A New Coarse Grained Particle‐To‐Mesh Scheme for Modeling Soft Matter

Daoulas, Kostas Ch.; Kremer, Kurt

doi:10.1002/macp.201200520

Cited by 29 publications

(26 citation statements)

References 61 publications

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“…However, in their model, the entanglement effect between different chains had been ignored. More recently, the method has been extended to chains of Gaussian blobs by Pierleoni and his co-workers [253,254] and Kremer and his co-workers [255,256], allowing for much more efficient implementations. Kindt and Briels [86] developed a single-particle model to study entangled polymer chain dynamics.…”

Section: Super Coarse-graining Methodsmentioning

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: Super Coarse-graining Methodsmentioning

confidence: 99%

Challenges in Multiscale Modeling of Polymer Dynamics

et al. 2013

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“…21,22 Simulations of such models have either been facilitated by the analytical descriptions [8][9][10][11] accommodated by such coarse-grained models or the fast equilibration times accompanying their simulations. [22][23][24][25] In contrast, characterizing the properties of such ordered phases requires, in many instances, an atomistic level of detail or at least models which retain the hard repulsive interactions between the polymer segments. 26,27 Unfortunately, there is a lack of methodologies or toolsets to create self-assembled morphologies while accommodating such level of detail in the interaction potentials.…”

Section: Introductionmentioning

confidence: 99%

Coarse-graining in simulations of multicomponent polymer systems

Sethuraman

Nguyen

Ganesan

2014

The Journal of Chemical Physics

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We investigate the mapping required between the interaction parameters of two different coarse-grained simulation models to ensure a match of the long-range structural characteristics of multicomponent polymeric system. The basis for our studies is the recent work of Morse and workers, which demonstrated the existence of a mapping between the interaction parameters of different coarse-grained simulation models which allow for a matching of the peak of the disordered state structure factor in symmetric diblock copolymers. We investigate the extensibility of their results to other polymeric systems by studying a variety of systems, including, asymmetric diblock copolymers, symmetric triblock copolymers, and diblock copolymer-solvent mixtures. By using the mapping deduced in the context of symmetric diblock copolymers, we observe excellent agreement for peak in the inverse structure between both two popular coarse grained models for all sets of polymeric melt systems investigated, thus showing that the mapping function proposed for diblock copolymer melts is transferable to other polymer melts irrespective of the blockiness or overall composition. Interestingly, for the limited parameter range of polymer-solvent systems investigated in this article, the mapping functions developed for polymer melts are shown to be equally effective in mapping the structure factor of the coarse-grained simulation models. We use our findings to propose a methodology to create ordered morphologies in simulations involving hard repulsive potentials in a computationally efficient manner. We demonstrate the outcomes of methodology by creating lamellar and cylindrical phases of diblock copolymers of long chains in the popularly used Kremer-Grest simulation model.

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“…Coarse-grained models are ideally suited for this purpose where polymers are represented as a series of beads, [11][12][13] with each bead representing a group of monomers, or where each polymer is represented by a single point. 14 The latter case forms the basis of the Responsive Particle Dynamics (RaPiD) algorithm, a highly coarse-grained model which has been successfully applied to simulate a variety of linear and nonlinear fluid behaviours in solutions and melts.…”

Section: Introductionmentioning

confidence: 99%

A computational and experimental study of the linear and nonlinear response of a star polymer melt with a moderate number of unentangled arms

Fitzgerald

Lentzakis

Σακελλαρίου

et al. 2014

The Journal of Chemical Physics

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We present from simulations and experiments results on the linear and nonlinear rheology of a moderate functionality, low molecular weight unentangled polystyrene (PS) star melt. The PS samples were anionically synthesized and close to monodisperse while their moderate functionality ensures that they do not display a pronounced core effect. We employ a highly coarse-grained model known as Responsive Particle Dynamics where each star polymer is approximated as a point particle. The eliminated degrees of freedom are used in the definition of an appropriate free energy as well as describing the transient pair-wise potential between particles that accounts for the viscoelastic response. First we reproduce very satisfactorily the experimental moduli using simulation. We then consider the nonlinear response of the same polymer melts by implementing a start-up shear protocol for a wide range of shear rates. As in experiments, we observe the development of a stress overshoot with increasing shear rate followed by a steady-state shear stress. We also recover the shear-thinning nature of the melt, although we slightly overestimate the extent of shear-thinning with simulations. In addition, we study relaxations upon the removal of shear where we find encouraging agreement between experiments and simulations, a finding that corroborates our agreement for the linear rheology.

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A New Coarse Grained Particle‐To‐Mesh Scheme for Modeling Soft Matter

Cited by 29 publications

References 61 publications

Challenges in Multiscale Modeling of Polymer Dynamics

Challenges in Multiscale Modeling of Polymer Dynamics

Coarse-graining in simulations of multicomponent polymer systems

A computational and experimental study of the linear and nonlinear response of a star polymer melt with a moderate number of unentangled arms

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