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Molecular dynamics study on evaporation and condensation of n-dodecane at liquid–vapor phase equilibria
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10.1063/1.3579457
/content/aip/journal/jcp/134/16/10.1063/1.3579457
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/16/10.1063/1.3579457

Figures

Image of FIG. 1.
FIG. 1.

Schematic presentation of an n-dodecane molecule (a) and its presentation using the united atom model (b). The bending angles between neighboring bonds (∼114°) (zigzag structure of the molecule) are taken into account.

Image of FIG. 2.
FIG. 2.

Schematic presentation of the bonds and the interactions between atoms for a portion of the n-dodecane chain, consisting of four united atoms.

Image of FIG. 3.
FIG. 3.

Snapshots of the simulation system: initial state (a) and liquid–vapor equilibrium (b).

Image of FIG. 4.
FIG. 4.

Density profiles for temperatures 400 K, 450 K, 500 K, 550 K, and 600 K.

Image of FIG. 5.
FIG. 5.

Liquid and vapor densities vs temperatures for n-dodecane at phase equilibria.

Image of FIG. 6.
FIG. 6.

Local translational and rotational kinetic energies (normalized by ; see Table I) of n-dodecane molecules vs their positions along the x axis at 500 K for simulation boxes 51.39σ × 13.73σ × 13.73σ (a) and 137.04σ × 13.73σ × 13.73σ (b).

Image of FIG. 7.
FIG. 7.

Local orientation parameter S(x) [see Eq. (5)] of n-dodecane molecules vs their positions along the x axis at 500 K.

Image of FIG. 8.
FIG. 8.

The values of the evaporation/condensation coefficient for n-dodecane vs temperature, as predicted by the present molecular dynamic (MD) simulation and the transition state theory; the values of this coefficient for argon, water, and methanol, obtained by other authors, using MD simulations.

Image of FIG. 9.
FIG. 9.

Schematic presentation of typical evaporation and condensation behaviors of simple molecules (a) and n-dodecane chains (b).

Image of FIG. 10.
FIG. 10.

Typical trajectories of the centers of mass of n-dodecane molecules during spontaneous evaporation (a), reflection evaporation (b), spontaneous condensation (c), reflection condensation (d), and trapping-desorption evaporation/condensation (e) [see Fig. 9(b) for an explanation of the meaning of these terms].

Tables

Generic image for table
Table I.

Rescaled physical parameters used in the MD simulations.

Generic image for table
Table II.

Fractions of various condensation behaviors at T l = 500 K. The values in parentheses in , , and columns are the fractions of mass flux of spontaneous, trapping-desorption, and reflection condensations, respectively.

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/content/aip/journal/jcp/134/16/10.1063/1.3579457
2011-04-28
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Molecular dynamics study on evaporation and condensation of n-dodecane at liquid–vapor phase equilibria
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/16/10.1063/1.3579457
10.1063/1.3579457
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