Concentration dependence of shear and extensional rheology of polymer solutions: Brownian dynamics simulations

Stoltz, Christopher; Pablo, Juan J. de; Graham, Michael D.

doi:10.1122/1.2167468

Cited by 87 publications

(96 citation statements)

References 51 publications

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“…Until recently, insight into semidilute polymer solution behaviour was largely obtained through approximate analytical and scaling theories [1][2][3][4][5][6][7][8]. However, significant progress in the development of mesoscopic simulation techniques [9][10][11], which allow the exploitation of underlying theories without the need for approximations, has made it possible for the first time to obtain detailed predictions of equilibrium and nonequilibrium properties that can be compared with experimental observations. The successful implementation of mesoscopic simulations has been made possible through the use of algorithms that enable an accurate depiction of the semidilute regime.…”

Section: Introductionmentioning

confidence: 99%

“…As a consequence, hydrodynamic interactions between polymer segments arise naturally through the exchange of momentum between the beads on a chain and solvent molecules. In the third approach [10], which is Brownian dynamics (BD) simulations [20], the solvent degrees of freedom are removed completely, but their effect is taken into account through long-range dynamic correlations in the stochastic displacements of the beads. The very nature of semidilute polymer solutions, particularly the need to use periodic boundary conditions to describe homogeneous polymer solutions in unbounded domains, necessitates the simulation of a large number of particles.…”

Section: Introductionmentioning

confidence: 99%

“…Because of the long-range nature of hydrodynamic interactions, which decay only reciprocally with distance, this sum converges very slowly and only conditionally [28,29]. Inspired by its earlier success in summing electrostatic interaction (which are also long-ranged in nature), the problem of slow convergence has been resolved through the use of the Ewald summation technique [30][31][32][33][34] -both in the context of BD simulations of colloidal suspensions where hydrodynamic interactions between particles with a finite radius must be taken into account [35][36][37][38][39], and in the context of BD simulations of semidilute polymer solutions where the polymer segments are assumed to be point particles [10].…”

Section: Introductionmentioning

confidence: 99%

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Optimization of a Brownian-dynamics algorithm for semidilute polymer solutions

et al. 2012

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Simulating the static and dynamic properties of semidilute polymer solutions with Brownian dynamics (BD) requires the computation of a large system of polymer chains coupled to one another through excluded-volume and hydrodynamic interactions. In the presence of periodic boundary conditions, long-ranged hydrodynamic interactions are frequently summed with the Ewald summation technique. By performing detailed simulations that shed light on the influence of several tuning parameters involved both in the Ewald summation method, and in the efficient treatment of Brownian forces, we develop a BD algorithm in which the computational cost scales as O(N 1.8 ), where N is the number of monomers in the simulation box. We show that Beenakker's original implementation of the Ewald sum, which is only valid for systems without bead overlap, can be modified so that θ-solutions can be simulated by switching off excluded-volume interactions. A comparison of the predictions of the radius of gyration, the end-to-end vector, and the self-diffusion coefficient by BD, at a range of concentrations, with the hybrid Lattice Boltzmann/Molecular Dynamics (LB/MD) method shows excellent agreement between the two methods. In contrast to the situation for dilute solutions, the LB/MD method is shown to be significantly more computationally efficient than the current implementation of BD for simulating semidilute solutions. We argue however that further optimisations should be possible.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Optimization of a Brownian-dynamics algorithm for semidilute polymer solutions

et al. 2012

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“…Experiments [1-5, 9, 58], theoretical studies [11,15], and simulations [14,38,40,41,[59][60][61][62] of individual polymers under shear-flow conditions exhibit large deforma-tions and a strong alignment of the polymers. Moreover, a large overlap is present in a semidilute solution of long polymers.…”

Section: Introductionmentioning

confidence: 99%

Semidilute Polymer Solutions at Equilibrium and under Shear Flow

et al. 2010

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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

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“…[87] Experimentally, chain-chain interactions have been observed below c* through a change in the relaxation time of the polymer solution. [13] For example, the relative relaxation times of various polystyrene solutions are plotted in Figure 10, demonstrating that for concentrations above 0.1c*, the relaxation time increases relative to the theoretical Zimm relaxation time for a truly dilute solution.…”

Section: Defined As the Ratio Of Extensional Viscosity (ηE) To Shear mentioning

confidence: 99%

Polymeric Drift Control Adjuvants for Agricultural Spraying

Lewis

Evans

Malic

et al. 2016

Macro Chemistry & Physics

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---------The movement of a pesticide or herbicide to an off-target site during agricultural spraying can cause injury to wildlife, plants and contamination of surface water. This phenomenon is known as spray drift and can be controlled by spraying during favorable environmental conditions, and by using low drift nozzles and drift control adjuvants (DCAs). Polymeric DCAs are the most common type of DCA and function by increasing the droplet size produced during spraying. There are, however, two main drawbacks of polymeric DCAs; they are prone to mechanical degradation during spraying which reduces their performance and they can produce oversized drops which reduces the efficacy of the spray. In this review, existing DCA technology is reviewed including the mechanism through which they function.This then provides a platform for the discussion of novel polymeric architectures which have currently not been applied in DCA formulations.-2 -

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Concentration dependence of shear and extensional rheology of polymer solutions: Brownian dynamics simulations

Cited by 87 publications

References 51 publications

Optimization of a Brownian-dynamics algorithm for semidilute polymer solutions

Optimization of a Brownian-dynamics algorithm for semidilute polymer solutions

Semidilute Polymer Solutions at Equilibrium and under Shear Flow

Polymeric Drift Control Adjuvants for Agricultural Spraying

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