Towards the realistic computer model of precipitation polymerization microgels

Rudyak, Vladimir Yu.; Kozhunova, Elena Yu.; Chertovich, Alexander V.

doi:10.1038/s41598-019-49512-3

Cited by 30 publications

(41 citation statements)

References 38 publications

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“…In the first stage, we prepared the primary networks by the same protocol as in Ref. [ 37 ]. The primary network of 8889 particles contained 98.5% monomers, 0.5% initiators, and 1% crosslinkers.…”

Section: Methodsmentioning

confidence: 99%

“…In all simulations, the same implicit solvent model in NVT ensemble was used, as in previous works [ 36 , 37 ]. In this model, the solvent was presented via the interactions between particles instead of addition of the specific solvent particles.…”

Section: Methodsmentioning

confidence: 99%

“…Lower values resulted in polymer swelling, while higher values resulted in collapse (see Figure 3 in Ref. [ 37 ] for details). The cut-off radius of interaction between particles of the first and the second networks

represented the ability of these networks to have the attraction between the composing polymers relatively to the solvation (e.g., to form hydrogen bonds).…”

Section: Methodsmentioning

confidence: 99%

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Microstructured Macromaterials Based on IPN Microgels

et al. 2021

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This study investigates the formation of microstructured macromaterials from thermo- and pH-sensitive microgels based on interpenetrating networks of poly-N-isopropylacrylamide (PNIPAM) and polyacrylic acid (PAA). Macromaterials are produced as a result of the deposition of microgel particles and subsequent crosslinking of polyacrylic acid subnetworks to each other due to the formation of the anhydride bonds during annealing. Since both PNIPAM and PAA are environment-sensitive polymers, one can expect that their conformational state during material development will affect its resulting properties. Thus, the influence of conditions of preparation for annealing (pH of the solution, the temperature of preliminary drying) on the swelling behavior, pH- and thermosensitivity, and macromaterial inner structure was investigated. In parallel, the study of the effect of the relative conformations of the IPN microgel subnetworks on the formation of macromaterials was carried out by the computer simulations method. It was shown that the properties of the prepared macromaterials strongly depend both on the temperature and pH of the PNIPAM-PAA IPN microgel dispersions. This opens up new opportunities to obtain materials with pre-chosen characteristics and environmental sensitivity.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

represented the ability of these networks to have the attraction between the composing polymers relatively to the solvation (e.g., to form hydrogen bonds).…”

Section: Methodsmentioning

confidence: 99%

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Microstructured Macromaterials Based on IPN Microgels

et al. 2021

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“…The star polymers were constructed by linking flexible linear arms of 800 beads to a central bead. Several protocols have been recently proposed to generate realistic models of microgels [23,28,[41][42][43][44] beyond the regular networks usually employed in the literature. In our method we take inspiration from the synthesis of microgels in microfluidic cavities.…”

Section: Model and Simulation Detailsmentioning

confidence: 99%

Coarsening Kinetics of Complex Macromolecular Architectures in Bad Solvent

2020

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This study reports a general scenario for the out-of-equilibrium features of collapsing polymeric architectures. We use molecular dynamics simulations to characterize the coarsening kinetics, in bad solvent, for several macromolecular systems with an increasing degree of structural complexity. In particular, we focus on: flexible and semiflexible polymer chains, star polymers with 3 and 12 arms, and microgels with both ordered and disordered networks. Starting from a powerful analogy with critical phenomena, we construct a density field representation that removes fast fluctuations and provides a consistent characterization of the domain growth. Our results indicate that the coarsening kinetics presents a scaling behaviour that is independent of the solvent quality parameter, in analogy to the time–temperature superposition principle. Interestingly, the domain growth in time follows a power-law behaviour that is approximately independent of the architecture for all the flexible systems; while it is steeper for the semiflexible chains. Nevertheless, the fractal nature of the dense regions emerging during the collapse exhibits the same scaling behaviour for all the macromolecules. This suggests that the faster growing length scale in the semiflexible chains originates just from a faster mass diffusion along the chain contour, induced by the local stiffness. The decay of the dynamic correlations displays scaling behavior with the growing length scale of the system, which is a characteristic signature in coarsening phenomena.

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“…Several efforts to provide realistic models have been reported very recently. [34][35][36][37][38] See, e.g., the recent reviews 26,39 for more details about the progress on modelling gel-like colloidal particles.…”

Section: Introductionmentioning

confidence: 99%

Deformability and solvent penetration in soft nanoparticles at liquid-liquid interfaces

Arismendi‐Arrieta

Moreno

2020

Journal of Colloid and Interface Science

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Soft nanoparticles hold promise as smart emulsifiers due to their high degree of deformability, permeability and stimuli responsive properties. By means of large-scale simulations we investigate the structural properties of nanogels at liquid-liquid (A-B) interfaces and the miscibility of the liquids inside the nanogels, covering the whole range of interfacial strength from the limit of single-liquid to the case of stiff interfaces. To study the role of the internal architecture and deformability of the nanogel we simulate a realistic disordered and an ideal regular network, for a broad range of cross-linking degrees. Unlike in previous investigations on liquid miscibility, excluded volume interactions are considered for both the monomers and the explicit solvent particles. The nanogel permeability is analysed by using an unbiased grid representation that accounts for the surface fluctuations and adds to the density profiles the exact number of liquid particles inside the nanogel. The better packing efficiency of the regular network leads 1 arXiv:1911.06725v1 [cond-mat.soft] 15 Nov 2019to higher values of the total liquid uptake and the invasive capacity (A-particles in B-side and viceversa) than in the disordered network, though differences vanish in the limit of rigid interfaces. Uptake and invasion are optimized at a cross-linking degree that depends on the interfacial strength, tending to ∼ 15 − 20 for moderate and stiff interfaces. As the interfacial strength increases, the miscibility inside the nanogel is enhanced by a factor of up to 5 with respect to the bare interface, with the disordered networks providing a better mixing than their ideal counterparts. The emerging scenario reported here provides general guidelines for tuning the shape, uptake, invasive, and mixing capacities of nanogels adsorbed at liquid-liquid interfaces.

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Towards the realistic computer model of precipitation polymerization microgels

Cited by 30 publications

References 38 publications

Microstructured Macromaterials Based on IPN Microgels

Microstructured Macromaterials Based on IPN Microgels

Coarsening Kinetics of Complex Macromolecular Architectures in Bad Solvent

Deformability and solvent penetration in soft nanoparticles at liquid-liquid interfaces

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