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Reverse nonequilibrium molecular dynamics simulation of thermal conductivity in nanoconfined polyamide-6,6
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10.1063/1.3623471
/content/aip/journal/jcp/135/6/10.1063/1.3623471
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/6/10.1063/1.3623471

Figures

Image of FIG. 1.
FIG. 1.

Chemical structure of a PA-6,6 oligomer studied in this work.

Image of FIG. 2.
FIG. 2.

Snapshot of a simulation box with PA-6,6 oligomers confined between graphene surfaces. The arrows indicate the imposed (unphysical) and the physical heat fluxes between hot (red) and cold (blue) surfaces.

Image of FIG. 3.
FIG. 3.

Local density profiles for systems S1-S6 at T = 400 K and P = 101.3 kPa. The number of oligomers, surface areas, and average surface separations are given in Table I.

Image of FIG. 4.
FIG. 4.

Calculated average solvation force as a function of average surface separation at T = 400 K and P = 101.3 kPa.

Image of FIG. 5.
FIG. 5.

Linear temperature profiles for heat flow in systems S1-S6. The average temperature of the whole system (polymer+surfaces) is 400 K and P = 101.3 kPa. The lines indicate the best linear fit through the points. Except for system S1, for which the exchange period is 100 ns, for rest of the systems the exchange period is 300 ns.

Image of FIG. 6.
FIG. 6.

Linear temperature profiles for heat transfer in system S1 at different exchange periods, shown in the figure.

Image of FIG. 7.
FIG. 7.

The same as Fig. 5, but for the bulk PA-6,6 sample. The exchange period is 300 fs.

Image of FIG. 8.
FIG. 8.

Temperature drop between the surfaces and polymer in confinement for systems S1 (top panel) and S5 (bottom panel). The exchange periods are shown in the figure. The solid lines indicate the best linear fit through the individual temperature points in the pore and the dashed lines connect the temperature of the surface to that of the polymer slab in its vicinity.

Image of FIG. 9.
FIG. 9.

The Kapitza length, l K , for systems S1-S6 at an exchange period of 300 ns as a function of average surface separation.

Image of FIG. 10.
FIG. 10.

The calculated coefficients of thermal conductivity as a function of pore width. The dashed line indicates the coefficient of thermal conductivity for the bulk sample.

Tables

Generic image for table
Table I.

Description of systems simulated in this work.a

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/content/aip/journal/jcp/135/6/10.1063/1.3623471
2011-08-10
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Reverse nonequilibrium molecular dynamics simulation of thermal conductivity in nanoconfined polyamide-6,6
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/6/10.1063/1.3623471
10.1063/1.3623471
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