RESUMEN
It was recently shown that vapor-liquid coexistence densities derived from Mie and Yukawa models collapse to define a single master curve when represented against the difference between the reduced second virial coefficient at the corresponding temperature and that at the critical point. In this work, we further test this proposal for another generalization of the Lennard-Jones pair potential. This is carried out for vapor-liquid coexistence densities, surface tension, and vapor pressure, along a temperature window set below the critical point. For this purpose, we perform molecular dynamics simulations by varying the potential softness parameter to produce from very short to intermediate attractive ranges. We observed all properties to collapse and yield master curves. Moreover, the vapor-liquid curve is found to share the exact shape of the Mie and attractive Yukawa. Furthermore, the surface tension and the logarithm of the vapor pressure are linear functions of this difference of reduced second virial coefficients.
RESUMEN
Coexistence and interfacial properties of a triangle-well (TW) fluid are obtained with the aim of mimicking the Lennard-Jones (LJ) potential and approach the properties of noble gases. For this purpose, the scope of the TW is varied to match vapor-liquid densities and surface tension. Surface tension and coexistence curves of TW systems with different ranges were calculated with replica exchange Monte Carlo and compared to those data previously reported in the literature for truncated and shifted (STS), truncated (ST), and full Lennard-Jones (full-LJ) potentials. We observed that the scope of the TW potential must be increased to approach the STS, ST, and full-LJ properties. In spite of the simplicity of TW expression, a remarkable agreement is found. Furthermore, the variable scope of the TW allows for a good match of the experimental data of argon and xenon.
RESUMEN
The thermodynamic properties of strong short-range attractive Yukawa fluids, κ = 10, 9, 8, and 7, are determined by combining the slab technique with the standard and the replica exchange Monte Carlo (REMC) methods. A good agreement was found among the coexistence curves of these systems calculated by REMC and those previously reported in the literature. However, REMC allows exploring the coexistence at lower temperatures, where dynamics turns glassy. To obtain the surface tension we employed, for both methods, a procedure that yields the pressure tensor components for discontinuous potentials. The surface tension results obtained by the standard MC and REMC techniques are in good agreement.
Asunto(s)
Método de Montecarlo , Tensión Superficial , Termodinámica , VolatilizaciónRESUMEN
The interfacial properties of short-range square well fluid with lambda=1.15, 1.25, and 1.375 were determined by using single canonical Monte Carlo simulations. Simulations were carried out in the vapor-liquid region. The coexistence curves of these models were calculated and compared to those previously reported in the literature and good agreement was found among them. We found that the surface tension curves for any potential model of short range form a single master curve when we plot gamma* vs TT(c). It is demonstrated that the critical reduced second virial coefficient B(2)* as a function of interaction range or T(c)* is not constant.
RESUMEN
Canonical Monte Carlo Simulations have been performed to calculate liquid-vapor properties of the associating square well and Lennard-Jones fluids with one and two sites. Simulations were carried out by using several values of reduced temperatures and association energies. The orthobaric densities, as well as the surface tension of associating square well fluids, were calculated and compared with those reported previously in literature; a good agreement was found among them. Results of surface tension of two-sites associating Lennard-Jones fluids are presented here for the first time.