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Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials
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10.1063/1.2038827
/content/aip/journal/jcp/123/13/10.1063/1.2038827
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/13/10.1063/1.2038827

Figures

Image of FIG. 1.
FIG. 1.

Comparison of the reduced surface tension for the vapor-liquid interface of the Lennard-Jones system with a cutoff (unshifted) as a function of reduced temperature : the black circles correspond to the simulation results obtained in this work with the TAMC technique (see Table I for details); the squares to preliminary TAMC data (Ref. 102); and the diamonds to the results of Trokhymchuk and Alejandre (Ref. 34) determined from the mechanical route. The curve represents the Guggenheim corresponding-states law [cf. Eq. (65)] with , , and (Ref. 104).

Image of FIG. 2.
FIG. 2.

Comparison of the reduced surface tension for the vapor-liquid interface of the Lennard-Jones system with a cutoff (unshifted) as a function of reduced temperature : the black circles correspond to the simulation results obtained in this work with the TAMC technique (see Table II for details); the squares to preliminary TAMC data (Ref. 102); the triangles to the results of Trokhymchuk and Alejandre (Ref. 34) determined from the mechanical route; the asterisk to the result of Miyazaki et al. (Ref. 26) and the diamonds to the results of Salomons and Mareschal (Ref. 57) both obtained with the free-energy difference method of Bennett; the circles to the data of Potoff and Panagiotopoulos (Ref. 81), and the crosses to that of Hunter and Reinhardt (Ref. 80), both obtained using a finite-size scaling technique. The continuous curve represents the Guggenheim corresponding-states law [cf. Eq. (65)] with , , and (Ref. 105). The dashed curve corresponds to the unconstrained correlation to the data with and .

Image of FIG. 3.
FIG. 3.

Comparison of the reduced surface tension for the vapor-liquid interface of the square-well system with a range of as a function of reduced temperature : the black circles correspond to the simulation results obtained in this work with the TAMC technique (see Table III for details); and the squares to preliminary TAMC data (Refs. 16 and 102). The curve represents the Guggenheim corresponding-states law [cf. Eq. (65)] with , , and (Ref. 106).

Image of FIG. 4.
FIG. 4.

Comparison of the reduced surface tension for the vapor-liquid interface of the square-well system with a range of as a function of reduced temperature : the black circles correspond to the simulation results obtained in this work with the TAMC technique (see Table IV for details); the squares to preliminary TAMC data (Refs. 16 and 102); the triangles to the results of Orea et al. (Ref. 45) from the mechanical route; and the asterisks to the data obtained by Singh et al. (Ref. 47) with a finite-size scaling approach. The curve represents the Guggenheim corresponding-states law [cf. Eq. (65)] with , , and (Ref. 106).

Image of FIG. 5.
FIG. 5.

Comparison of the reduced surface tension for the vapor-liquid interface of the square-well system with a range of as a function of reduced temperature : the black circles correspond to the simulation results obtained in this work with the TAMC technique (see Table V for details); the squares to preliminary TAMC data (Refs. 16 and 102); and the triangles to the data obtained by Singh et al. (Ref. 47) from a finite-size scaling technique. The curve represents the Guggenheim corresponding-states law [cf. Eq. (65)] with , , and (Ref. 106).

Tables

Generic image for table
Table I.

The reduced surface tension for the vapor-liquid interface of the Lennard-Jones system with a cutoff (unshifted) computed with the test-area Monte Carlo (TAMC) simulation method as a function of reduced temperature . The systems of LJ particles are equilibrated for MC cycles, and averages are accumulated over ; 1 cycle involves MC trial displacements. Test changes in the area of are made once every cycle. The errors are estimated from the standard deviation of the mean determined from ten subaverages each of .

Generic image for table
Table II.

The reduced surface tension for the vapor-liquid interface of the Lennard-Jones system with a cutoff (unshifted) computed with the TAMC simulation method as a function of reduced temperature . The systems of LJ particles are equilibrated for MC cycles, and averages are accumulated over ; 1 cycle involves MC trial displacements. Test changes in the area of are made once every cycle. The errors are estimated from the standard deviation of the mean determined from ten subaverages each of .

Generic image for table
Table III.

The reduced surface tension for the vapor-liquid interface of the square-well system with a range computed with the TAMC simulation method as a function of reduced temperature . The systems of SW particles are equilibrated for MC cycles, and averages are accumulated over ; 1 cycle involves MC trial displacements. Test changes in the area of are made once every cycle. The errors are estimated from the standard deviation of the mean determined from 40 subaverages each of .

Generic image for table
Table IV.

The reduced surface tension for the vapor-liquid interface of the square-well system with a range computed with the TAMC simulation method as a function of reduced temperature . The systems of SW particles are equilibrated for MC cycles, and averages are accumulated over a ; 1 cycle involves MC trial displacements. Test changes in the area of are made once every cycle. The errors are estimated from the standard deviation of the mean determined from 20 subaverages each of .

Generic image for table
Table V.

The reduced surface tension for the vapor-liquid interface of the square-well system with a range computed with the TAMC simulation method as a function of reduced temperature . The systems of SW particles are equilibrated for MC cycles, and averages are accumulated over a further ; 1 cycle involves MC trial displacements. Test changes in the area of are made once every cycle. The errors are estimated from the standard deviation of the mean determined from 20 subaverages each of .

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2005-10-04
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Test-area simulation method for the direct determination of the interfacial tension of systems with continuous or discontinuous potentials
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/13/10.1063/1.2038827
10.1063/1.2038827
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