Effect of molecular topology on the transport properties of dendrimers in dilute solution at Theta temperature: a Brownian dynamics study

The Journal of Chemical Physics
Jaroslaw T Bosko, J Ravi Prakash

Abstract

Structure and transport properties of dendrimers in dilute solution are studied with the aid of Brownian dynamics simulations. To investigate the effect of molecular topology on the properties, linear chain, star, and dendrimer molecules of comparable molecular weights are studied. A bead-spring chain model with finitely extensible springs and fluctuating hydrodynamic interactions is used to represent polymer molecules under Theta conditions. Structural properties as well as the diffusivity and zero-shear-rate intrinsic viscosity of polymers with varied degrees of branching are analyzed. Results for the free-draining case are compared to and found in very good agreement with the Rouse model predictions. Translational diffusivity is evaluated and the difference between the short-time and long-time behavior due to dynamic correlations is observed. Incorporation of hydrodynamic interactions is found to be sufficient to reproduce the maximum in the intrinsic viscosity versus molecular weight observed experimentally for dendrimers. Results of the nonequilibrium Brownian dynamics simulations of dendrimers and linear chain polymers subjected to a planar shear flow in a wide range of strain rates are also reported. The flow-induced mol...Continue Reading

References

Jul 23, 2004·The Journal of Chemical Physics·G Giupponi, D M A Buzza
Oct 29, 2005·The Journal of Chemical Physics·Juan J FreireAna M Rubio

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Citations

May 30, 2009·Journal of the American Chemical Society·Gustavo Del Río EcheniqueJosé García de la Torre
May 20, 2014·The Journal of Physical Chemistry. B·Ashok K Das, Pai-Yi Hsiao
Jun 25, 2020·Polymers·Fabio Ganazzoli, Giuseppina Raffaini
Nov 2, 2012·Chemical Society Reviews·Wen-de Tian, Yu-qiang Ma

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