Computer Simulation of a Simple Model for Rotational Moment Fluctuations in an Associating Liquid

Abstract

Abstract With regard to the interpretation of dielectric relaxation spectra of associating liquids such as alcohols, a two state model for the rotational tumbling motion of a dipole is considered: The moment (of constant magnitude) is assumed to undergo stochastic tumbling during a "free" state, alternating with an "associated" state where for a certain residence time the rotational motion can be neglected. One particle autocorrelation functions according to that model are calculated numerically. In any case, they can well be described as sum of (at most) two exponentials. The corresponding parameters are given as function of "association" probability and residence time