Phase behaviour of a continuous shouldered well model fluid. A grand canonical Monte Carlo study

Abstract

The phase behavior of the continuous shouldered well model fluid proposed by Franzese [J. Mol. Liq. 136 (2007) 267] was examined using the Monte Carlo computer simulations in the grand canonical ensemble. The essential parts of the vapour-liquid and liquid-liquid coexistence envelopes were obtained. The Widom lines departing from coexistence envelopes were calculated using maxima of the fluctuations of the number of particles as a function of chemical potential along various isotherms. The region embracing anomalies in the properties of the model was located using the approximate criterion that involves the excess pair entropy.. The temperature of maximum density line was built by performing canonical Monte Carlo simulations. Our results are consistent with previous results from molecular dynamics constant pressure-constant temperature simulations and provide wider insight into the phase behavior of the model by using the chemical potential as the external parameter.

Structural properties of the Jagla fluid

“…Ever since the appearance of the pioneering work by Hemmer and Stell [1,2] on fluid systems whose molecules interact through spherically symmetric coresoftened pair potentials, these and closely related models have been considered in the literature for the previous purpose. Among the problems that have been addressed, one finds such models in attempts to describe reentrant melting [3][4][5][6][7][8], thermodynamic anomalies [3,, anomalous transport [34,41,[43][44][45][46][47][48][49], liquid-liquid phase transitions and phase diagrams [21,33,36,42,, and glassy behavior [11,17,20,26,28,49,53,67,70,[75][76][77].…”