Abstract:Using solid C 2 H 6 and C 2 F 6 as an example, the one-axis molecular rotation effect on thermal conductivity has been considered in orientationally-ordered (OO) and orientationally-disordered (OD) phases of simple molecular crystals. The influence of molecular rotation on the heat transfer processes has been studied by a modified method of reduced coordinates, which permitted separating phonon-phonon and phononrotation contributions to the total thermal resistance. Molecular crystals possess a number of peculiarities, which can significantly influence the dynamics of the crystalline lattice. In molecular crystals, along with translation oscillations of molecules, it is necessary to consider the orientational movement of molecules as a whole, intramolecular rotation of molecular segments, and intramolecular oscillations. The requirement to take account of each additional kind (as compared with that in atomic crystal) of heat motion is a significant constraint on the construction of theoretical models. At the same time, by choosing corresponding experimental materials, we can exclude one or other type of heat motion from consider- * E-mail: Pursky_O@ukr.net (Corresponding author) † E-mail: Konstantinov@ilt.kharkov.ua ation. For example, intramolecular rotation of molecular segments in simple molecular crystals (SMC) can be disregarded owing to the simplicity of the molecular structure. In most cases the energy of intramolecular coupling in SMC considerably exceeds the energy of intermolecular interactions. Respectively, intermolecular oscillations give no significant contribution, as a rule, to the dynamics of SMC up to the melting point of the material. Thus, while considering the heat motion in SMC, we may restrict ourselves to the account of translation oscillations at sites of the crystal lattice and the orientational motion of molecules as a whole. Specific features of the dynamics of translational and orientational subsystem of crystals affect their thermodynamic properties and must manifest themselves in one way or another in the processes of relaxation. This is related, first of all, to the coupling (known as translation-rotation coupling) between translation dis-257
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