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Anisotropy of the thermal conductivity in a crystalline polymer: Reverse nonequilibrium molecular dynamics simulation of the phase of syndiotactic polystyrene
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10.1063/1.3103890
/content/aip/journal/jcp/130/13/10.1063/1.3103890
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/13/10.1063/1.3103890

Figures

Image of FIG. 1.
FIG. 1.

The modification of sPS viewed along the helix axis ( direction).

Image of FIG. 2.
FIG. 2.

Different projections of the basic cell and its division into analysis slabs in the , , and directions, respectively. For the RNEMD simulations, the basic cell has been replicated in the direction of the temperature gradient and heat flow: three times in the and , four times in the direction, respectively.

Image of FIG. 3.
FIG. 3.

Scheme of the different constraint patterns and assignment of semimolecular groups. Constrained bonds are marked by thick solid lines, flexible bonds by thin dashed lines. Semimolecular groups of atoms are encircled.

Image of FIG. 4.
FIG. 4.

Density and temperature profiles of the same system (temperature gradient and heat flux in the direction, time step 0.0005 ps, semimolecular velocity exchange every 0.25 ps, 8 constraint [Fig. 3(b)], the average temperature of the system is 300 K, which for the RNEMD analysis has been divided into different numbers of slabs: (a) 12 slabs, which is commensurate with the 48 monomers/chain in this direction: (b) 20 slabs, which are incommensurate and lead not only to spurious density oscillations, but also to nonlinearity artifacts in the temperature profile.

Image of FIG. 5.
FIG. 5.

Thermal conductivity (Cartesian components) of sPS at 300 K as a function of the density normalized by its equilibrium value at 300 K and 101.3 kPa: (a) form, and (b) compact form.

Tables

Generic image for table
Table I.

Components of the thermal conductivity in the Cartesian directions calculated for a simulation cell with the standard size of this work and with twice the size in the respective direction of thermal gradient.

Generic image for table
Table II.

Components of the thermal conductivity in the Cartesian directions , cell dimensions (nm), and densities for sPS (300 K) and the different constraint patterns (cf. Fig. 3): (a) phase; (b) compact structure.

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/content/aip/journal/jcp/130/13/10.1063/1.3103890
2009-04-02
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Anisotropy of the thermal conductivity in a crystalline polymer: Reverse nonequilibrium molecular dynamics simulation of the δ phase of syndiotactic polystyrene
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/13/10.1063/1.3103890
10.1063/1.3103890
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