Accurate vapour-liquid equilibrium calculations of simple fluids

Cuadros, F.; Okrasiński, W.; Ahumada, W.; Mulero, A.

doi:10.1080/01411599608208745

Cited by 14 publications

(3 citation statements)

References 18 publications

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“…In previous papers we showed that the thermodynamic properties of 3D LJ systems, 10 as well as of 2D LJ, 8,11,12 are linear with respect to the perturbative parameter . We expected therefore the VLE curve to be linear with respect to , too.…”

Section: Introductionmentioning

confidence: 93%

“…Different approximations have been used to express the density and temperature dependence on d. In previous work 10,14,16,18 we concluded that the best combination to calculate the thermodynamic properties of the reference system is the CS formula and the Verlet-Weis criterion for choosing the HS diameter 19 d͑T ͒ϭ 0.3837ϩ1.068/T 0.4293ϩ1/T . ͑15͒…”

Section: ͑6͒mentioning

confidence: 99%

“…We fitted the ␣͑,T͒ values of the fluid phase ͑states above the critical point͒ with an analytical expression that is similar to the ones corresponding to the vapor and liquid phases. 10 The only variation is in the values of the constants, which are in the fluid region…”

Section: Determination Of the Vle Curvementioning

confidence: 99%

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Dependence of the vapor–liquid equilibrium on the attractive intermolecular forces

Cuadros

Okrasiński

Sanfeld

1996

The Journal of Chemical Physics

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Integral equation theory for LennardJones fluids: The bridge function and applications to pure fluids and mixtures simulation and reference hypernetted chain equation results for structural, thermodynamic, and dielectric properties of polar heteronuclear diatomic fluids By means of fitting computer simulation data of 3D Lennard-Jones fluids, we present very simple analytical equations for the pressure and chemical potential as functions of the temperature and density. The standard thermodynamic requirement of liquid-vapor equilibrium, i.e., at a given temperature, the pressure and chemical potential in the gas phase are equal to the corresponding values in the liquid phase, leads to the determination of the vapor-liquid coexistence curve. By then using the Weeks-Chandler-Andersen separation of the intermolecular potential, we were able to determine the differing location of the coexistence curve in the phase plane as the intensity of the attractive forces is changed. This curve varies linearly with respect to the perturbative parameter of the Weeks-Chandler-Andersen theory. These results could be very useful in the study of vapour pressure curves of fluids composed of noninert molecules-ionic fluids, ferrofluids, polar fluids, etc.-which have a different intensity of the attractive intermolecular forces relative to the repulsive forces than the relation between the two forces given by the Lennard-Jones model. Finally, the variation in the location of the critical point with respect to differing intensities of the attractive forces is also dealt with.

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Section: Introductionmentioning

confidence: 93%