Gaussian approximation and Brownian dynamics simulations for Rouse chains with hydrodynamic interaction undergoing simple shear flow

Zylka, Waldemar

doi:10.1063/1.460591

Cited by 51 publications

(49 citation statements)

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This is consistent with analytical calculations [80,88,93], various computer simulations [9,38,40,59,93,94], and experiments [2,3] for dilute solutions. Similar to the viscosity, the decrease is related to the finite polymer extensibility.…”

Section: B Normal Stress Coefficientsupporting

confidence: 76%

Semidilute Polymer Solutions at Equilibrium and under Shear Flow

et al. 2010

View full text Add to dashboard Cite

The properties of semidilute polymer solutions are investigated at equilibrium and under shear flow by mesoscale simulations, which combine molecular dynamics simulations and the multiparticle collision dynamics approach. In semidilute solution, intermolecular hydrodynamic and excluded volume interactions become increasingly important due to the presence of polymer overlap. At equilibrium, the dependence of the radius of gyration, the structure factor, and the zero-shear viscosity on the polymer concentration is determined and found to be in good agreement with scaling predictions. In shear flow, the polymer alignment and deformation are calculated as a function of concentration. Shear thinning, which is related to flow alignment and finite polymer extensibility, is characterized by the shear viscosity and the normal stress coefficients

show abstract

Section: B Normal Stress Coefficientsupporting

confidence: 76%

Semidilute Polymer Solutions at Equilibrium and under Shear Flow

et al. 2010

View full text Add to dashboard Cite

show abstract

“…(10), the closed set of ordinary differential equations for the second moments σ ij . Predictions obtained with this approximation in steady shear flows are in qualitative agreement with Brownian dynamics simulations and experimental observations [4,13].…”

Section: Consistent Averagingsupporting

confidence: 72%

Fast and accurate closure approximations for bead-spring models of dilute polymer solutions

Prabhakar

Prakash²

2005

ANZIAMJ

View full text Add to dashboard Cite

Dilute polymer solutions, besides being widely used in the chemical industry, are used to understand the physical processes that govern the dynamics of isolated macromolecules in solution. Several recent studies used Brownian dynamics simulations of mesoscale bead-spring chain models to demonstrate that the finite extensibility of polymer chains and the existence of fluctuating hydrodynamic interactions between different parts of the chains play a key role in determining the behaviour of polymer solutions in strong flows. Three closure approximations which incorporate these phenomena are presented which offer considerable gains in computational efficiency. The predictions of these approximate models are in good agreement with the results of simulations in strong extensional flows. *

show abstract

“…Over the past decade, considerable progress has been made by incorporating the effect of fluctuating hydrodynamic interaction into the Rouse model. [2][3][4][5][6] These models are able to predict the molecular weight dependence of the material functions accurately. They also predict a nonzero second normal stress difference, and shear rate dependent viscometric functions.…”

Section: Introductionmentioning

confidence: 99%

“…The Gaussian approximation has already been shown to be excellent for the treatment of hydrodynamic interaction effects. 4 If it also proves to be accurate for the treatment of excluded volume effects, then it would be extremely useful for describing the combined effects of hydrodynamic interaction and excluded volume. It should be noted that, in principle, the development of such an approximation does not pose any fundamental problems.…”

Section: Introductionmentioning

confidence: 99%

Rouse Chains with Excluded Volume Interactions: Linear Viscoelasticity

Prakash

2001

Macromolecules

View full text Add to dashboard Cite

Linear viscoelastic properties for a dilute polymer solution are predicted by modeling the solution as a suspension of non-interacting bead-spring chains. The present model, unlike the Rouse model, can describe the solution's rheological behavior even when the solvent quality is good, since excluded volume effects are explicitly taken into account through a narrow Gaussian repulsive potential between pairs of beads in a bead-spring chain. The use of the narrow Gaussian potential, which tends to the more commonly used δ-function repulsive potential in the limit of a width parameter d going to zero, enables the performance of Brownian dynamics simulations. The simulations results, which describe the exact behavior of the model, indicate that for chains of arbitrary but finite length, a δ-function potential leads to equilibrium and zero shear rate properties which are identical to the predictions of the Rouse model. On the other hand, a non-zero value of d gives rise to a prediction of swelling at equilibrium, and an increase in zero shear rate properties relative to their Rouse model values. The use of a δ-function potential appears to be justified in the limit of infinite chain length. The exact simulation results are compared with those obtained with an approximate solution which is based on the assumption that the non-equilibrium configurational distribution function is Gaussian. The Gaussian approximation is shown to be exact to first order in the strength of excluded volume interaction, and is found to be accurate above a threshold value of d, for given values of chain length and strength of excluded volume interaction.

show abstract

Gaussian approximation and Brownian dynamics simulations for Rouse chains with hydrodynamic interaction undergoing simple shear flow

Cited by 51 publications

References 34 publications

Semidilute Polymer Solutions at Equilibrium and under Shear Flow

Semidilute Polymer Solutions at Equilibrium and under Shear Flow

Fast and accurate closure approximations for bead-spring models of dilute polymer solutions

Rouse Chains with Excluded Volume Interactions: Linear Viscoelasticity

Contact Info

Product

Resources

About