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Calculation of surface tension via area sampling
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10.1063/1.2795698
/content/aip/journal/jcp/127/17/10.1063/1.2795698
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/17/10.1063/1.2795698

Figures

Image of FIG. 1.
FIG. 1.

Schematic description of the eight methods examined in this work. Each box represents a simulation cell. The interfacial area increases from left to right. Arrows with broken lines represent interfacial area changes that are performed but never accepted. Arrows with solid lines represent interfacial area changes that are accepted with the Metropolis probability (Ref. 64).

Image of FIG. 2.
FIG. 2.

(Color online) Surface tension of the Lennard-Jones fluid as a function of temperature. Each estimate is normalized by the temperature-specific average surface tension from the various methods examined. The uncertainty bars provide a feel for the precision obtained from area-sampling techniques, with the size of the bar taken as the median uncertainty value from the eight methods examined. Each symbol corresponds to the results from a given method, with the method identity provided in the legend. See the text for a description of each method.

Image of FIG. 3.
FIG. 3.

(Color online) Surface tension of the square-well fluid as a function of temperature. PP and PN results are not visible within the main panel. Uncertainty bars are shown only for TA and EV results. The inset shows a broader range of values along the ordinate. Symbols are the same as in Fig. 2.

Image of FIG. 4.
FIG. 4.

(Color online) Surface tension of the Lennard-Jones fluid at as a function of the simulation cell length parallel to the interface. Circles, squares, and diamonds represent data from expanded ensemble simulations restricted to sample cross-sectional areas within the ranges 36–62, 60–124, and 120–196, respectively.

Image of FIG. 5.
FIG. 5.

(Color online) Surface tension (top panel), uncertainty in surface tension (middle panel), and Metropolis acceptance probability collected during the Bennett simulations (bottom panel) as a function of interfacial area change for the Lennard-Jones fluid.

Image of FIG. 6.
FIG. 6.

(Color online) Surface tension (top panel), uncertainty in surface tension (middle panel), and Metropolis acceptance probability collected during the Bennett simulations (bottom panel) as a function of interfacial area change for the square-well fluid. PP and PN results are not visible within the top panel. Uncertainty bars are shown only for TA and EV results within the top panel.

Image of FIG. 7.
FIG. 7.

(Color online) Absolute value of the bias in the surface tension of the Lennard-Jones fluid computed by single-stage free-energy perturbation as a function of the area perturbation . Symbols indicate the bias observed by averaging results from four independent Monte Carlo simulations for the forward (PP) and reverse (PN) perturbation directions. Lines show the bias expected according to Eq. (21) with and using independently calculated values of the relative entropies (lines for PN and PP are indistinguishable on this scale).

Tables

Generic image for table
Table I.

Surface tension for the truncated Lennard-Jones fluid.

Generic image for table
Table II.

Surface tension for the square-well fluid.

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/content/aip/journal/jcp/127/17/10.1063/1.2795698
2007-11-07
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Calculation of surface tension via area sampling
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/17/10.1063/1.2795698
10.1063/1.2795698
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