Δημοσιεύσεις

Project Acronym: Polyelecrolyte_Star_Polymers
Title: Polyelectrolyte star polymer brushes and micelles
Affiliation: university of ioannina
Pi: Kostas Vlachos
Research Field: chemical sciences and materials

Molecular dynamics simulation of brushes formed by star polyelectrolytes under theta solvent conditions
by Miliou, Kalliopi, Gergidis, Leonidas N. and Vlahos, Costas
Abstract:
Using molecular dynamics simulations, we have studied polyelectrolyte brushes formed by partially or fully charged star polymers tethered on a planar surface under theta solvent conditions. The diagram of states for salt-free solutions differs in the location of osmotic regime (OB) compared with the respective diagram reported by Borisov and Zhulina. In contrast, simulation results dictate that the OB regime appears for values of the ratio F/α−1/2 lB−1 much larger than unity, which is the threshold of counterion localization, with F denoting the branch functionality, α the charged units fraction and lB the Bjerrum length. The simulation results support that the brush height scaling laws H∼ α2 lB F1.049S3s−1 and H∼ α0.302 F0.23S for the charged Pincus Brush (PB) and osmotic (OB) regimes, respectively, where S is the spacer length and s is the grafted area per star chain. The respective theoretical scaling laws are H∼ α2 lB F1.88S3s−1 and H∼ α1/2 F0.44S. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017, 55, 1110–1117
Reference:
Molecular dynamics simulation of brushes formed by star polyelectrolytes under theta solvent conditions (Miliou, Kalliopi, Gergidis, Leonidas N. and Vlahos, Costas), In Journal of Polymer Science Part B: Polymer Physics, volume 55, 2017.
Bibtex Entry:
@article{POLB:POLB24363,
 author = {Miliou, Kalliopi and Gergidis, Leonidas N. and Vlahos, Costas},
 title = {Molecular dynamics simulation of brushes formed by star polyelectrolytes under theta solvent conditions},
 journal = {Journal of Polymer Science Part B: Polymer Physics},
 volume = {55},
 number = {14},
 issn = {1099-0488},
 url = {http://dx.doi.org/10.1002/polb.24363},
 doi = {10.1002/polb.24363},
 pages = {1110--1117},
 year = {2017},
 bibyear = {2017},
 abstract = {Using molecular dynamics simulations, we have studied polyelectrolyte brushes formed by partially or fully charged star polymers tethered on a planar surface under theta solvent conditions. The diagram of states for salt-free solutions differs in the location of osmotic regime (OB) compared with the respective diagram reported by Borisov and Zhulina. In contrast, simulation results dictate that the OB regime appears for values of the ratio F/α−1/2 lB−1 much larger than unity, which is the threshold of counterion localization, with F denoting the branch functionality, α the charged units fraction and lB the Bjerrum length. The simulation results support that the brush height scaling laws H∼ α2 lB F1.049S3s−1 and H∼ α0.302 F0.23S for the charged Pincus Brush (PB) and osmotic (OB) regimes, respectively, where S is the spacer length and s is the grafted area per star chain. The respective theoretical scaling laws are H∼ α2 lB F1.88S3s−1 and H∼ α1/2 F0.44S. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017, 55, 1110–1117},
}