Chain dynamics of poly(ethylene-<i>alt</i>-propylene) melts by means of coarse-grained simulations based on atomistic molecular dynamics

Pérez-Aparicio, Roberto; Colmenero, Juan; Álvarez, F.; Padding, JT Johan; Briels, Willem J.

doi:10.1063/1.3280067

Cited by 19 publications

(31 citation statements)

References 52 publications

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“…These works build on studies by Goujon et al [249], who developed a repulsive potential between segments [250] in DPD simulation to avoid bond crossing. The blob model has been adopted to study the dynamic and rheological properties of PE and poly(ethylene-alt-propylene) (PEP) polymers [84,85,241]. The obtained results are found to be in agreement with the experimental measurements and all-atomistic/united atom simulation results.…”

Section: Blob Model and Uncrossability Of Coarse-grained Chainssupporting

confidence: 76%

“…Here, the super atom is considered to be a spherical blob of radius R blob , which represents the center of mass for χ consecutive monomers. This is the basis of the so-called "blob model" [84,85,241], illustrated in Figure 13a. All the potential functions for the blob model are derived systematically from all-atomistic simulation, as in the IBI method.…”

Section: Blob Model and Uncrossability Of Coarse-grained Chainsmentioning

confidence: 99%

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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 Chainssupporting

confidence: 76%

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 results are plotted in Figure . The dynamics of the silicate layers deviate from the Rouse‐like dynamics with a relationship of

MSD \propto {normalt}^{0.5}

. This observation proves the significance of surrounding constraints limiting the movements of the particles.…”

Section: Resultsmentioning

confidence: 65%

Dissipative Particle Dynamics Models of Orientation of Weakly‐Interacting Anisometric Silicate Particles in Polymer Melts under Shear Flow: Comparison with the Standard Orientation Models

Gooneie

Schuschnigg

Holzer

2016

Macro Theory & Simulations

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Dissipative particle dynamics (DPD) models of orientation of weakly-interacting silicate particles in a polymer matrix are presented. To examine the DPD models, the evolution of orientation under shear fl ow is compared with the predictions of the standard orientation models, namely, the Folgar-Tucker (FT) and the strain reduction factor (SRF) models. While the orientation patterns are the same in all models, the slow orientation kinetics observed in previous experiments is only predicted in the DPD and SRF models. Since the coeffi cients of the SRF model are in good agreement with the experiments, the good tally between the DPD and SRF models supports the capability of DPD to successfully simulate the orientation process. The orientation in a large cell constructed from unit cells with various averaged initial orientation angles is evaluated from evolutions in the unit cells based on the affi ne deformation assumption. The good agreement between such calculations and SRF model predictions supports that the affi ne deformation assumption in the large cell is reasonable. It is argued that the nonaffi ne deformation originated from the particlebased nature of DPD models at the lower scale could be combined with the affi ne deformation at the upper scale to yield appropriate estimations of the orientation state.

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“…[ 8,9 ] As a result, modeling strategies starting from molecules and chains up to the processing scale are necessary in order to fully understand the phenomena. [10][11][12][13][14] Unfortunately, this is not a simple procedure and takes plenty of resources to achieve.…”

Section: Introductionmentioning

confidence: 99%

Coupled Orientation and Stretching of Chains in Mesoscale Models of Polydisperse Linear Polymers in Startup of Steady Shear Flow Simulations

Gooneie

Schuschnigg

Holzer

2016

Macro Theory & Simulations

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behavior of the polymer melt. [ 5 ] Fujiyama et al. [ 6 ] provide a comprehensive experimental work on the rheological properties of poly(propylene)s with different molecular weight distributions. According to their results many of the rheological properties depend on the polydispersity including the end correlation coeffi cient in capillary fl ow, the die swell ratio, the critical shear-rate and shear stress for the onset of melt fracture, the zero-shear viscosity, the characteristic relaxation time, and the oscillatory storage and loss moduli. The infl uence of polydispersity is not only limited to these properties. It also affects the fl ow patterns of the melt even in the simplest geometries. Studies have shown that a highly monodisperse sample partitions into two fractions with different local shear-rates in a sliding plate rheometer. [ 7 ] The polydisperse sample possesses a smooth spatial variation of the local shear-rates in the same experimental setup. Other reports on the polydisperse Polydisperse linear polymers are studied in startup of steady shear fl ow simulations using dissipative particle dynamics. The results show that with an increase in polydispersity the stress overshoot declines while the steady-state stress increases. Various physical characteristics of the systems are studied including frequency of nonbonded interactions, gyration radius data, fl ow alignment angles, and average bond lengths. The patterns in the data suggest higher forces are necessary to orient and stretch long chain fractions in the fl ow direction. Relaxation modulus data prove the broad range of relaxation mechanisms in polydisperse systems. Linear viscoelasticity theory is used to quantify the relaxation spectrum. The results indicate an increase in the longest relaxation time in systems with higher polydispersity. The steady-state shear viscosity results show higher viscosities with an increase in polydispersity at all shear-rates. The good agreement of the characteristic behaviors of modeled polydisperse polymers with experiments is encouraging for future work.

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Chain dynamics of poly(ethylene-alt-propylene) melts by means of coarse-grained simulations based on atomistic molecular dynamics

Cited by 19 publications

References 52 publications

Challenges in Multiscale Modeling of Polymer Dynamics

Challenges in Multiscale Modeling of Polymer Dynamics

Dissipative Particle Dynamics Models of Orientation of Weakly‐Interacting Anisometric Silicate Particles in Polymer Melts under Shear Flow: Comparison with the Standard Orientation Models

Coupled Orientation and Stretching of Chains in Mesoscale Models of Polydisperse Linear Polymers in Startup of Steady Shear Flow Simulations

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