Campus Sescelades, 43007 Tarragona, Spain. javier.perez@urv.net
Ungerer
Philippe
P
Orkoulas
Gerassimos
G
Mackie
Allan D
AD