The square-well fluid: its properties and representation

de, Dolores A. Lonngi; Lonngi, P.; Alejandre, José

doi:10.1080/00268979000101881

Cited by 18 publications

(8 citation statements)

References 27 publications

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“…͑3.2͒, tends to be smaller than the correct value, while Vliegenthart and Lekkerkerker's criterion, 55 as well as second-order perturbation theory 33,34 tend to overestimate it. 49 The results for Tϭ1.25, 1.43, 2, and 5 are plotted in Fig. ͑3.2͒ provides the best agreement with computer simulations for р1.75 ͓except at ϭ1.25, in which case Eq.…”

Section: As Increases T C Increases While C Decreases Equationsmentioning

confidence: 54%

“…The structural properties predicted by the model showed a good agreement with MC simulation results, not only for narrow square wells, but even for relatively wide ones (Ϸ1.5) up to densities slightly above the critical density. We also compare the predictions of the model for the compressibility factor at ϭ1.125 and ϭ1.4 with simulation data 33,49 and with the TL perturbation theory. In fact, the exact solution in the case of one-dimensional SW fluids involves a similar transcendent equation.…”

Section: ͑11͒mentioning

confidence: 99%

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A square-well model for the structural and thermodynamic properties of simple colloidal systems

Acedo

Santos

2001

The Journal of Chemical Physics

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Articles you may be interested inThermodynamic and structural properties of mixed colloids represented by a hard-core two-Yukawa mixture model fluid: Monte Carlo simulations and an analytical theory A model for the radial distribution function g(r) of a square-well fluid of variable width previously proposed ͓Yuste and Santos, J. Chem. Phys. 101, 2355 ͑1994͔͒ is revisited and simplified. The model provides an explicit expression for the Laplace transform of rg(r), the coefficients being given as explicit functions of the density, the temperature, and the interaction range. In the limits corresponding to hard spheres and sticky hard spheres, the model reduces to the analytical solutions of the Percus-Yevick equation for those potentials. The results can be useful to describe in a fully analytical way the structural and thermodynamic behavior of colloidal suspensions modeled as hard-core particles with a short-range attraction. Comparison with computer simulation data shows a general good agreement, even for relatively wide wells.

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Section: As Increases T C Increases While C Decreases Equationsmentioning

confidence: 54%

Section: ͑11͒mentioning

confidence: 99%

A square-well model for the structural and thermodynamic properties of simple colloidal systems

Acedo

Santos

2001

The Journal of Chemical Physics

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“…5,10,14,[31][32][33][34][35][36][37][38][39][40][41][42][43][44][45][46][47][48] Most of that research has focused on SW fluid with intermediate ranges of the potential, because they more closely mimic real, simple fluids, whereas relatively little attention has been paid to SW fluids with short ranges. 5,10,14,[31][32][33][34][35][36][37][38][39][40][41][42][43][44][45][46][47][48] Most of that research has focused on SW fluid with intermediate ranges of the potential, because they more closely mimic real, simple fluids, whereas relatively little attention has been paid to SW fluids with short ranges.…”

Section: Introductionmentioning

confidence: 99%

Pair correlation function of short-ranged square-well fluids

Largo

Solana

Yuste

et al. 2005

The Journal of Chemical Physics

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We have performed extensive Monte Carlo simulations in the canonical (NVT) ensemble of the pair correlation function for square-well fluids with well widths lambda-1 ranging from 0.1 to 1.0, in units of the diameter sigma of the particles. For each one of these widths, several densities rho and temperatures T in the ranges 0.1< or =rhosigma(3)< or =0.8 and T(c)(lambda) less or approximately T less or approximately 3T(c)(lambda), where T(c)(lambda) is the critical temperature, have been considered. The simulation data are used to examine the performance of two analytical theories in predicting the structure of these fluids: the perturbation theory proposed by Tang and Lu [Y. Tang and B. C.-Y. Lu, J. Chem. Phys. 100, 3079 (1994); 100, 6665 (1994)] and the nonperturbative model proposed by two of us [S. B. Yuste and A. Santos, J. Chem. Phys. 101 2355 (1994)]. It is observed that both theories complement each other, as the latter theory works well for short ranges and/or moderate densities, while the former theory works for long ranges and high densities.

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“…The thermodynamic properties have been derived from the theoretical structure functions as well as from perturbation theory [3,4,9,13,23,27]. Access to the "experimental" properties of SW fluids has been made possible via molecular dynamics and Monte Carlo simulations [5,10,13,16,17,18,26,36,38]. Special attention has received the determination of the critical point of SW fluids [6,7,8,13,18,23,25,26,29,33,34,35,38], both from the theoretical and simulational viewpoints.…”

Section: Introductionmentioning

confidence: 99%

Heat capacity of square-well fluids of variable width

et al. 2003

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We have obtained by Monte Carlo NVT simulations the constant-volume excess heat capacity of square-well fluids for several temperatures, densities and potential widths. Heat capacity is a thermodynamic property much more sensitive to the accuracy of a theory than other thermodynamic quantities, such as the compressibility factor. This is illustrated by comparing the reported simulation data for the heat capacity with the theoretical predictions given by the Barker-Henderson perturbation theory as well as with those given by a non-perturbative theoretical model based on Baxter's solution of the Percus-Yevick integral equation for sticky hard spheres. Both theories give accurate predictions for the equation of state. By contrast, it is found that the Barker-Henderson theory strongly underestimates the excess heat capacity for low to moderate temperatures, whereas a much better agreement between theory and simulation is achieved with the non-perturbative theoretical model, particularly for small well widths, although the accuracy of the latter worsens for high densities and low temperatures, as the well width increases.Comment: 11 pages, 4 figures; figures now include additional perturbation data; to be published in Mol. Phy

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The square-well fluid: its properties and representation

Cited by 18 publications

References 27 publications

A square-well model for the structural and thermodynamic properties of simple colloidal systems

A square-well model for the structural and thermodynamic properties of simple colloidal systems

Pair correlation function of short-ranged square-well fluids

Heat capacity of square-well fluids of variable width

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