Brownian Dynamics simulation of reversible polymeric networks

Brûlé, B; Hoogerbrugge, P. J.

doi:10.1016/0377-0257(95)01378-4

Cited by 47 publications

(67 citation statements)

References 22 publications

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“…We also need to specify the exact forms of L(Q,t) (i.e., the probability rate of creation of the bridging chains of length Q A and M(Q,t) (i.e., the probability rate of destruction of the bridging chains). Although the above set of equations can be converted to the equivalent stochastic differential equation and then solved directly using techniques such as Brownian dynamics, 38,43 we seek to develop a simple closedform model by making suitable approximations without losing too much of the essential physics. Hence, we replace Q by the…”

Section: Constitutive Equationmentioning

confidence: 99%

“…Ahn and Osaki 37 introduced phenomenological expressions for the microscopic creation and destruction rates in terms of the effective macroscopic strain γ ) (τ 11 -τ 22 )/2τ 12 and enumerated 16 different rheological scenarios. Van den Brule and Hoogerbrugge 38 found from Brownian dynamics simulations that the probability of reattachment increases linearly with the length of chain. As a result of this mechanism, the fraction of long chain segments present in the network can increase with imposed flow, and this can explain the shear thickening observed experimentally.…”

Section: Constitutive Equationmentioning

confidence: 99%

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Rheology and Dynamics of Associative Polymers in Shear and Extension: Theory and Experiments

2006

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We investigate the steady and transient shear and extensional rheological properties of a series of model hydrophobically modified ethoxylate-urethane (HEUR) polymers with varying degrees of hydrophobicity. A new nonlinear two-species network model for these telechelic polymers is described which incorporates appropriate molecular mechanisms for the creation and destruction of elastically active chains. Like other recent models we incorporate the contributions of both the bridging chains (those between micelles) and the dangling chains to the final stress tensor. This gives rise to two distinct relaxation time scales: a short Rouse time for the relaxing chains and a longer network time scale that depends on the aggregation number and strength of the micellar junctions. The evolution equations for the fraction of elastically active chains and for the conformation tensors of each species are solved to obtain the total stress arising from imposed deformations. The model contains a single adjustable nonlinear parameter and incorporates the nonlinear chain extension, the shear-induced enhancement of associations, and the stretch-induced dissociation of hydrophobic chains. In contrast to earlier closed-form models, we are able to obtain quantitative agreement between experimental measurements and the model predictions for three different series of telechelic polymers over a range of concentrations. The scaling of both the zero shear viscosity and the effective network relaxation time shows good agreement with those measured in experiments. The model also quantitatively captures both the shear thickening and subsequent shear thinning observed in the rheology at high deformation rates and predicts transient extensional stress growth curves in close agreement with those measured using a filament stretching rheometer.

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Section: Constitutive Equationmentioning

confidence: 99%

Section: Constitutive Equationmentioning

confidence: 99%

Rheology and Dynamics of Associative Polymers in Shear and Extension: Theory and Experiments

2006

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“…The proposed mechanisms to account for the shear thickening are: (1) flow-induced loop-to-bridge transition [2][3][4][5], (2) cooperative effect of non-Gaussian chain stretching [6], and (3) network reorganization [7]. The three mechanisms may coexist, and their relative importance depends on the polymer molecular weight, concentration, and hydrophobe size.…”

Section: Introductionmentioning

confidence: 99%

Nonlinear rheology of aqueous solutions of hydrophobically modified hydroxyethyl cellulose with nonionic surfactant

Zhao

Chen

2007

Journal of Colloid and Interface Science

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“…The results of BD simulation of van den Brule and Hoogerbrugge 15) suggest that the association probability increases proportionally with the increase in dumbbell length. For FENE dumbbell, Cifre et al 12) proposed the following association probability:…”

Section: Governing Equationsmentioning

confidence: 98%

Prediction of Rheological Properties of Associative Polymeric Fluids Using a Reversible Network with Non-Interacting FENE Dumbbell Model

Sunarso

Yamamoto

2007

J. Soc. Rheol., Jpn

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In our previous work, we have improved the reversible network model proposed by Cifre and co-workers, and performed a Brownian dynamics simulation to investigate the capability of the model in predicting the shear and elongational properties of non-associative polymeric fluids. In the present work, the capability of the improved model in predicting the rheological properties of associative polymeric fluids is presented. Similar to that for non-associative polymers, substitution of Hookean connection force with FENE connection force is required for better prediction in shear and elogational properties of associative polymer. In shear flow, the model with FENE connection force predicts shear thickening in the shear viscosity, and the peak of the shear thickening depends strongly on the maximum extension parameter. The responses in the first normal stress difference show that the model is able to predict relatively fast growth at low shear rates and relatively slow growth at high shear rates. In the elongational flow, the model is able to predict elongational viscosity with strain thickening at low strain rate followed by strain thinning or constant viscosity at moderate and high strain rates depending on various model parameters.

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Brownian Dynamics simulation of reversible polymeric networks

Cited by 47 publications

References 22 publications

Rheology and Dynamics of Associative Polymers in Shear and Extension: Theory and Experiments

Rheology and Dynamics of Associative Polymers in Shear and Extension: Theory and Experiments

Nonlinear rheology of aqueous solutions of hydrophobically modified hydroxyethyl cellulose with nonionic surfactant

Prediction of Rheological Properties of Associative Polymeric Fluids Using a Reversible Network with Non-Interacting FENE Dumbbell Model

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