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Computing the Soret coefficient in aqueous mixtures using boundary driven nonequilibrium molecular dynamics
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10.1063/1.1863872
/content/aip/journal/jcp/122/11/10.1063/1.1863872
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/11/10.1063/1.1863872

Figures

Image of FIG. 1.
FIG. 1.

Temperature profile (upper) and water concentration profile (bottom) along half of the simulation box for the water-methanol (average ) system at . Lines are obtained from a linear regression on the simulated data.

Image of FIG. 2.
FIG. 2.

Time evolution of the heat flux density [defined in Eq. (9)] in the system water-methanol (average ) system at . Inner plot shows the initial transient period, characterized by fluctuations in the heat flux density. Time origin corresponds to the beginning of the application of the PeX algorithm. The steady state of is reached after .

Image of FIG. 3.
FIG. 3.

Comparison of the thermal diffusion factor for the water-methanol mixture vs composition at and (●) with the experimental data of Tichacek et al. (Ref. 5) (◻).

Image of FIG. 4.
FIG. 4.

Comparison of the thermal diffusion factor for the water-ethanol mixture vs composition at and (●) with the experimental data of Bou-Ali (Ref. 61) (◻), Kolodner (Ref. 9) (◁), and Zhang (Ref. 62) (▵).

Image of FIG. 5.
FIG. 5.

Prediction of the thermal diffusion factor for the water-DMSO mixture vs composition at and .

Image of FIG. 6.
FIG. 6.

Prediction of the thermal diffusion factor for the water-acetone mixture vs composition at and .

Tables

Generic image for table
Table I.

Potential parameters of the models used in this work. For more details about the models see Refs. 44, 45, 53, 54, and 58.

Generic image for table
Table II.

Simulated thermodynamic states. All data at and except for water-methanol system at and . Experimental densities were taken from the following references: water-methanol (Ref. 64), water-ethanol (Ref. 61), water-DMSO (Ref. 65), water-acetone (Ref. 66). Thermal diffusion factor is a dimensionless quantity.

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/content/aip/journal/jcp/122/11/10.1063/1.1863872
2005-03-16
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Computing the Soret coefficient in aqueous mixtures using boundary driven nonequilibrium molecular dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/11/10.1063/1.1863872
10.1063/1.1863872
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