Cole-Davidson dynamics of simple chain models.
Rotational relaxation functions of the end-to-end vector of short, freely jointed and freely rotating chains were determined from molecular dynamics simulations. The associated response functions were obtained from the one-sided Fourier transform of the relaxation functions. The Cole-Davidson function was used to fit the response functions with extensive use being made of Cole-Cole plots in the fitting procedure. For the systems studied, the Cole-Davidson function provided remarkably accurate fits [as compared to the transform of the Kohlrausch-Williams-Watts (KWW) function]. The only appreciable deviations from the simulation results were in the high frequency limit and were due to ballistic or free rotation effects. The accuracy of the Cole-Davidson function appears to be the result of the transition in the time domain from stretched exponential behavior at intermediate time to single exponential behavior at long time. Such a transition can be explained in terms of a distribution of relaxation times with a well-defined longest relaxation time. Since the Cole-Davidson distribution has a sharp cutoff in relaxation time (while the KWW function does not), it makes sense that the Cole-Davidson would provide a better frequency-domain description of the associated response function than the KWW function does.
- Research Organization:
- Sandia National Laboratories
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC04-94AL85000
- OSTI ID:
- 951537
- Report Number(s):
- SAND2008-6744J
- Journal Information:
- Proposed for publication in the Journal of Chemical Physics., Journal Name: Proposed for publication in the Journal of Chemical Physics.
- Country of Publication:
- United States
- Language:
- English
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