Thermodynamic properties of short-range attractive Yukawa fluid: Simulation and theory

Abstract

Coexistence properties of the hard-core attractive Yukawa potential with inverse-range parameter kappa=9, 10, 12, and 15 are calculated by applying canonical Monte Carlo simulation. As previously shown for longer ranges, we show that also for the ranges considered here the coexistence curves scaled by the critical density and temperature obey the law of corresponding states, and that a linear relationship between the critical density and the reciprocal of the critical temperature holds. The simulation results are compared to the predictions of the self-consistent Ornstein-Zernike approximation, and a good agreement is found for both the critical points and the coexistence curves, although some slight discrepancies are present.

Self-Consistent Ornstein-Zernike Approximation (SCOZA) and exact second virial coefficients and their relationship with critical temperature for colloidal or protein suspensions with short-ranged attractive interactions

“…Using the same numerical machinery employed by one of us (D.P.) in the past, 17,32 we have been able to reach really high z  -values up to z  = 1000, i.e., 1 Y = 0.001. The accuracy of the numerical calculations was checked by determining a posteriori the pressure P and the chemical potential µ by both the compressibility and the internal energy route, and the differences between the two routes were indeed found to be negligible.…”

“…0. 21 However, Figure 3 helps to understand how, although SCOZA yields the exact analytic expression for the second virial coefficient, i.e., B SW-SCOZA From Table I by Orea et al 32 we have taken both "exact" MC and SCOZA results for T  c as a function of 1 Y . Unfortunately, computer simulation data for HSAY fluids with very short-ranged tails -i.e., z  > 7 or 1 Y < 0.14 -are quite scarce in the literature.…”

“…[22][23][24] Within the framework of the studies on very short-ranged attractions, the SW model was investigated through Monte Carlo (MC) computer simulations by Bolhuis et al, 25 López-Rendón et al, 26 and recently by Largo et al 27 The SCOZA integral equation was applied to the SW potential by Schöll-Paschinger et al 20 as well as by Pini et al 21 As regards the HSY model, many studies -using mainly MC simulations -focused on the relationship between the phase behavior and the range of the attractive potential. 10,25,[28][29][30] The SCOZA approach was employed by Foffi et al, 31 Orea et al, 32 and by Valadez-Peréz et al 24 The paper by Orea et al 32 has been our main source of both MC and SCOZA numerical data for the HSY model.…”

“…Unfortunately, computer simulation data for HSAY fluids with very short-ranged tails -i.e., z  > 7 or 1 Y < 0.14 -are quite scarce in the literature. To the set {T  c } MC reported by Orea et al 32 we have thus added one further value found by Dijkstra 10 for the extreme case of z  = 100 (1 Y = 0.01), using MC simulations supplemented by thermodynamic integration. In this way, our set {T  c } MC includes data ranging from z  = 1.8 up to z  = 100, or, equivalently, 0.01  1 Y  0.56.…”

Vapor–liquid surface tension of strong short-range Yukawa fluid

“…The vapor-liquid phase diagrams of the HCAY fluids have been accessed by using different simulation techniques as well as different theoretical approaches. In recent previous works the coexistence properties of the HCAY fluid were reported for a wide interaction range [12][13][14][15][16] . For long range interactions, i. e. for small κ, the reported values obtained by simulation and different theoretical approaches of the coexistence properties agree.…”