Thursday, November 8, 2007 - 1:30 PM
592d

Molecule Relaxation And Viscosity In Model Asphalt Mixture Systems

Liqun Zhang and Michael L. Greenfield. University of Rhode Island, Dept. of Chemical Engineering, 205 Crawford Hall, Kingston, RI 02881

Mixtures resembling asphalts were studied using equilibrium molecular dynamics in order to understand the contributions of individual molecules to overall viscosity. Model asphalts were devised based on solubility and polarity, using one or more compounds to represent each of the four typical classifications of molecules found in real asphalts (asphaltene, polar aromatic, naphthene aromatic, saturate). Relaxation dynamics were assembled using rotational correlation functions of aromatic ring normal vectors and end-to-end vectors. Typical relaxation behavior was estimated using modified KWW fits of the simulation results. A Vogel-Fulcher temperature dependence of the relaxation time was observed, and mixture viscosity over a range of temperatures was then estimated using a high-temperature direct calculation (via the Green-Kubo method) and the Debye-Stokes-Eistein relationship. The same methods were applied to both unmodified and polymer modified model asphalt mixtures. Viscosity results at room temperature agreed reasonably with literature values. The mechanism of how polymer chains modify asphalt viscosity was also analyzed. The long-term results can supply guidance for desiging new functional polymers for use in road pavements.