Internal structure of dendrimers in the melt under shear: a molecular dynamics study.
The molecular structure of fluids composed of dendrimers of different generations is studied using nonequilibrium molecular dynamics (NEMD). NEMD results for dendrimer melts undergoing planar Couette flow are reported and analyzed with particular attention paid to the shear-induced changes in the internal structure of dendrimers. The radii of gyration, pair distribution functions and the fractal dimensionality of the dendrimers are determined at different strain rates. The location of the terminal groups is analyzed and found to be uniformly distributed throughout the space occupied by the molecules. The fractal dimension as a function of strain rate displays crossover behavior analogous to the Newtonian/non-Newtonian transition of shear viscosity.
Bosko
Jaroslaw T
JT
Centre for Molecular Simulation, Swinburne University of Technology, Hawthorn, Victoria 3122, Australia.
Todd
B D
BD
Sadus
Richard J
RJ