Reptational dynamics in dissipative particle dynamics simulations of polymer melts

Nikunen, P.; Vattulainen, Ilpo; Karttunen, Mikko

doi:10.1103/physreve.75.036713

Cited by 129 publications

(133 citation statements)

References 51 publications

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“…Earlier studies using dissipative-particle-dynamic (DPD) models did not apply constraints to prevent chain crossing and, as a result, could not be used to study entangled chains. However, Nikunen et al [246] developed a simple and computationally efficient criterion for avoiding chain crossing in DPD simulations, and the new model could capture the reptation behavior of entangled chains. The estimated entanglement length of DPD polymers is found to be consistent with the classical MD simulations [247,248].…”

Section: Blob Model and Uncrossability Of Coarse-grained Chainsmentioning

confidence: 99%

Challenges in Multiscale Modeling of Polymer Dynamics

et al. 2013

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The mechanical and physical properties of polymeric materials originate from the interplay of phenomena at different spatial and temporal scales. As such, it is necessary to adopt multiscale techniques when modeling polymeric materials in order to account for all important mechanisms. Over the past two decades, a number of different multiscale computational techniques have been developed that can be divided into three categories: (i) coarse-graining methods for generic polymers; (ii) systematic coarse-graining methods and (iii) multiple-scale-bridging methods. In this work, we discuss and compare eleven different multiscale computational techniques falling under these categories and assess them critically according to their ability to provide a rigorous link between polymer chemistry and rheological material properties. For each technique, the fundamental ideas and equations are introduced, and the most important results or predictions are shown and discussed. On the one hand, this review provides a comprehensive tutorial on multiscale computational techniques, which will be of interest to readers newly entering this field; on the other, it presents a critical discussion of the future opportunities and key challenges in the multiscale geometric mapping matrix between all-atomistic and coarse-grained models N number of monomers per chain N e entanglement length, which is the number of monomers between two entanglements n v number of polymer chains per unit volume n ij (n 0 (r ij )) entanglement number (at equilibrium) between particle pairs i and j p r , P R configurational probability distributions in all-atomistic and coarse-grained models, respectively R ee end-to-end distance of polymer chain R G radius of gyration of polymer chain s segment index/contour length variable along primitive chain S(q) single chain coherent dynamic scattering function Z number of entanglements per chain, defined as Z = N/N e α exponent in standard Mittag-Leffler function σ

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Section: Blob Model and Uncrossability Of Coarse-grained Chainsmentioning

confidence: 99%

Challenges in Multiscale Modeling of Polymer Dynamics

et al. 2013

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“…Many known scaling laws for polymers predicted by the Rouse model are reproduced [27,28]. Long chains demonstrate reptational dynamics provided the model is modified to prevent bond crossings [29]. For us, the most promising DPD feature is that it has been successfully applied to simulate slow dynamics in systems containing copolymers: diblock copolymers of linear [30][31][32], comblike, and star [33] architecture, triblock copolymers [34] and a melt undergoing polymerization-induced phase separation [35].…”

Section: Introductionmentioning

confidence: 99%

Microphase separation in regular and random сopolymer melts by DPD simulations

Гаврилов

Kudryavtsev

Khalatur

et al. 2011

Chemical Physics Letters

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“…The equilibrium distance, r LJ0 = 2 1/6 σ is chosen so that the vdW force does not cause bond crossing [24]. According to [24], to prevent bond crossing the condition r LJ0 ≥ r 0 / √ 2 = 0.498 nm should be satisfied, thus, r LJ0 is set to 5 nm and σ= 0.445 nm. The vdW cutoff radius is chosen to be r vdW = 2.5σ.…”

Section: 2mentioning

confidence: 99%

A dissipative particle dynamics model of carbon nanotubes

Liba

Kauzlarić

Abrams

et al. 2008

Molecular Simulation

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A mesoscale dissipative particle dynamics model of single wall carbon nanotubes is designed and demonstrated. The coarse-grained model is produced by grouping together carbon atoms and by bonding the new lumped particles through pair and triplet forces. The mechanical properties of the simulated tube are determined by the bonding forces which are derived by virtual experiments. Through the introduction of van der Waals interactions, tube-tube interactions were studied. Owing to the reduced number of particles, this model allows the simulation of relatively large systems. The applicability of the presented scheme to model carbon nanotube based mechanical devices is discussed.

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Reptational dynamics in dissipative particle dynamics simulations of polymer melts

Cited by 129 publications

References 51 publications

Challenges in Multiscale Modeling of Polymer Dynamics

Challenges in Multiscale Modeling of Polymer Dynamics

Microphase separation in regular and random сopolymer melts by DPD simulations

A dissipative particle dynamics model of carbon nanotubes

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