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Determination of fluid-phase behavior using transition-matrix Monte Carlo: Binary Lennard-Jones mixtures
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10.1063/1.1844372
/content/aip/journal/jcp/122/6/10.1063/1.1844372
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/6/10.1063/1.1844372

Figures

Image of FIG. 1.
FIG. 1.

Region in the plane over which the particle-number probability distribution must be calculated. In general, the region of interest for the fluid-phase behavior of a binary mixture is bounded by a right, scalene triangle.

Image of FIG. 2.
FIG. 2.

Illustration of the directed sampling scheme of particle-number space in the plane. The system is forced to sample the entire composition range at fixed total particle number using isochoric semigrand Monte Carlo simulation. When , sampling is restricted to the composition range defined by pure component 1 and the point of intersection of the hypotenuse of the bounding right triangle and the line . The statistics gathered along each value are stitched together by performing phantom insertion and deletion moves (dashed lines) that are never accepted but whose acceptance probabilities are used to update the overall collection matrix.

Image of FIG. 3.
FIG. 3.

Normalized particle-number probability distribution for a binary Lennard-Jones mixture designed to mimic an argon-krypton mixture. The distribution presented here was produced by taking a raw PNPD obtained from mixture transition-matrix Monte Carlo and reweighting it with respect to the chemical potentials of both species. This particular PNPD corresponds to liquid-vapor phase coexistence at and .

Image of FIG. 4.
FIG. 4.

Liquid-vapor phase diagram for an argon-krypton mixture, mixture I, in the pressure-composition plane at and . The solid lines are the predictions of the mixture TMMC simulation algorithm and are composed of several thousand points. Circles correspond to the experimental data points of Schouten et al. (Ref. 45), and crosses correspond to Gibbs-ensemble data generated by Panagiotopoulos (Ref. 41). and are mole fractions of argon in the liquid and vapor phases, respectively.

Image of FIG. 5.
FIG. 5.

Pressure-composition diagram for the size-asymmetric Lennard-Jones mixture, mixture II, at reduced temperatures and 1.00. The solid lines are the predictions of the mixture TMMC simulation algorithm and are composed of several thousand points. Crosses correspond to the Gibbs-ensemble calculations of Harismiadis et al. (Ref. 42). and are the mole fractions of species 1, the smaller of the two components, in the liquid and vapor phases, respectively.

Image of FIG. 6.
FIG. 6.

Liquid-vapor phase diagram in the pressure-composition plane for a symmetric Lennard-Jones mixture, mixture III, at and 1.15. The solid lines are the predictions of the mixture TMMC simulation algorithm and are composed of several thousand points. Gibbs-ensemble data (×) generated by Panagiotopoulos et al. (Ref. 6) and Gibbs–Duhem integration data (+) generated by Mehta and Kofke (Ref. 9) are also plotted. and are the mole fractions of species 1 in the liquid and vapor phases, respectively.

Image of FIG. 7.
FIG. 7.

Fluid-phase diagram in the pressure-composition plane for mixture III at and 0.85. , , and represent a vapor phase, a liquid rich in component 1, and a liquid rich in component 2, respectively. and are the mole fractions of species 1 in the liquid and vapor phases, respectively. Horizontal tie lines are drawn to denote the location of three-phase coexistence.

Image of FIG. 8.
FIG. 8.

Particle-number probability distribution for mixture III at the triple point at a temperature .

Image of FIG. 9.
FIG. 9.

Liquid-vapor phase diagram in the pressure-composition plane for mixture IV at five temperatures, , 0.80, 0.90, 1.00, and 1.10. The solid lines are the predictions of the mixture TMMC simulation algorithm and are composed of several thousand points. Crosses correspond to the Gibbs–Duhem integration data of Pandit and Kofke (Ref. 43). and are the mole fractions of species 1 in the liquid and vapor phases, respectively.

Image of FIG. 10.
FIG. 10.

Liquid-vapor phase diagram in the pressure-composition plane for mixture V at five temperatures , 0.90, 1.00, 1.10, and 1.20. , , and represent a vapor phase, a liquid rich in component 1, and a liquid rich in component 2, respectively. and are the mole fractions of species 1 in the liquid and vapor phases, respectively. Horizontal tie lines are drawn to denote the location of three-phase coexistence.

Tables

Generic image for table
Table I.

Binary Lennard-Jones parameters.

Generic image for table
Table II.

Comparison of azeotrope pressure and composition for mixture IV between Pandit and Kofke’s (PK) Gibbs–Duhem integration results (Ref. 43) and mixture TMMC (M-TMMC) predictions.

Generic image for table
Table III.

Comparison of triple point predictions for mixture V between Lopes’ Gibbs-ensemble predictions (Ref. 44) and mixture TMMC (M-TMMC).

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/content/aip/journal/jcp/122/6/10.1063/1.1844372
2005-02-03
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Determination of fluid-phase behavior using transition-matrix Monte Carlo: Binary Lennard-Jones mixtures
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/6/10.1063/1.1844372
10.1063/1.1844372
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