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Anisotropic heat transport in nanoconfined polyamide-6,6 oligomers: Atomistic reverse nonequilibrium molecular dynamics simulation
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10.1063/1.3692297
/content/aip/journal/jcp/136/10/10.1063/1.3692297
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/10/10.1063/1.3692297

Figures

Image of FIG. 1.
FIG. 1.

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

Image of FIG. 2.
FIG. 2.

Snapshot of a simulation box with polyamide-6,6 oligomers confined between graphene surfaces. The arrows indicate the imposed (unphysical) and the physical heat fluxes, in the parallel direction, between hot and cold slabs.

Image of FIG. 3.
FIG. 3.

Local density profiles for systems S1–S6 at T = 400 K and P = 101.3 kPa.20 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.20

Image of FIG. 5.
FIG. 5.

Linear temperature profiles for heat flow in polyamide-6,6 in the parallel direction for 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. The exchange periods for systems S1–S6 are 700 fs, 500 fs, 500 fs, 200 fs, 150 fs, and 150 fs, respectively.

Image of FIG. 6.
FIG. 6.

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

Image of FIG. 7.
FIG. 7.

The calculated parallel and perpendicular coefficients of thermal conductivity of polyamide-6,6 as a function of pore width. The dashed line indicates the coefficient of thermal conductivity for the bulk sample.

Image of FIG. 8.
FIG. 8.

The anisotropy in thermal conductivity of polyamide-6,6 as a function of intersurface separation.

Image of FIG. 9.
FIG. 9.

Parallel (full curve) and perpendicular (dashed curve) components of the normalized mean-square radius of gyration for polyamide-6,6.

Tables

Generic image for table
Table I.

Description of systems simulated in this work.a

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/content/aip/journal/jcp/136/10/10.1063/1.3692297
2012-03-09
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Anisotropic heat transport in nanoconfined polyamide-6,6 oligomers: Atomistic reverse nonequilibrium molecular dynamics simulation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/10/10.1063/1.3692297
10.1063/1.3692297
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