Dynamics of the rotational degrees of freedom in a supercooled liquid of diatomic molecules

Details Dynamics of the rotational degrees of freedom in a supercooled liquid of diatomic molecules Dynamics of the rotational degrees of freedom in a supercooled liquid of diatomic molecules

1997-04-19

arxiv.org/abs/cond-mat/9704166v1

Phys. Rev. E 56, 5450 (1997)

Physics

Condensed Matter

Statistical Mechanics

17 pages of RevTex, 12 figures

Scientific paper

10.1103/PhysRevE.56.5450

Using molecular dynamics computer simulations, we investigate the dynamics of the rotational degrees of freedom in a supercooled system composed of rigid, diatomic molecules. The interaction between the molecules is given by the sum of interaction-site potentials of the Lennard-Jones type. In agreement with mode-coupling theory (MCT), we find that the relaxation times of the orientational time correlation functions C_1^(s), C_2^(s) and C_1 show at low temperatures a power-law with the same critical temperature T_c, and which is also identical to the critical temperature for the translational degrees of freedom. In contrast to MCT we find, however, that for these correlators the time-temperature superposition principle does not hold well and that also the critical exponent gamma depends on the correlator. We also study the temperature dependence of the rotational diffusion constant D_r and demonstrate that at high temperatures D_r is proportional to the translational diffusion constant D and that when the system starts to become supercooled the former shows an Arrhenius behavior whereas the latter exhibits a power-law dependence. We discuss the origin for the difference in the temperature dependence of D (or the relaxation times of C_l^(s) and D_r. Finally we present results which show that at low temperatures 180 degree flips of the molecule are an important component of the relaxation dynamics for the orientational degrees of freedom.

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