A micelle-shedding thermosensitive hydrogel as sustained release formulation

Graaf, A. De; Santos, Inês I. Azevedo Próspero dos; Pieters, E.; Rijkers, Dirk T. S.; Nostrum, Cornelus F. van; Vermonden, Tina; Kok, Robbert J.; Hennink, Wim E.; Mastrobattista, Enrico

doi:10.1016/j.jconrel.2012.08.010

Cited by 53 publications

(56 citation statements)

References 47 publications

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“…They are, for example, used to improve the rheological properties of paints, as a gel material for gel electrophoresis 10 and are envisioned as carrier material for slow drug release. 11 As the binding of the end-groups is reversible the gels have the property to heal themselves when they are damaged. 12,13 As already elaborated above, there have been many experimental studies on these systems.…”

Section: Introductionmentioning

confidence: 99%

Interactions between nodes in a physical gel network of telechelic polymers; self-consistent field calculations beyond the cell model

Bergsma

Leermakers

Gucht

2015

Phys. Chem. Chem. Phys.

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Triblock copolymers, with associative end-groups and a soluble middle block, form flower-like micelles in dilute solutions and a physical gel at higher concentrations. In a gel the middle blocks form bridges between domains/nodes that contain the ends. We combine the self-consistent field theory with a simple molecular model to evaluate the pair potential between the nodes. In this model the end-groups are forced to remain in nodes and the soluble middle blocks are in solution. When the distance between the centres of the nodes is approximately the corona diameter, loops can transform into bridges, and the pair potential is attractive. Due to steric hindrance, the interaction is repulsive at smaller distances. Till now a cell-model has been used wherein a central node interacts through reflecting boundary conditions with its images in a spherical geometry. This artificial approach to estimate pair potentials is here complemented by more realistic three-gradient SCF models. We consider the pair interactions for (i) two isolated nodes, (ii) nodes positioned on a line (iii) a central node surrounded by its neighbours in simple cubic ordering, and (iv) a central node in a face centred cubic configuration of its neighbours. Qualitatively, the cell model is in line with the more refined models, but quantitative differences are significant. We also notice qualitative differences for the pair potentials in the specified geometries, which we interpret as a breakdown of the pairwise additivity of the pair potential. This implies that for course grained Monte Carlo or molecular dynamics simulations the best choice for the pair potentials depends on the expected node density.

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Section: Introductionmentioning

confidence: 99%

Interactions between nodes in a physical gel network of telechelic polymers; self-consistent field calculations beyond the cell model

Bergsma

Leermakers

Gucht

2015

Phys. Chem. Chem. Phys.

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“…These materials range from simple polymeric solutions to polymeric micelles and (double) gel networks. They can be used as absorbents, drug carriers in nanomedicine, or to modify rheological behavior, to name just a few of their applications. To be able to design the polymers with which these materials can be created, it is important to understand how the properties of the polymers affect the behavior of these materials.…”

Section: Introductionmentioning

confidence: 99%

Coarse‐Grained Dendrimers in a Good Solvent: Comparison of Monte Carlo Simulations, Self‐Consistent Field Theory, and a Hybrid Modeling Strategy

Bergsma

Gucht

Leermakers

2019

Macro Theory & Simulations

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Recently, a hybrid method has been developed, wherein the positions of some polymer segments are constrained to a small volume. The volume's position is sampled with a Monte Carlo algorithm. The distribution of the remaining segments is determined with Scheutjens–Fleer self‐consistent field theory (SF‐SCF). This incorporates thermal fluctuations into the model. Here it is investigated whether this also leads to an improved treatment of the excluded volume interactions. Dendrimers, with f = 1⋅⋅⋅7 generations, g = 2⋅⋅⋅5 spacers per branch point, and spacers of 20 or 50 segments, are used as a model system. The focus is on the radius of gyration, the asphericity, the radial density, and the end point and first branch point distribution. As expected, both SCF methods underestimate the radius of gyration due to underestimating the short range excluded volume. The SF‐SCF model, however, also gives a slightly different scaling and, in contrast to the other models, also predicts a bimodal distribution for first generation branch points for large f and g. This difference is attributed to overestimating the excluded volume at long ranges. As the hybrid method does not show this, localizing just a few segments largely compensates this shortcoming in the SF‐SCF theory.

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“…Another possible application is drug delivery. 10 Some drugs are very hydrophobic and are therefore poorly soluble in water. The cores of the micelles can however have a hydrophobic environment and the drugs can be dissolved in these.…”

Section: Telechelic Polymer Networkmentioning

confidence: 99%

“…They are, for example, used to improve the rheological properties of paints, as a gel material for gel electrophoresis 46 and are envisioned as carrier material for slow drug release. 10 As the binding of the endgroups is reversible the gels have the property to heal themselves when they are damaged. 47,48 As already elaborated above, there have been many experimental studies on these systems.…”

Section: Introductionmentioning

confidence: 99%

“…An additional advantage in chemotherapy is that, due to the increased permeability of blood vessels in tumours, the micelles can accumulate in tumour tissue, which then receives a higher dose of the drug. 10 There have been many experimental studies on gels made of telechelic polymers. 8,45,47,48,85,86 The number of theoretical studies and simulations is, however, limited.…”

Section: Introductionmentioning

confidence: 99%

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Combining mean field calculations with Monte Carlo simulations for polymer gels and dendrimers

Bergsma¹

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Figure 1.1: Some examples of polymers. On top: polyisoprene which is the main component of rubber. In the middle: chitin which is the main component in the exoskeletons of arthropods. On the bottom Nylon which is used to make fibres for ropes and clothing. Project Description The goal of my PhD project was to investigate how the properties of the individual polymers, that form these networks, influence the properties of the gel. Within this project three Phd students worked together. Two of them, Wolf Rombouts 12 and Ma lgorzata Bohdan 7 , did experiments in the lab while I worked on computer simulations. Gosia Bohdan used telechelic polymers with a PEO middle block end capped by hydrophobic or metal binding end groups. She made micelles with a varying ratio of mono-to difunctionalized telechelic polymers Monte Carlo With a Monte Carlo method an estimate of a property is made by randomly sampling states of the system and averaging of the value of the property over all states. The Monte Carlo method was first conceived by Enrico Fermi when he studied neutron diffusion. Later Stanislaw Ulam had the same idea when he tried to determine the probability that a particular solitaire game was winnable. He failed to do this with mathematical methods and wondered whether he should have simply played many games while keeping track of the percentage of games he won. He then realized that the problem of how neutrons would Mean Field Models With mean field models one does not try to determine individual particle configurations, instead we determine their distribution based on the average interactions the particles have with their environment. This

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A micelle-shedding thermosensitive hydrogel as sustained release formulation

Cited by 53 publications

References 47 publications

Interactions between nodes in a physical gel network of telechelic polymers; self-consistent field calculations beyond the cell model

Interactions between nodes in a physical gel network of telechelic polymers; self-consistent field calculations beyond the cell model

Coarse‐Grained Dendrimers in a Good Solvent: Comparison of Monte Carlo Simulations, Self‐Consistent Field Theory, and a Hybrid Modeling Strategy

Combining mean field calculations with Monte Carlo simulations for polymer gels and dendrimers

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