Study of volume phase transitions in polymeric nanogels by theoretically informed coarse-grained simulations

Jha, Prateek K.; Zwanikken, Jos W.; Detcheverry, François; Pablo, Juan J. de; Cruz, Mónica Olvera de la

doi:10.1039/c1sm05264k

Cited by 82 publications

(76 citation statements)

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“…Finally, we compare the structural properties of our microgels with those obtained from a microgel generated out of an ordered network based on a diamond lattice, as recently done in refs (32−34 and 36). In this approach the sites of the lattice represent the cross-linkers, and each two sites are connected by a polymer chain.…”

Section: Methodsmentioning

confidence: 93%

In Silico Synthesis of Microgel Particles

et al. 2017

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Microgels are colloidal-scale particles individually made of cross-linked polymer networks that can swell and deswell in response to external stimuli, such as changes to temperature or pH. Despite a large amount of experimental activities on microgels, a proper theoretical description based on individual particle properties is still missing due to the complexity of the particles. To go one step further, here we propose a novel methodology to assemble realistic microgel particles in silico. We exploit the self-assembly of a binary mixture composed of tetravalent (cross-linkers) and bivalent (monomer beads) patchy particles under spherical confinement in order to produce fully bonded networks. The resulting structure is then used to generate the initial microgel configuration, which is subsequently simulated with a bead–spring model complemented by a temperature-induced hydrophobic attraction. To validate our assembly protocol, we focus on a small microgel test case and show that we can reproduce the experimental swelling curve by appropriately tuning the confining sphere radius, something that would not be possible with less sophisticated assembly methodologies, e.g., in the case of networks generated from an underlying crystal structure. We further investigate the structure (in reciprocal and real space) and the swelling curves of microgels as a function of temperature, finding that our results are well described by the widely used fuzzy sphere model. This is a first step toward a realistic modeling of microgel particles, which will pave the way for a careful assessment of their elastic properties and effective interactions.

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Section: Methodsmentioning

confidence: 93%

In Silico Synthesis of Microgel Particles

et al. 2017

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“…Figure 2(a) shows that the relative nanogel radius R g /R 0 g increases as the dissociation fraction f increases, which is in agreement with what is theoretically predicted in Refs. 16,41 . The increasing behavior of R g is similar for the different networks, but one can observe that it gets more pronounced for those with low connectivity.…”

Section: Simulation Resultsmentioning

confidence: 99%

Influence of network topology on the swelling of polyelectrolyte nanogels

Rizzi

Levin

2016

The Journal of Chemical Physics

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It is well-known that the swelling behavior of ionic nanogels depends on their cross-link density, however it is unclear how different topologies should affect the response of the polyelectrolyte network. Here we perform Monte Carlo simulations to obtain the equilibrium properties of ionic nanogels as a function of salt concentration Cs and the fraction f of ionizable groups in a polyelectrolyte network formed by cross-links of functionality z. Our results indicate that the network with cross-links of low connectivity result in nanogel particles with higher swelling ratios. We also confirm a de-swelling effect of salt on nanogel particles.

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“…Different variations of this type of theories have been reviewed recently by Quesada-Pèrez and we refer a potentially interested reader to this review, and references therein [27]. In recent years, several works appeared which use field-theoretical approaches to model the swelling of charged polymer gels [28][29][30].…”

Section: Phenomenological Approachesmentioning

confidence: 99%