Complexes based on rigid-chain polyelectrolytes: Computer simulation

Guskova, Olga; Павлов, А. С.; Khalatur, Pavel G.

doi:10.1134/s0965545x06070145

Cited by 11 publications

(6 citation statements)

References 43 publications

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“…Therefore, we do not take into consideration more complicated interaction of the longer PMAA chains and the complexation of all amino groups (protonated and neutral) with several carboxylic groups. The questions about the conformational changes of polyanions upon complexation with multicharged chain-like cations have been addressed in full-atomistic and coarse-grained simulation studies. − Second, the association energy is estimated at DFT level for MD snapshots as a single-point calculation, i.e., without possible proton transfer processes between the carboxylic and the amino groups, described previously for the complexes of short-chain aliphatic amines and ammonium ions with carboxylic acids . Nevertheless, the complexation of the En, Deta, and Tren polar heads with neutral and deprotonated, i.e., charged, PMAA residue is tested in DFT calculations without any geometrical constraints and the typical snapshots and energies are given in Figure S6 in the Supporting Information.…”

Section: Resultsmentioning

confidence: 99%

Photosensitive Cationic Azobenzene Surfactants: Thermodynamics of Hydration and the Complex Formation with Poly(methacrylic acid)

Montagna

Guskova

2017

Langmuir

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In this computational work, we investigate the photosensitive cationic surfactants with the trimethylammonium or polyamine hydrophilic head and the azobenzene-containing hydrophobic tail. The azobenzene-based molecules are known to undergo a reversible trans-cis-trans isomerization reaction when subjected to UV-visible light irradiation. Combining the density functional theory and the all-atom molecular dynamics simulations, the structural and the hydration properties of the trans- and the cis-isomers and their interaction with the oppositely charged poly(methacrylic acid) in aqueous solution are investigated. We establish and quantify the correlations of the molecular structure and the isomerization state of the surfactants and their hydrophilicity/hydrophobicity and the self-assembling altered by light. For this reason, we compare the hydration free energies of the trans- and the cis-isomers. Moreover, the investigations of the interaction strength between the azobenzene molecules and the polyanion provide additional elucidations of the recent experimental and theoretical studies on the light triggered reversible deformation behavior of the microgels and the polymer brushes loaded with azobenzene surfactants.

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Section: Resultsmentioning

confidence: 99%

Photosensitive Cationic Azobenzene Surfactants: Thermodynamics of Hydration and the Complex Formation with Poly(methacrylic acid)

Montagna

Guskova

2017

Langmuir

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“…Computer simulation is one of the most illustrative methods of PEC structure investigation [187][188][189][190][191][192][193][194][195]. The formation of a complex consisting of two oppositely charged macroions of equal length and charge density was studied in ref.…”

Section: Impact Of Polymer Chain Stiffness Upon Supramolecular Structmentioning

confidence: 99%

Pressure sensitive adhesives based on interpolymer complexes

Feldstein

Dormidontova

Khokhlov

2015

Progress in Polymer Science

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“…In this section, we discuss the scaling relations governing the collapse behavior of two oppositely charged PE chains that can also be influenced by attractive DD interactions. Recently, the complex formation between two and several − oppositely charged PEs has been investigated by computer simulations. In particular, extensive molecular dynamics simulations have shown that two oppositely charged PE chains of the same length and charge density, without any counterions, in salt-free solution align via forming nearly helical structures due to DD interactions at moderate PE charge densities of ξ ∼ 1−3.…”

Section: Complex Formation By Two Oppositely Charged Pe Chainsmentioning

confidence: 99%

Collapse of Highly Charged Polyelectrolytes Triggered by Attractive Dipole−Dipole and Correlation-Induced Electrostatic Interactions

Cherstvy

2010

J. Phys. Chem. B

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In the first part of the paper, we study the collapse of flexible highly charged polyelectrolyte chains induced by attractive dipole-dipole interactions. The latter emerge due to the formation of dipoles between the chain monomers and counterions condensed on the polyelectrolyte from solution. Using the statistics of slightly perturbed Gaussian polymers, we obtain the scaling relations for the chain dimensions as a function of polyelectrolyte linear charge density in the limit of compacting chains. The results are in good agreement with the outcomes of recent molecular dynamics simulations of the collapse of flexible polyelectrolytes in the presence of explicit counterions. In the second part, we analyze the results of molecular dynamics simulations for the complex formation by two highly charged polyelectrolyte chains carrying opposite charges. We use the scaling arguments based on the picture of complexation of electrostatic blobs in order to rationalize the size of the complexes of two polyelectrolyte chains in the collapsed state. Similar scaling relation for the complex size was recently obtained in computer simulations of complexation of diblock polyampholytes and was described theoretically on the basis of similar electrostatic blob concepts. We also analyze the density of complexes formed and polyelectrolyte linear charge densities required for the onset onto the collapse as a function of interaction strength between the monomers. In both parts of the paper, we overview the scaling relationships obtained for similar systems with alternating charges from other theoretical approaches.

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Complexes based on rigid-chain polyelectrolytes: Computer simulation

Cited by 11 publications

References 43 publications

Photosensitive Cationic Azobenzene Surfactants: Thermodynamics of Hydration and the Complex Formation with Poly(methacrylic acid)

Photosensitive Cationic Azobenzene Surfactants: Thermodynamics of Hydration and the Complex Formation with Poly(methacrylic acid)

Pressure sensitive adhesives based on interpolymer complexes

Collapse of Highly Charged Polyelectrolytes Triggered by Attractive Dipole−Dipole and Correlation-Induced Electrostatic Interactions

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