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Elastic properties of the rectangular crystalline phase of planar hard cyclic pentamers

100%

Tretiakov K. V. , Wojciechowski K. W.

tom Vol. 5, No 3

331-340

Structural and elastic properties of the densest known solid phase of two-dimensional (2D) system of hard cyclic pentamers (each pentamer is composed of five discs which centres are placed at vertices of a perfect pentagon of sides equal to the disc diameter, delta) are studied by Monte Carlo simulations. The present study confirms that at high densities the pentamers form a 2D solid structure of rectangular lattice with two pentamers (which librate, without rotation, around their mean orientations) in the unit cell. Elastic constants calculated for this structure show that, in contrast to densely packed 2D hard cyclic heptamers (composed of seven discs of centres forming a perfect heptagon of sides equal to the disc diameter delta), the pentamers do not exhibit anomalous Poisson's ratios.

Determination of thermal conductivity coefficient by Green-Kubo formula using the minimum image method

80%

Hyżorek K. , Ciesielczyk K. , Tretiakov K. V.

tom Vol. 25, No. 2

99--103

The thermal conductivity coefficients of solid argon have been evaluated by equilibrium molecular dynamic simulations. A Lennard-Jones interatomic potential has been used to model the interactions between argon atoms. In simulations and calculations of the thermal conductivity by the Green-Kubo formula, the long-range interactions between atoms have been taken into account using the minimum image method (MIM). The study shows that there are no significant differences between the values of the thermal conductivity obtained by method using MIM and those coming from traditional Green-Kubo approach. Both experimental data and results of molecular dynamics simulations are also in agreement with the Klemens-Callaway model for the thermal conductivity based on the three-phonon Umklapp scattering.