Rod-like colloids and polymers in shear flow: a multi-particle-collision dynamics study

The effect of the hydrodynamic interaction on the dynamics of flexible and rod-like polymers in solution is investigated. The solvent is simulated by the multi-particle-collision dynamics (MPCD) algorithm, a mesoscale simulation technique. The dynamics of the solvent is studied and the self-diffusio...

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Published inJournal of physics. Condensed matter Vol. 16; no. 38; pp. S3941 - S3954
Main Authors Winkler, R G, Mussawisade, K, Ripoll, M, Gompper, G
Format Journal Article Conference Proceeding
LanguageEnglish
Published Bristol IOP Publishing 29.09.2004
Institute of Physics
Subjects
Exact sciences and technology
Physics
Shear
Mean free path
Colloids
Chain length
Molecular dynamics method
Hydrodynamics
Relaxation time
Symmetry breaking
Mesoscale
Polymer solutions
Diffusion coefficient
Polymers
Self-diffusion
Online AccessGet full text
ISSN0953-8984
1361-648X
DOI10.1088/0953-8984/16/38/012

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Abstract The effect of the hydrodynamic interaction on the dynamics of flexible and rod-like polymers in solution is investigated. The solvent is simulated by the multi-particle-collision dynamics (MPCD) algorithm, a mesoscale simulation technique. The dynamics of the solvent is studied and the self-diffusion coefficient is calculated as a function of the mean free path of a particle. At small mean free paths, the hydrodynamic interaction strongly influences the dynamics of the fluid particles. This solvent model is then coupled to a molecular dynamics simulation algorithm. We obtain excellent agreement between our simulation results for a flexible polymer and the predictions of Zimm theory. The study of the translational diffusion coefficient of rod-like polymers confirms the predicted chain-length dependence. In addition, we study the influence of shear on the structural properties of rod-like polymers. For shear rates exceeding the rotational relaxation time, the rod-like molecule aligns with the shear flow, leading to an orientational symmetry breaking transverse to the flow direction. The comparison of the obtained shear rate dependencies with theoretical predictions exhibits significant deviations. The properties of the orientational tensor and the rotational velocity are discussed in detail as a function of shear rate.
AbstractList The effect of the hydrodynamic interaction on the dynamics of flexible and rod-like polymers in solution is investigated. The solvent is simulated by the multi-particle-collision dynamics (MPCD) algorithm, a mesoscale simulation technique. The dynamics of the solvent is studied and the self-diffusion coefficient is calculated as a function of the mean free path of a particle. At small mean free paths, the hydrodynamic interaction strongly influences the dynamics of the fluid particles. This solvent model is then coupled to a molecular dynamics simulation algorithm. We obtain excellent agreement between our simulation results for a flexible polymer and the predictions of Zimm theory. The study of the translational diffusion coefficient of rod-like polymers confirms the predicted chain-length dependence. In addition, we study the influence of shear on the structural properties of rod-like polymers. For shear rates exceeding the rotational relaxation time, the rod-like molecule aligns with the shear flow, leading to an orientational symmetry breaking transverse to the flow direction. The comparison of the obtained shear rate dependencies with theoretical predictions exhibits significant deviations. The properties of the orientational tensor and the rotational velocity are discussed in detail as a function of shear rate.
Author Winkler, R G
Ripoll, M
Gompper, G
Mussawisade, K
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Issue 38
Keywords Shear
Mean free path
Colloids
Chain length
Molecular dynamics method
Hydrodynamics
Relaxation time
Symmetry breaking
Mesoscale
Polymer solutions
Diffusion coefficient
Polymers
Self-diffusion
Language English
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Snippet The effect of the hydrodynamic interaction on the dynamics of flexible and rod-like polymers in solution is investigated. The solvent is simulated by the...
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SubjectTerms Exact sciences and technology
Physics
Title Rod-like colloids and polymers in shear flow: a multi-particle-collision dynamics study
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