Using spring repulsions to model entanglement interactions in Brownian dynamics simulations of bead–spring chains

Holleran, Sean P.; Larson, Ronald G.

doi:10.1007/s00397-007-0189-4

Cited by 20 publications

(25 citation statements)

References 17 publications

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“…the exact MC methods described in Section 2.6.1. The paper is also interesting because of its use of a novel computational model of the chain (developed by the authors and described in a separate publication [160]), where the springs connecting the beads and not the beads themselves are repelled by the obstacles, which ensures that the chain cannot penetrate the obstacle even when the distance between the beads is much larger than the obstacle size. This allows the authors to treat very long chains (longer than 1000 Kuhn lengths).…”

Section: Polymer-obstacle Collisionsmentioning

confidence: 99%

Modeling the separation of macromolecules: A review of current computer simulation methods

et al. 2009

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Theory and numerical simulations play a major role in the development of improved and novel separation methods. In some cases, computer simulations predict counterintuitive effects that must be taken into account in order to properly optimize a device. In other cases, simulations allow the scientist to focus on a subset of important system parameters. Occasionally, simulations even generate entirely new separation ideas! In this article, we review the main simulation methods that are currently being used to model separation techniques of interest to the readers of Electrophoresis. In the first part of the article, we provide a brief description of the numerical models themselves, starting with molecular methods and then moving towards more efficient coarse-grained approaches. In the second part, we briefly examine nine separation problems and some of the methods used to model them. We conclude with a short discussion of some notoriously hard-to-model separation problems and a description of some of the available simulation software packages.

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Section: Polymer-obstacle Collisionsmentioning

confidence: 99%

Modeling the separation of macromolecules: A review of current computer simulation methods

et al. 2009

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“…So far, several methods were proposed to solve this problem (Kumar et al, 15 Holleran et al, 30 Goujon et al 17 ). The crossing test in our simulation method needs to be performed on two moving springs so we use the method proposed by Goujon et al, 17 which calculates α, the angle between the two vectors defined by the distance d ij , at times t and t + δt.…”

Section: Topology Violationsmentioning

confidence: 99%

Linear and non-linear dynamics of entangled linear polymer melts by modified tunable coarse-grained level Dissipative Particle Dynamics

Yamanoi

Pozo

Maia

2011

The Journal of Chemical Physics

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Dissipative particle dynamics (DPD) is a well-known simulation method for soft materials and has been applied to a variety of systems. However, doubts have been cast recently on its adequacy because of upper coarse-graining limitations, which could prevent the method from being applicable to the whole mesoscopic range. This paper proposes a modified coarse-grained level tunable DPD method and demonstrates its performance for linear polymeric systems. The method can reproduce both static and dynamic properties of entangled linear polymer systems well. Linear and non-linear viscoelastic properties were predicted and despite being a mesoscale technique, the code is able to capture the transition from the plateau regime to the terminal zone with decreasing angular frequency, the transition from the Rouse to the entangled regime with increasing molecular weight and the overshoots in both shear stress and normal-stress differences upon start-up of steady shear.

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“…This method is more clearly explained in a recent paper by Holleran and Larson. 26 The test for crossing is well explained in the case of a moving spring in interaction with a fixed post. However, the crossing test used in our simulations needs to apply to two moving springs.…”

Section: B Topology Violationsmentioning

confidence: 99%

Mesoscopic simulation of entanglements using dissipative particle dynamics: Application to polymer brushes

Goujon

Malfreyt

Tildesley

2008

The Journal of Chemical Physics

103

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We use a simple spring-spring repulsion to model entanglements between polymers in dissipative particle dynamics (DPD) simulations. The model is applied to a polymer brushes system to study lubrication. We demonstrate that this method leads to mechanical equilibrium in polymer brushes using the normal DPD time step. The number of bond crossings is calculated to provide a quantitative description of the entanglement. We demonstrate that it is possible to avoid 99% of the bond crossings with the values of spring-spring repulsion that can be used without significantly decreasing the time step. A shear force is applied to the system to study the effect of the decrease in the bond crossings on the structure and rheological properties of the brushes. In particular, we show how the friction coefficient increases with the decrease in the bond crossings of the polymers.

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Using spring repulsions to model entanglement interactions in Brownian dynamics simulations of bead–spring chains

Cited by 20 publications

References 17 publications

Modeling the separation of macromolecules: A review of current computer simulation methods

Modeling the separation of macromolecules: A review of current computer simulation methods

Linear and non-linear dynamics of entangled linear polymer melts by modified tunable coarse-grained level Dissipative Particle Dynamics

Mesoscopic simulation of entanglements using dissipative particle dynamics: Application to polymer brushes

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