Monte Carlo simulations of the spatial structure of end-linked bimodal polymer networks: part II

Michalke, W.; Kreitmeier, Stefan; Lang, Michael; Buchner, Abel John; Göritz, D.

doi:10.1016/s1089-3156(01)00008-3

Cited by 11 publications

(9 citation statements)

References 23 publications

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“…The systems and properties are described in detail in ref. [14,15] The most important criterion in this case was again the frequency of occurrence in a mesh. The influence of the other weightings changed between the different networks.…”

Section: Bimodal Networkmentioning

confidence: 99%

Optimized Decomposition of Simulated Polymer Networks Into Meshes

Lang¹,

Michalke²,

Kreitmeier³

2001

Macromol. Theory Simul.

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Section: Bimodal Networkmentioning

confidence: 99%

Optimized Decomposition of Simulated Polymer Networks Into Meshes

Lang¹,

Michalke²,

Kreitmeier³

2001

Macromol. Theory Simul.

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“…38 The bond fluctuation algorithm is a dynamic Monte Carlo method and has been widely adopted for simulating the formation and dynamics of polymer networks. [39][40][41][42][43][44][45][46] An endlinked polymer network ͑where the size of the crosslinks is similar to the size of the monomer in a polymer chain͒ represents a limiting case of NBB-linker assembly ͑where the NBB is larger than the monomer in a linker͒. In the present application of the bond fluctuation model a NBB is modeled as a cube occupying dϫdϫd lattice vertices and a linker is modeled as a series of L connected monomers, where each monomer occupies 2ϫ2ϫ2 lattice vertices.…”

Section: Model and Simulation Methodsmentioning

confidence: 99%

Biomolecule-directed assembly of nanoscale building blocks studied via lattice Monte Carlo simulation

Chen

Lamm

Glotzer

2004

The Journal of Chemical Physics

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We perform lattice Monte Carlo simulations to study the self-assembly of functionalized inorganic nanoscale building blocks using recognitive biomolecule linkers. We develop a minimal coarse-grained lattice model for the nanoscale building block (NBB) and the recognitive linkers. Using this model, we explore the influence of the size ratio of linker length to NBB diameter on the assembly process and the structural properties of the resulting aggregates, including the spatial distribution of NBBs and aggregate topology. We find the constant-kernel Smoluchowski theory of diffusion-limited cluster-cluster aggregation describes the aggregation kinetics for certain size ratios.

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“…The presence of clusters in bimodal networks has also been observed in computer simulations. ,, Genesky et al used a cubic lattice to form dynamically end-linked bimodal networks and then, transforming to off-lattice coordinates, studied the structure and stress–strain relation under a uniaxial strain. , At low molar concentrations of short chains, they found that the short chains aggregate into domains during the end-linking process, while networks at higher concentrations appear more homogeneous. Since the networks containing clusters did not show any significant enhancement in mechanical properties, it was suggested that the finite extensibility of the short chains, rather than cluster formation, is responsible for the improvement in ultimate properties of bimodal networks at high concentrations of short chains.…”

Section: Introductionmentioning

confidence: 93%

“…13,25 The presence of clusters in bimodal networks has also been observed in computer simulations. 15,27,28 Genesky et al used a cubic lattice to form dynamically end-linked bimodal networks and then, transforming to off-lattice coordinates, studied the structure and stress−strain relation under a uniaxial strain. 15,28 At low molar concentrations of short chains, they found that the short chains aggregate into domains during the end-linking process, while networks at higher concentrations appear more homogeneous.…”

Section: ■ Introductionmentioning

confidence: 99%

Deformation Behavior of Homogeneous and Heterogeneous Bimodal Networks

Kamerlin

Elvingson

2017

Macromolecules

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In this study, the effect of spatial heterogeneities on the deformation behavior during uniaxial elongation as well as the ultimate properties of bimodal gels consisting of both short and long chains was investigated by molecular simulations. Defect-free networks were created containing dense short-chain clusters and compared with gels having a homogeneous distribution of chains. In both cases, the first chains to rupture were the ones already aligned along the strain axis prior to imposing a strain. The presence of clusters was generally not found to improve the ultimate stress or toughness; the short chains within the clusters were effectively shielded from deformation, even at large fractions of short chains. The heterogeneous network tended to be weaker than the corresponding homogeneous network at a given fraction of short chains, fracturing before any significant deformation of clusters had taken place. The deformation behavior was, however, found to be sensitive to the degree of heterogeneity and the number of intercluster connections. At large fractions of short chains, clustering offered an improvement in the ultimate strain compared to a homogeneous bimodal network and also an equivalent unimodal network with the corresponding number-average chain length, thus providing a small improvement in toughness.

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Monte Carlo simulations of the spatial structure of end-linked bimodal polymer networks: part II

Cited by 11 publications

References 23 publications

Optimized Decomposition of Simulated Polymer Networks Into Meshes

Optimized Decomposition of Simulated Polymer Networks Into Meshes

Biomolecule-directed assembly of nanoscale building blocks studied via lattice Monte Carlo simulation

Deformation Behavior of Homogeneous and Heterogeneous Bimodal Networks

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