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Direct evaluation of multicomponent phase equilibria using flat-histogram methods
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10.1063/1.2064628
/content/aip/journal/jcp/123/16/10.1063/1.2064628
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/16/10.1063/1.2064628

Figures

Image of FIG. 1.
FIG. 1.

Total particle number probability distributions evaluated at coexistence conditions for Mixture I at . Each curve is normalized with respect to the zero particle probability. Curves from top to bottom are for chemical-potential differences of through in increments of 1.0.

Image of FIG. 2.
FIG. 2.

Semigrand mole fraction averages of component 2 in Mixture I at as a function of the total particle number. Curves from bottom to top are for chemical potential differences of through in increments of 1.0. Diamonds and circles represent the vapor and liquid saturation points, respectively.

Image of FIG. 3.
FIG. 3.

Phase diagram for Mixture I at . The solid lines correspond to results obtained from our previously described two-dimensional approach (Ref. 17). Saturation points located using the method described here are represented by circles (GC ensemble) and × symbols ( ensemble).

Image of FIG. 4.
FIG. 4.

Phase diagram for Mixture II at . Symbols are the same as for Fig. 3.

Image of FIG. 5.
FIG. 5.

Phase diagrams for Mixture III at temperatures of and . Symbols are the same as for Fig. 3.

Image of FIG. 6.
FIG. 6.

Several paths sampled within the plane when using the current method. Each curve is generated from a simulation of Mixture III at and a given value of the chemical-potential difference . Moving in a clockwise direction the curves correspond to values of 1.0, 0.5, 0.0, , , , , and . The dashed line denotes the largest combinations sampled in Ref. 17 using our two-dimensional approach. Open circles represent the saturated liquid states.

Image of FIG. 7.
FIG. 7.

Phase diagram for Mixture IV at a temperature of and pressure of . Open circles and filled squares represent our results and those of Vorholz et al. (Ref. 38), respectively.

Image of FIG. 8.
FIG. 8.

Phase diagram for Mixture V at a temperature of and pressure of . Symbols are the same as for Fig. 7.

Tables

Generic image for table
Table I.

Binary Lennard-Jones parameters.

Generic image for table
Table II.

Ternary Lennard-Jones parameters (Lorentz-Berthelot combining rules are used to calculate cross interaction parameters: and .).

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/content/aip/journal/jcp/123/16/10.1063/1.2064628
2005-10-21
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Direct evaluation of multicomponent phase equilibria using flat-histogram methods
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/16/10.1063/1.2064628
10.1063/1.2064628
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