VISCOELASTIC PROPERTIES OF SIMPLE FLEXIBLE AND SEMIRIGID MODELS FROM BROWNIAN DYNAMICS SIMULATION

A Brownian dynamics simulation procedure to obtain the frequency dependence of the complex solution viscosity of macromolecular models is presented. From simulated trajectories, data for the time-autocorrelation function of a component of the momentum-flux tensor are obtained. After the simulated data are fitted to a mono- or multiexponential function, the frequency-dependent viscosity is obtained according to the Green-Kubo formula. The results of this procedure are checked against theoretical prediction for four different models: the quasirigid dumbbell, the Gaussian dumbbell, the semiflexible trumbbell, and Gaussian chains. © 1990, American Chemical Society. All rights reserved.