Effects of excluded volume and hydrodynamic interactions on the behavior of isolated bead‐rod polymer chains in shearing flow

Dalal, Indranil Saha; Hsieh, Chang-Tai; Albaugh, Alex; Larson, Ronald G.

doi:10.1002/aic.14317

Cited by 17 publications

(47 citation statements)

References 11 publications

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“…In the case of shear flow, theoretical predictions have shown that the finite length of a chain leads to shear thinning [8]. On the other hand, shear thinning can also be caused by other phenomena such as excluded volume and hydrodynamic interactions [70][71][72][73][74][75][76][77][78][79][80][81][82][83][84], that are not related to chain length. These observations clearly suggest that there are both universal and non-universal contributions to shear thinning, and that separating their influence while interpreting experimental measurements can be tricky.…”

Section: Shear Flow 311 Dilute Solutionsmentioning

confidence: 99%

Universal dynamics of dilute and semidilute solutions of flexible linear polymers

Prakash

2019

Current Opinion in Colloid & Interface Science

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Experimental observations and computer simulations have recently revealed universal aspects of polymer solution behaviour that were previously unknown. This progress has been made possible due to developments in experimental methodologies and simulation techniques, and the formulation of scaling arguments that have identified the proper scaling variables with which to achieve data collapse, both for equilibrium and nonequilibrium properties. In this review, these advances in our understanding of universal polymer solution behaviour are discussed, along with a brief overview of prior experimental observations and theoretical predictions in order to provide a context for the discussion. Properties for which the existence of universality is still unclear, and those for which it has not yet been verified theoretically are highlighted, and theoretical predictions of universal behaviour that require experimental validation are pointed out.

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Section: Shear Flow 311 Dilute Solutionsmentioning

confidence: 99%

Universal dynamics of dilute and semidilute solutions of flexible linear polymers

Prakash

2019

Current Opinion in Colloid & Interface Science

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“…19 Prakash et al found that the EV interaction can suppress the orientation of the polymers along the flow direction. 23,24 For ring polymers, the close topology results in higher monomer density, and EV interaction shows a stronger impact. 23,24 For ring polymers, the close topology results in higher monomer density, and EV interaction shows a stronger impact.…”

Section: Introductionmentioning

confidence: 99%

“…20 Furthermore, Larson et al found that the scaling exponent of tumbling (TB) frequency against the Peclet number of linear polymers is 2/3 in the presence of HI, unaffected by the EV interaction. [22][23][24][25][26] According to recent studies, the ring polymer has one more tank-treading (TT) motion over the common TB motion of the linear polymer to relax the strain from shear flow. [22][23][24][25][26] According to recent studies, the ring polymer has one more tank-treading (TT) motion over the common TB motion of the linear polymer to relax the strain from shear flow.…”

Section: Introductionmentioning

confidence: 99%

Effects of excluded volume and hydrodynamic interaction on the deformation, orientation and motion of ring polymers in shear flow

et al. 2015

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A ring polymer is a classical model to explore the behaviors of biomacromolecules. Compared with its linear counterpart in shear flow, the ring polymer should be more sensitive to excluded volume and hydrodynamic interaction attributed to the absence of chain ends. We carried out multiparticle collision dynamics combined with molecular dynamics simulation to study the effects of excluded volume and hydrodynamic interaction on the behaviors of ring polymers in shear flow. The results show that in the absence of the strong excluded volume interaction, the ring polymer prefers a two-strand linear conformation with high deformation and orientation in the flow-gradient plane, and the tank-treading motion is nearly negligible. Ring polymers without excluded volume show no significant difference from linear polymers in the scaling exponents for the deformation, orientation and tumbling motion. We also observed that the hydrodynamic interaction could efficiently slow down the relaxation of ring polymers while the scaling exponents against the Weissenberg number have rarely been affected.

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“…DPD simulations were performed earlier for polymer solutions using bead-spring models 14 . However, recent BD simulations 15,16 have shown significant differences between the predictions of bead-spring and bead-rod models for an imposed flow field, even at the steady state. Thus, it becomes imperative to study the corresponding behaviour of bead-rod chains, where the solvent molecules are treated explicitly, as in DPD simulations.…”

Section: Introductionmentioning

confidence: 99%

“…Secondly, all EV interactions in conventional DPD is handled via soft potentials. In earlier BD simulations 16 , those were modeled by Lennard-Jones potentials, which diverges sharply at short distances. THus, it becomes imperative to check whether all scaling laws of polymer dynamics are reproduced by conventional DPD simulations.…”

Section: Introductionmentioning

confidence: 99%

Dissipative particle dynamics simulations of a single isolated polymer chain in a dilute solution

Kumar¹,

Harishyam²,

Dalal³

2019

Preprint

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In this study, we investigate the suitability of dissipative particle dynamics (DPD) simulations to predict the dynamics of polymer chains in dilute polymer solutions, where the chain is represented by a set of beads connected by almost inextensible springs. In terms of behaviour, these springs closely mimic rods that serve as representations of Kuhn steps. We find that the predictions depend on the value of the repulsive parameter for bead-bead pairwise interactions used in the DPD simulations (a ij ). For all systems, the chain sizes and the relaxation time spectrum are analyzed. For a ij = 0, theta solvent behaviour is obtained for the chain size, whereas the dynamics at equilibrium agrees well with the predictions of the Zimm model. For higher values of a ij , the static properties of the chain show good solvent behaviour.However, the scaling laws for the chain dynamics at equilibrium show wide variations, with consistent results obtained only at an intermediate value of a ij = 25. At higher values of the repulsive parameter (a ij ≥ 25), our simulations are also able to predict the abrupt cut-off in the relaxation spectrum, which has been observed earlier in experiments of dilute solutions. The cut-off reached an extent that, for chain lengths of 10 Kuhn steps, the spectrum consists of a single time scale. This agrees remarkably well with earlier experiments and MD simulations. To verify further, we also studied the chain dynamics in shear flow using DPD simulations. Specifically, we analysed the variation of the chain stretch and end-over-end tumbling with shear rates. Overall, the trends obtained from DPD simulations agree well with those observed in earlier BD simulations.

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Effects of excluded volume and hydrodynamic interactions on the behavior of isolated bead‐rod polymer chains in shearing flow

Cited by 17 publications

References 11 publications

Universal dynamics of dilute and semidilute solutions of flexible linear polymers

Universal dynamics of dilute and semidilute solutions of flexible linear polymers

Effects of excluded volume and hydrodynamic interaction on the deformation, orientation and motion of ring polymers in shear flow

Dissipative particle dynamics simulations of a single isolated polymer chain in a dilute solution

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