Journal of Physical Chemistry A, Vol.101, No.40, 7324-7329, 1997
MD simulation of the alpha dielectric relaxation of 2-chlorocyclohexyl isobutyrate
The temperature dependence of the real epsilon' and loss epsilon'' components of the complex dielectric permittivity epsilon* of 2-chlorcyclohexyl isobutyrate, obtained in nonisothermal conditions at several frequencies, is reported. The calorimetric glass-liquid transition of the compound is -89 degrees C. The alpha relaxation in the frequency domain was obtained at the temperatures sf interest, indirectly from these isochrones, and directly from measurements carried our. In isothermal conditions. The exponent of the stretch KWW function that describes the relaxation is significantly lower in the former case (approximate to 0.40) than in the latter(approximate to 0.58). The MD trajectory of the rotational angle chi(1) defined as the rotation over the ClC-CO bond of the cyclohexane ring, does not show chair-to-inverse-chair conformation transitions at 300 K within a reasonable computing time, high temperatures being necessary to detect them, The time dependent dipolar autocorrelation coefficient, phi(t), was obtained from the trajectories of the dipole moment at 300 and 750 K. The autocorrelation function obtained at 300 IC predicts an a relaxation that is rather narrow in comparison with that determined with the autocorrelation coefficient evaluated at 750 It, The experimental values of the components of the complex dielectric permittivity are in good agreement with those calculated using the autocorrelation function evaluated at 750 K.