Tuning the Properties of Nanogel Surfaces by Grafting Charged Alkylamine Brushes

Posel, Zbyšek; Posocco, Paola

doi:10.3390/nano9111514

Cited by 4 publications

(5 citation statements)

References 45 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…LAMMPS keywords are highlighted in bold, variables are displayed in blue, comments in green and other text, like names of input and output files, are slanted. References [31,32,34,35,[39][40][41][42][43]47,48] are cited in the supplementary materials.…”

Section: Discussionmentioning

confidence: 99%

“…Dissipative particle dynamics (DPD) is a well-established mesoscale simulation method that has been used several times for modelling polymers in melts [32,33], solutions or near surfaces [34,35], as well as the self-assembly of copolymers [36][37][38], nanocomposites [39,40] and out of equilibrium nanosystems [41]. Therefore, we refer the reader to reference [42] for full details on DPD and provide here only details relevant to our study.…”

Section: Dissipative Particle Dynamics and Gradient Copolymer Chain Mmentioning

confidence: 99%

See 1 more Smart Citation

Phase Behavior of Gradient Copolymer Melts with Different Gradient Strengths Revealed by Mesoscale Simulations

2020

Self Cite

View full text Add to dashboard Cite

Design and preparation of functional nanomaterials with specific properties requires precise control over their microscopic structure. A prototypical example is the self-assembly of diblock copolymers, which generate highly ordered structures controlled by three parameters: the chemical incompatibility between blocks, block size ratio and chain length. Recent advances in polymer synthesis have allowed for the preparation of gradient copolymers with controlled sequence chemistry, thus providing additional parameters to tailor their assembly. These are polydisperse monomer sequence, block size distribution and gradient strength. Here, we employ dissipative particle dynamics to describe the self-assembly of gradient copolymer melts with strong, intermediate, and weak gradient strength and compare their phase behavior to that of corresponding diblock copolymers. Gradient melts behave similarly when copolymers with a strong gradient are considered. Decreasing the gradient strength leads to the widening of the gyroid phase window, at the expense of cylindrical domains, and a remarkable extension of the lamellar phase. Finally, we show that weak gradient strength enhances chain packing in gyroid structures much more than in lamellar and cylindrical morphologies. Importantly, this work also provides a link between gradient copolymers morphology and parameters such as chemical incompatibility, chain length and monomer sequence as support for the rational design of these nanomaterials.

show abstract

Section: Discussionmentioning

confidence: 99%

Section: Dissipative Particle Dynamics and Gradient Copolymer Chain Mmentioning

confidence: 99%

Phase Behavior of Gradient Copolymer Melts with Different Gradient Strengths Revealed by Mesoscale Simulations

2020

Self Cite

View full text Add to dashboard Cite

show abstract

“…Well-established Dissipative Particle Dynamics (DPD) [ 31 ] is used to generate simulation trajectories in this study. DPD has been previously used to describe systems that self-assemble at nanoscale within bulk block copolymers [ 32 , 33 ], copolymers grafted to flat and curved surfaces [ 34 , 35 ] or copolymers with well-defined monomer sequence [ 36 ] and under non-equilibrium conditions [ 37 ], just to mention few works related to modelling of Y-shaped brushes.…”

Section: Methodsmentioning

confidence: 99%

“…Refs. [ 15 , 16 , 31 , 35 , 37 , 38 , 45 , 46 , 47 , 48 , 49 ] are cited in the Supplementary Materials .…”

mentioning

confidence: 99%

Phase Behavior of Polydisperse Y-Shaped Polymer Brushes under Good Solvent Conditions

Fridrich,

Posel

2024

Polymers

Self Cite

View full text Add to dashboard Cite

Y-shaped polymer brushes represent a special class of binary mixed polymer brushes, in which a combination of different homopolymers leads to unique phase behavior. While most theoretical and simulation studies use monodisperse models, experimental systems are always polydisperse. This discrepancy hampers linking theoretical and experimental results. In this theoretical study, we employed dissipative particle dynamics to study the influence of polydispersity on the phase behavior of Y-shaped brushes grafted to flat surfaces under good solvent conditions. Polydispersity was kept within experimentally achievable values and was modeled via Schulz–Zimm distribution. In total, 10 systems were considered, thus covering the phase behavior of monodisperse, partially polydisperse and fully polydisperse systems. Using such generic representation of real polymers, we observed a rippled structure and aggregates in monodisperse systems. In addition, polydisperse brushes formed a stable perforated layer not observed previously in monodisperse studies, and influenced the stability of the remaining phases. Although the perforated layer was experimentally observed under good solvent conditions and in the melt state, further confirmation of its presence in systems under good solvent conditions required mapping real polymers onto mesoscale models that reflected, for example, different polymer rigidity, and excluded volume effects or direct influence of the surface, just to mention a few parameters. Finally, in this work, we show that mesoscale modeling successfully describes polydisperse models, which opens the way for rapid exploring of complex systems such as polydisperse Y-shaped brushes in selective or bad solvents or under non-equilibrium conditions.

show abstract

“…The chain dynamics in polymer-functionalized NPs has been studied for a variety of rigid nanoparticles core such as gold, silica, or carbon black . However, new polymer-grafted systems used in drug delivery or tissue engineering rely on softer NP cores like polymer micelles or swollen nanogels. , When the polymer chains are tethered to such soft and deformable NP cores, tuning the properties of the polymer canopy to optimize the behavior of the functionalized nanoparticles represents a particular challenge since both the canopy of end-tethered chains and the core of the nanoparticles are soft, deformable, and strongly affected by the conditions of the surrounding environment such as the solvent quality …”

Section: Introductionmentioning

confidence: 99%

Impact of the Solvent Quality on the Local Dynamics of Soft and Swollen Polymer Nanoparticles Functionalized with Polymer Chains

Kim

Thérien-Aubin

2020

Macromolecules

View full text Add to dashboard Cite

Grafting polymer chains on the surface of nanoparticles (NPs) is a strategy used to control the interaction between the NPs and their environment. The fate of the resulting particles in a given environment is strongly influenced by the solvent–polymer interaction. The solvent quality affects the behavior, conformation, and dynamics of the grafted polymer chains. However, when this polymer grafting strategy is used to functionalized polymer particles, the influence of solvent quality becomes even more complex; when the grafted polymer chains and the polymer nanoparticles are tethered together, the effect of the solvent quality on the behavior and dynamics of the system depends on the solvent interaction with both polymer components. To explore the relationship between the solvent quality and the dynamics of polymer-functionalized soft polymer NPs, we designed a system based on cross-linked polystyrene (PS) NPs grafted with a canopy of poly(methyl acrylate) (PMA). PS and PMA, two immiscible polymers, can be selectively solvated by using binary mixtures of solvents. NMR spectroscopy was used to address the effect of those selective solvents on the local mobility of the PS–PMA core-canopy NPs and revealed an interplay between the local mobility of the core and the local mobility of the canopy. A selective reduction of the solvent quality for the PMA canopy resulted in the expected reduction of the local mobility of the PMA chains, but also in the slower dynamics of the PS core. Similarly, a selective reduction of the solvent quality for the PS core resulted in a slower dynamics for both the PS core and the PMA canopy.

show abstract

Tuning the Properties of Nanogel Surfaces by Grafting Charged Alkylamine Brushes

Cited by 4 publications

References 45 publications

Phase Behavior of Gradient Copolymer Melts with Different Gradient Strengths Revealed by Mesoscale Simulations

Phase Behavior of Gradient Copolymer Melts with Different Gradient Strengths Revealed by Mesoscale Simulations

Phase Behavior of Polydisperse Y-Shaped Polymer Brushes under Good Solvent Conditions

Impact of the Solvent Quality on the Local Dynamics of Soft and Swollen Polymer Nanoparticles Functionalized with Polymer Chains

Contact Info

Product

Resources

About