Vapour-liquid equilibrium in the krypton-xenon system

Calado, Jorge C. G.; Chang, E. T.; Streett, William B.

doi:10.1016/0378-4371(83)90025-0

Cited by 16 publications

(10 citation statements)

References 24 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…If we adjust ǫ, σ such that p c , T c is reproduced, the data 79 for the two mixed systems are almost perfectly reproduced. The variation of the critical concentration with temperature is also rather well reproduced (fig.…”

Section: A Mixtures Of Small Apolar Moleculesmentioning

confidence: 93%

“…III A), as the comparison with experimental data shows. 79 At this point we recall that as outlined in the introduction, the investigation of such a system has been undertaken in order to get an order of magnitude estimate of the errors inherent to our very simple models: the goal is not the derivation of a very elaborate description of noble gas mixtures. Figure 3 clearly shows that this model allows for a fairly good description of the mixture phase diagram (if compared to other mixtures presented in this work).…”

Section: A Noble Gasesmentioning

confidence: 99%

“…FIG. 9: (Color online) (a) Krypton concentration at criticality plotted vs. temperature; the curve shows the experimental data,79 while symbols denote our simulation data (the notation is the same as in fig.2).…”

mentioning

confidence: 99%

See 2 more Smart Citations

Coarse-grained models for fluids and their mixtures: Comparison of Monte Carlo studies of their phase behavior with perturbation theory and experiment

Mognetti

Virnau

Yelash

et al. 2009

The Journal of Chemical Physics

View full text Add to dashboard Cite

The prediction of the equation of state and the phase behavior of simple fluids (noble gases, carbon dioxide, benzene, methane, and short alkane chains) and their mixtures by Monte Carlo computer simulation and analytic approximations based on thermodynamic perturbation theory is discussed. Molecules are described by coarse grained models, where either the whole molecule (carbon dioxide, benzene, and methane) or a group of a few successive CH(2) groups (in the case of alkanes) are lumped into an effective point particle. Interactions among these point particles are fitted by Lennard-Jones (LJ) potentials such that the vapor-liquid critical point of the fluid is reproduced in agreement with experiment; in the case of quadrupolar molecules a quadrupole-quadrupole interaction is included. These models are shown to provide a satisfactory description of the liquid-vapor phase diagram of these pure fluids. Investigations of mixtures, using the Lorentz-Berthelot (LB) combining rule, also produce satisfactory results if compared with experiment, while in some previous attempts (in which polar solvents were modeled without explicitly taking into account quadrupolar interaction), strong violations of the LB rules were required. For this reason, the present investigation is a step towards predictive modeling of polar mixtures at low computational cost. In many cases Monte Carlo simulations of such models (employing the grand-canonical ensemble together with reweighting techniques, successive umbrella sampling, and finite size scaling) yield accurate results in very good agreement with experimental data. Simulation results are quantitatively compared to an analytical approximation for the equation of state of the same model, which is computationally much more efficient, and some systematic discrepancies are discussed. These very simple coarse-grained models of small molecules developed here should be useful, e.g., for simulations of polymer solutions with such molecules as solvent.

show abstract

Section: A Mixtures Of Small Apolar Moleculesmentioning

confidence: 93%

Section: A Noble Gasesmentioning

confidence: 99%

See 1 more Smart Citation

Coarse-grained models for fluids and their mixtures: Comparison of Monte Carlo studies of their phase behavior with perturbation theory and experiment

Mognetti

Virnau

Yelash

et al. 2009

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…The results reported by Freeman and Halsey [62] as an equation of the form log(p) = f(1/T) were not taken into account. The values of the vapour pressure of xenon from reference [31] are too scattered to be of use in the fitting with the Wagner equation (3) or with equation (2). Also, the data in reference [61] were not included in the calculations for they show inconsistencies with the values previously measured by the same authors [60].…”

Section: Xenonmentioning

confidence: 97%

“…(2); (b) the p calc represents the values calculated from equation (3), with the parameters given in the text. Legend: , reference [17]; s, reference [18]; h, reference [19]; N, reference [20]; O, reference [21,23,27,28]; +, reference [22]; , reference [24]; Â, reference [25]; 4, reference [26]; , reference [29]; ., reference [30]; }, reference [31]; d, critical point [32]. (6) with the parameters given in the text.…”

Section: Kryptonmentioning

confidence: 99%