Δημοσιεύσεις

Project Acronym: PolyelecSim
Title: Simulation of polyelectrolytes self assembly
Affiliation: university of ioannina
Pi: Vlahos Costas
Research Field: chemical sciences and materials

Complexation of Polyelectrolyte Micelles with Oppositely Charged Linear Chains
by Kalogirou, Andreas, Gergidis, Leonidas N., Miliou, Kalliopi and Vlahos, Costas
Abstract:
The formation of interpolyelectrolyte complexes (IPECs) from linear AB diblock copolymer precursor micelles and oppositely charged linear homopolymers is studied by means of molecular dynamics simulations. All beads of the linear polyelectrolyte (C) are charged with elementary quenched charge +1e, whereas in the diblock copolymer only the solvophilic (A) type beads have quenched charge −1e. For the same Bjerrum length, the ratio of positive to negative charges, Z+/–, of the mixture and the relative length of charged moieties r determine the size of IPECs. We found a nonmonotonic variation of the size of the IPECs with Z+/–. For small Z+/– values, the IPECs retain the size of the precursor micelle, whereas at larger Z+/– values the IPECs decrease in size due to the contraction of the corona and then increase as the aggregation number of the micelle increases. The minimum size of the IPECs is obtained at lower Z+/– values when the length of the hydrophilic block of the linear diblock copolymer decreases. The aforementioned findings are in agreement with experimental results. At a smaller Bjerrum length, we obtain the same trends but at even smaller Z+/– values. The linear homopolymer charged units are distributed throughout the corona.
Reference:
Complexation of Polyelectrolyte Micelles with Oppositely Charged Linear Chains (Kalogirou, Andreas, Gergidis, Leonidas N., Miliou, Kalliopi and Vlahos, Costas), In The Journal of Physical Chemistry B, volume 121, 2017.
Bibtex Entry:
@article{doi:10.1021-acs.jpcb.6b12709,
 author = {Kalogirou, Andreas and Gergidis, Leonidas N. and Miliou, Kalliopi and Vlahos, Costas},
 title = {Complexation of Polyelectrolyte Micelles with Oppositely Charged Linear Chains},
 journal = {The Journal of Physical Chemistry B},
 volume = {121},
 number = {8},
 pages = {1982-1991},
 year = {2017},
 bibyear = {2017},
 doi = {10.1021/acs.jpcb.6b12709},
 note = {PMID: 28151684},
 url = { http://dx.doi.org/10.1021/acs.jpcb.6b12709},
 eprint = { http://dx.doi.org/10.1021/acs.jpcb.6b12709},
 abstract = { The formation of interpolyelectrolyte complexes (IPECs) from linear AB diblock copolymer precursor micelles and oppositely charged linear homopolymers is studied by means of molecular dynamics simulations. All beads of the linear polyelectrolyte (C) are charged with elementary quenched charge +1e, whereas in the diblock copolymer only the solvophilic (A) type beads have quenched charge −1e. For the same Bjerrum length, the ratio of positive to negative charges, Z+/–, of the mixture and the relative length of charged moieties r determine the size of IPECs. We found a nonmonotonic variation of the size of the IPECs with Z+/–. For small Z+/– values, the IPECs retain the size of the precursor micelle, whereas at larger Z+/– values the IPECs decrease in size due to the contraction of the corona and then increase as the aggregation number of the micelle increases. The minimum size of the IPECs is obtained at lower Z+/– values when the length of the hydrophilic block of the linear diblock copolymer decreases. The aforementioned findings are in agreement with experimental results. At a smaller Bjerrum length, we obtain the same trends but at even smaller Z+/– values. The linear homopolymer charged units are distributed throughout the corona. },
}