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Issue 29, 2017
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Deciphering the dynamics of star molecules in shear flow

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Abstract

This work analyses the rotation of star polymers under shear flow, in melts, and in good solvent dilute solution. The latter is modeled by single molecule Brownian hydrodynamics, while melts are modeled using non-equilibrium molecular dynamics in closed (periodic) boxes and in open boundaries. A Dissipative Particle Dynamics (DPD) thermostat introduces pairwise monomer friction in melts at will, in directions normal and tangent to the monomer–monomer vectors. Although tangential friction is seldom modeled, we show that it is essential to control hydrodynamic effects in melts. We analyze the different sources of molecular angular momentum in solution and melts and distinguish three dynamic regimes as the shear rate [small gamma, Greek, dot above] is increased. These dynamic regimes are related with the disruption of the different relaxation mechanisms of the star in equilibrium. Although strong differences are found between harmonic springs and finitely extensible bonds, above a critical shear rate the star molecule has a “breathing” mode with successive elongations and contractions in the flow direction with frequency Ω. The force balance in the flow direction unveils a relation between Ω and the orientation angle. Using literature results for the tumbling of rings and linear chains, either in melt or in solution, we show that the relation is general. A different “tank-treading” dynamics determines the rotation of monomers around the center of mass of the molecule. We show that the tank-treading frequency does not saturate but keeps increasing with [small gamma, Greek, dot above]. This is at odds with previous studies which erroneously calculated the molecular angular frequency, used as a proxy for tank-treading.

Graphical abstract: Deciphering the dynamics of star molecules in shear flow

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Publication details

The article was received on 21 Feb 2017, accepted on 26 May 2017 and first published on 30 May 2017


Article type: Paper
DOI: 10.1039/C7SM00364A
Citation: Soft Matter, 2017,13, 4971-4987
  • Open access: Creative Commons BY license
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    Deciphering the dynamics of star molecules in shear flow

    J. Sablić, M. Praprotnik and R. Delgado-Buscalioni, Soft Matter, 2017, 13, 4971
    DOI: 10.1039/C7SM00364A

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