<scp>reptate</scp> rheology software: Toolkit for the analysis of theories and experiments

Boudara, Victor A. H.; Read, Daniel J.; Ramı́rez, Jorge

doi:10.1122/8.0000002

Cited by 60 publications

(64 citation statements)

References 37 publications

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“…Here, we adopt the central idea by de Gennes and Edwards of replacing the many-chain problem with a single chain in a tube-like confinement imposed by its environment of entanglements [ 41 , 42 ], and solve the Brownian dynamics of the aligned chain in the flow direction (effectively in 1D) [ 16 , 43 ]. This approach is simple yet powerful, and has led to the development of widely applied finite-element solvers [ 44 , 45 , 46 , 47 ], a physical explanation for the (apparent)

power dependence of the relaxation time of polymer melts on the molecular-weight [ 48 ], and a comprehensive understanding of the rich non-linear rheology of (bimodal) polymer blends [ 34 , 49 ]. In the spirit of other theory and modelling work on associating polymers [ 46 ], we recently added a description for the stochastic attachment and detachment of associating monomers to the tubular environment developed for full non-linear flows [ 16 ].…”

Section: Experimental and Modelling Methodsmentioning

confidence: 99%

“…This approach is simple yet powerful, and has led to the development of widely applied finite-element solvers [44][45][46][47], a physical explanation for the (apparent) 3.4 power dependence of the relaxation time of polymer melts on the molecular-weight [48], and a comprehensive understanding of the rich non-linear rheology of (bimodal) polymer blends [34,49]. In the spirit of other theory and modelling work on associating polymers [46], we recently added a description for the stochastic attachment and detachment of associating monomers to the tubular environment developed for full non-linear flows [16]. Here, we will add a description for the finite extensibility of the silk chain.…”

Section: Tube Model: Brownian Dynamicsmentioning

confidence: 99%

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Stretching of Bombyx mori Silk Protein in Flow

et al. 2021

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The flow-induced self-assembly of entangled Bombyx mori silk proteins is hypothesised to be aided by the ‘registration’ of aligned protein chains using intermolecularly interacting ‘sticky’ patches. This suggests that upon chain alignment, a hierarchical network forms that collectively stretches and induces nucleation in a precisely controlled way. Through the lens of polymer physics, we argue that if all chains would stretch to a similar extent, a clear correlation length of the stickers in the direction of the flow emerges, which may indeed favour such a registration effect. Through simulations in both extensional flow and shear, we show that there is, on the other hand, a very broad distribution of protein–chain stretch, which suggests the registration of proteins is not directly coupled to the applied strain, but may be a slow statistical process. This qualitative prediction seems to be consistent with the large strains (i.e., at long time scales) required to induce gelation in our rheological measurements under constant shear. We discuss our perspective of how the flow-induced self-assembly of silk may be addressed by new experiments and model development.

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Section: Experimental and Modelling Methodsmentioning

confidence: 99%

Section: Tube Model: Brownian Dynamicsmentioning

confidence: 99%

Stretching of Bombyx mori Silk Protein in Flow

et al. 2021

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“…The present MC simulation algorithm has been adopted in a commercial rheology software, REPTATE, as a generator for the branched polymer structure formed in FRP. [ 16 ]…”

Section: Methodsmentioning

confidence: 99%

“…Figure16. Graphical representation of the regression lines for the relationship between Rg 2 and L MS , described in Table2.…”

mentioning

confidence: 99%

Effect of Branch Point Distribution on the Radius of Gyration in Batch Free‐Radical Polymerization with Chain Transfer to Polymer

Tobita

2020

Macro Theory & Simulations

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Free-radical polymerization is irreversible, and the primary chains formed earlier are expected to possess larger branching density compared with those formed later, leading to a branching density distribution (BDD) among primary chains. In addition to the BDD, the primary chain length distribution (CLD) may change during polymerization. For a primary CLD with a shift toward smaller chain length during polymerization, the expected g-ratio for a given number k of branch points can be approximated reasonably well with that for the random branched polymers having the accumulated primary CLD. On the other hand, when the primary CLD moves toward larger chain length during polymerization, the expected g-ratio may become smaller than the corresponding random branched polymers, due to an "unnatural" combination in the length of backbone and branch chains. The compactness of branched architecture could be controlled through the consideration of the maximum end-to-end path length.

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“…The constants C 1 and C 2 were determined using the optimizer Reptate [15] (see Table 2 for their values), and then used to produce the viscoelastic master curve.…”

Section: Time-temperature Superpositionmentioning

confidence: 99%

Modeling non-linear rheology of PLLA: comparison of Giesekus and Rolie-Poly constitutive models

Stępień

Choong

Focatiis

et al. 2020

International Journal of Biobased Plastics

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Rheological models for biobased plastics can assist in predicting optimum processing parameters in industrial forming processes for biobased plastics and their composites such as film blowing, or injection stretch-blow molding in the packaging industry. Mathematical descriptions of polymer behavior during these forming processes are challenging, as they involve highly nonlinear, time-, temperature-, and strain-dependent physical deformation processes in the material, and have not been sufficiently tested against experimental data in those regimes. Therefore, the predictive capability of two polymer models, a classical Giesekus and a physically-based Rolie-Poly, is compared here for extensional and shear rheology data obtained on a poly(L-lactide) (PLLA) across a wide range of strain rates of relevance to those forming processes. Generally, elongational and shear melt flow behavior of PLLA was predicted to a satisfactory degree by both models across a wide range of strain rates (for strain rates 0.05-10.0 s −1), within the strain window up to 1.0. Both models show a better predictive capability for smaller strain rates, and no significant differences between their predictions were found. Hence, as the Giesekus model generally needs a smaller number of parameters, this class of models is more attractive when considering their use in computationally demanding forming simulations of biobased thermoplastics.

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reptate rheology software: Toolkit for the analysis of theories and experiments

Cited by 60 publications

References 37 publications

Stretching of Bombyx mori Silk Protein in Flow

Stretching of Bombyx mori Silk Protein in Flow

Effect of Branch Point Distribution on the Radius of Gyration in Batch Free‐Radical Polymerization with Chain Transfer to Polymer

Modeling non-linear rheology of PLLA: comparison of Giesekus and Rolie-Poly constitutive models

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