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Molecular dynamics simulation of confined fluids in isosurface-isothermal-isobaric ensemble
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10.1063/1.3009844
/content/aip/journal/jcp/129/19/10.1063/1.3009844
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/19/10.1063/1.3009844
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Fluctuation of rolling average parallel pressure as a function of time at different values of time constant for pressure coupling, .

Image of FIG. 2.
FIG. 2.

Computed local density profiles and average surface separations at for Ar atoms of various numbers, , confined between fcc (100) surfaces. The solid and dotted lines represent the calculated density profiles at and , respectively. The number of particles and the average surface separations are shown on the figure.

Image of FIG. 3.
FIG. 3.

The same as Fig. 1 for Ar atoms.

Image of FIG. 4.
FIG. 4.

Oscillations of the average vertical component of pressure as a function of average surface separation for confined Ar atoms at . The solid and dotted lines represent the calculated results at and , respectively.

Image of FIG. 5.
FIG. 5.

Variation of the particle numbers vs average surface separation for confined Ar atoms at . The solid and dotted lines represent the calculated results at and , respectively.

Image of FIG. 6.
FIG. 6.

Oscillations of the number density of confined Ar atoms as a function of surface separation for confined Ar atoms at . The solid and dotted lines represent the calculated results at and , respectively.

Image of FIG. 7.
FIG. 7.

Local density as a function of surface separation for confined SPC/E water molecules between graphite surfaces at and .

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/content/aip/journal/jcp/129/19/10.1063/1.3009844
2008-11-18
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics simulation of confined fluids in isosurface-isothermal-isobaric ensemble
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/19/10.1063/1.3009844
10.1063/1.3009844
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