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Structural and thermodynamic behavior of alkane chains at the liquid/vapor interface
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10.1063/1.4798346
/content/aip/journal/jcp/138/13/10.1063/1.4798346
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4798346

Figures

Image of FIG. 1.
FIG. 1.

Atomic density profiles of (a) hexane at T = 180 K, (b) octane at T = 220 K, and (c) decane at T = 260 K. The black lines refer to TrM, the red lines to NERD, and the green lines to Trappe force fields, respectively.

Image of FIG. 2.
FIG. 2.

Density profiles calculated from the center of mass of the molecules. (a) Hexane at T = 180 K, (b) octane at T = 220 K, and (c) decane at T = 260 K. The black lines refer to TrM, the red lines to NERD, and the green lines to Trappe force fields respectively.

Image of FIG. 3.
FIG. 3.

Liquid-vapor coexistence lines for (a) hexane, (b) octane, (c) decane, and (d) heptadecane. Red circles are for the TrM, green squares are for NERD, and blue diamonds for Trappe force fields, respectively. The black solid line corresponds to the experiments given by the NIST. 34

Image of FIG. 4.
FIG. 4.

Vapor pressures for hexane (squares), octane (diamonds), and decane (triangles). The black solid lines correspond to the experiments given by the NIST. 34

Image of FIG. 5.
FIG. 5.

Surface tension for (a) hexane, (b) octane, (c) decane, and (d) heptadecane. Red circles are for the TrM, green squares are for NERD, and blue diamonds for Trappe force fields, respectively. The black solid line corresponds to the experiments given by the NIST. 34 In (d) the experimental data in black squares (overlapped by the red circles) were taken from Ref. 40 .

Image of FIG. 6.
FIG. 6.

S zz order parameter for heptadecane with the force field used by Smith et al. 29 Solid line for the system at T = 255 K, dotted line at T = 290 K, and dashed line at T = 300 K. The melting temperature for the system is T = 295 K given by the NIST.

Image of FIG. 7.
FIG. 7.

Snapshots for heptadecane fluid at different temperatures with the force field used by Smith et al. 29

Image of FIG. 8.
FIG. 8.

S zz order parameter for decane at (a) T = 260 K, (b) 300 K, and (c) T = 360 K. The solid lines refer to TrM, the dotted lines to NERD, and the dashed lines to Trappe force fields, respectively.

Image of FIG. 9.
FIG. 9.

S zz Density profile (red lines) calculated from the center of mass of the decane molecules (left scale) and S zz order parameter (right scale) for the decane system at temperature (a) T = 260 K with TrM force field, (b) T = 233 K with NERD force field, and (c) T = 233 K with Trappe force field (black lines).

Image of FIG. 10.
FIG. 10.

Snapshot for decane at T = 238 K.

Tables

Generic image for table
Table I.

Parameters of the force fields used in this work.

Generic image for table
Table II.

Comparison for surface tension values (mN/m) for hexane, decane, and heptadecane of this work and those reported in literature. 10

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/content/aip/journal/jcp/138/13/10.1063/1.4798346
2013-04-01
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structural and thermodynamic behavior of alkane chains at the liquid/vapor interface
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4798346
10.1063/1.4798346
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