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