Studying polymer solutions with particle-based models linked to classical density functionals: co-non-solvency

Zhang, Jianguo; Mukherji, Debashish; Kremer, Kurt; Daoulas, Kostas Ch.

doi:10.1039/c8sm01358f

Cited by 6 publications

(4 citation statements)

References 87 publications

(172 reference statements)

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“…The model described in this study can be extended ,, to include free polymer surfaces and polymer/solid interfaces. This extension will allow for a more realistic mesoscopic description of PLED layers at comparable costs of computation.…”

Section: Discussionmentioning

confidence: 99%

Exploring Disordered Morphologies of Blends and Block Copolymers for Light-Emitting Diodes with Mesoscopic Simulations

et al. 2020

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Recently, disordered blends of semiconducting and insulating polymers have been used to prepare light-emitting diodes with increased luminous efficiency. Because the thermodynamic stability of the disordered phase in blends is limited, equivalent diblock copolymers (BCPs) could be an alternative. However, the choice between disordered blends and BCPs requires understanding structural differences and their effect on charge carrier transport. Using a hybrid mesoscopic model, we simulate blends and equivalent BCPs of two representative semiconducting and insulating polymers: poly(p-phenylene vinylene) (PPV) and polyacrylate. The immiscibility is varied to mimic annealing at different temperatures. We find stable or metastable disordered morphologies until we reach the mean-field (MF) spinodal. Disordered morphologies are heterogeneous because of thermal fluctuations and local segregation. Near the MF spinodal, segregation is stronger in BCPs than in the blends, even though the immiscibility, normalized by the MF spinodal, is the same. We link the spatial distribution of PPV with electric conductance. We predict that the immiscibility (temperature at which the layer is annealed) affects electrical percolation much stronger in BCPs than in blends. Differences in the local structure and percolation between blends and BCPs are enhanced at a high insulator content.

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Section: Discussionmentioning

confidence: 99%

Exploring Disordered Morphologies of Blends and Block Copolymers for Light-Emitting Diodes with Mesoscopic Simulations

et al. 2020

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“…As argued in the introduction, the model must reproduce various generic features of hydrogels including their production. While advanced ways to properly coarse-grain polymers exist [19,20,[23][24][25][26][27][28][29][30][31], we opted for a model that is extremely simple, in particular with respect to the evaluation of forces, so that the model can be efficiently simulated with molecular dynamics. Moreover, we consider this work a feasibility study, in which the generic features of polymers are explored rather than the properties of a specific polymer even if we keep PEGDA polymers in mind.…”

Section: Model and Methodsmentioning

confidence: 99%

Modeling the Contact Mechanics of Hydrogels

Müser

Bennewitz

2019

Lubricants

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A computationally lean model for the coarse-grained description of contact mechanics of hydrogels is proposed and characterized. It consists of a simple bead-spring model for the interaction within a chain, potentials describing the interaction between monomers and mold or confining walls, and a coarse-grained potential reflecting the solvent-mediated effective repulsion between non-bonded monomers. Moreover, crosslinking only takes place after the polymers have equilibrated in their mold. As such, the model is able to reflect the density, solvent quality, and the mold hydrophobicity that existed during the crosslinking of the polymers. Finally, such produced hydrogels are exposed to sinusoidal indenters. The simulations reveal a wavevector-dependent effective modulus E * ( q ) with the following properties: (i) stiffening under mechanical pressure, and a sensitivity of E * ( q ) on (ii) the degree of crosslinking at large wavelengths, (iii) the solvent quality, and (iv) the hydrophobicity of the mold in which the polymers were crosslinked. Finally, the simulations provide evidence that the elastic heterogeneity inherent to hydrogels can suffice to pin a compressed hydrogel to a microscopically frictionless wall that is undulated at a mesoscopic length scale. Although the model and simulations of this feasibility study are only two-dimensional, its generalization to three dimensions can be achieved in a straightforward fashion.

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“…Hybrid particle-field (HPF) simulations, which have been used to study a wide range of systems from binary liquid mixtures to polymer solutions, melts and biological phospholipids, in combination with atomistic simulations are ideal candidates for such problems. [126][127][128][129][130] Additionally, these approaches may also be extended to simulate complex systems such as micelles, crosslinked gels and polymer brushes which will be discussed in Section 3.3.…”

Section: Soft Matter Reviewmentioning

confidence: 99%

Cononsolvency of thermoresponsive polymers: where we are now and where we are going

et al. 2022

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Studying polymer solutions with particle-based models linked to classical density functionals: co-non-solvency

Abstract: Multicomponent polymer solutions showing co-non-solvency are studied using hybrid particle-based models liked to free-energy-like density functionals.

Cited by 6 publications

References 87 publications

Exploring Disordered Morphologies of Blends and Block Copolymers for Light-Emitting Diodes with Mesoscopic Simulations

Exploring Disordered Morphologies of Blends and Block Copolymers for Light-Emitting Diodes with Mesoscopic Simulations

Modeling the Contact Mechanics of Hydrogels

Cononsolvency of thermoresponsive polymers: where we are now and where we are going

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