Length of Subchains and Chain Ends in Cross-Linked Polymer Networks

Lang, Michael; Göritz, D.; Kreitmeier, Stefan

doi:10.1021/ma034044e

Cited by 33 publications

(55 citation statements)

References 31 publications

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“…26,31,[34][35][36][37][38][39][40][41][42][43][44][45][46][47][48] In the present study we use MD simulations to reproduce the swelling/deswelling of a polymer network after preparation. The Obukhov-Rubinstein-Colby model depicts the influence that swelling/deswelling has on elasticity, but its physical picture is too complicated to be sufficiently validated by experiment.…”

mentioning

confidence: 99%

“…26,31,[34][35][36][37][38][39][40][41][42][43][44][45][46][47][48] In the present study we use MD simulations to reproduce the swelling/deswelling of a polymer network after preparation. 26,31,[34][35][36][37][38][39][40][41][42][43][44][45][46][47][48] In the present study we use MD simulations to reproduce the swelling/deswelling of a polymer network after preparation.…”

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confidence: 99%

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Supercoiling transformation of chemical gels

et al. 2015

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The swelling/deswelling behavior of chemical gels has been an unsolved problem disputed over for a long time. The Obukhov-Rubinstein-Colby model depicts the influence that swelling/deswelling has on elasticity, but its physical picture is too complicated to be sufficiently validated by experiment. In this study, we use molecular dynamics simulation to verify the validity of the molecular picture of network strands predicted by the Obukhov-Rubinstein-Colby model. We conclude that the physical picture of the Obukhov-Rubinstein-Colby model is reasonable, and furthermore the simulation can reveal the details of conformational changes in network strands during the supercoiling transformation. Our findings not only reveal the validity, but also give a better understanding of the dynamics of the swelling/deswelling behavior of chemical gels.

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mentioning

confidence: 99%

“…26,31,[34][35][36][37][38][39][40][41][42][43][44][45][46][47][48] In the present study we use MD simulations to reproduce the swelling/deswelling of a polymer network after preparation. 26,31,[34][35][36][37][38][39][40][41][42][43][44][45][46][47][48] In the present study we use MD simulations to reproduce the swelling/deswelling of a polymer network after preparation.…”

mentioning

confidence: 99%

Supercoiling transformation of chemical gels

et al. 2015

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“…The probability distribution (2) is only an approximation of strand length statistics, assuming the network is formed based on the equal reactivity principle (i.e., crosslink points are statistically independent). In addition, it is implicitly assumed that all subchain strands are elastically active and the contribution of network defects such as dangling tails, trees, and loops is negligible . Furthermore, it is assumed that the presence of fillers does not alter the matrix density close to the particles.…”

Section: Discussionmentioning

confidence: 99%

Network Polydispersity and Deformation‐Induced Damage in Filled Elastomers

Tehrani

Moshaei

Sarvestani

2017

Macro Theory & Simulations

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An a priori assumption in micromechanical analysis of polymeric networks is that the constitutive polymer strands are of equal length. Monodisperse distribution of strands, however, is merely a simplifying assumption. This paper relaxes this assumption and considers a vulcanized network with a broad distribution of strand length. In the light of this model, this study predicts the damage initiation and stress–stretch dependency in filled polymer networks with random internal structures. The degradation of network mechanical behavior is assumed to be controlled by the adhesive failure of the strands adsorbed to the filler surface. This study shows that the short adsorbed strands are the culprits for damage initiation and their finite extensibility is a key determinant of the mechanical strength.

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“…(a) The functionality of the monomer is limited and satisfies a predefined frequency distribution. The monomer functionality is crucial for the gel formation and properties of the material . Star macromonomers may carry many functional groups, thus being a perfect base for complex molecular networks.…”

Section: Introductionmentioning

confidence: 99%

“…The mono mer functionality is crucial for the gel formation and properties of the material. [32][33][34] Star macromonomers may carry many functional groups, thus being a perfect base for complex molecular networks. (b) The average reaction rates may decrease by orders of magnitude due to diffusion limitation as a consequence of the decrease of the free volume caused by the formation of the polymer network, e.g., as in ref.…”

Section: Introductionmentioning

confidence: 99%

Random Graph Approach to Multifunctional Molecular Networks

Kryven

Duivenvoorden

Hermans

et al. 2016

Macromol. Theory Simul.

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one must realize that such simulations imply an enormous spread of length and time scales: even the simple case of a linear polymer exhibits geometrical structures from the scale of a chemical bond to the scale of the gyration radius, to the collective length scales that might be much larger in dense materials. [ 1 ] Moreover, our drive for modelling is not limited to linear polymers but also is directed at tree-like branched structures, cross-linked polymers, and even infinite molecular networks, i.e., gels. In this paper we propose a strategy that draws a consensus between what can be computed on the one hand and pursuing fundamental roots of the matter at hand on the other.The process of assembly or polymerization of molecular networks usually goes through a few temporal stages: disconnected monomers, linear polymer, branched polymer, and gel (an infi nite network). Furthermore, the gel itself should not be perceived as a single, fi nal state of polymer topology. After the gel point the connectivity patterns of the network continue to evolve. [2][3][4] In fact, in many cases a major part of the whole polymerization process may occur in the gel regime. [ 5 ] In view of extremely long time scales associated with polymerization, namely, the time scales that might well exceed hours for some industrial processes, [ 6 ] or even years (drying of oil paint [ 7 ] ), direct atomistic simulation Formation of a molecular network from multifunctional precursors is modelled with a random graph process. The process does not account for spatial positions of the monomers explicitly, yet the Euclidean distances between the monomers are derived from the topological information by applying self-avoiding random walks. This allows favoring reactivity of monomers that are close to each other, and to disfavor the reactivity for monomers obscured by the surrounding. As a result, the model is applicable to large time scales. The phenomena of conversion-dependent reaction rates, gelation, microgelation, and structural inhomogeneity are predicted by the model. Resulting nonhomogeneous network topologies are analyzed to extract such descriptors as: size distribution, crosslink distances, and gel-point conversion. Furthermore, new to the molecular simulation community descriptors are suggested that are especially useful when explaining evolution of the gel as being a single molecule: local clustering coeffi cient, network modularity, cluster size distribution.

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Length of Subchains and Chain Ends in Cross-Linked Polymer Networks

Cited by 33 publications

References 31 publications

Supercoiling transformation of chemical gels

Supercoiling transformation of chemical gels

Network Polydispersity and Deformation‐Induced Damage in Filled Elastomers

Random Graph Approach to Multifunctional Molecular Networks

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