Polarizable polymer chain under external electric field: Effects of many-body electrostatic dipole correlations

Budkov, Yu. A.; Kolesnikov, A. L.

doi:10.1140/epje/i2016-16110-x

Cited by 25 publications

(23 citation statements)

References 21 publications

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“…We show that the new theory can describe the MD results for both good and poor solvents. * In a very recent theory it has been shown that a neutral chain comprised of polarizable monomers may undergo a coil-globule transition due to the dipole-dipole interactions between the monomers 32,33 The rest of the paper is organized as follows. In Sec.…”

Section: Introductionmentioning

confidence: 99%

Regimes of electrostatic collapse of a highly charged polyelectrolyte in a poor solvent

et al. 2017

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We perform extensive molecular dynamics simulations of a highly charged, collapsed, flexible polyelectrolyte chain in a poor solvent for the case when the electrostatic interactions, characterized by the reduced Bjerrum length B , are strong. We find the existence of several sub-regimes in the dependence of the gyration radius of the chain R g on B characterized by R g ∼ −γ B . In contrast to a good solvent, the exponent γ for a poor solvent crucially depends on the size and valency of counterions. To explain the different sub-regimes, we generalize the existing counterion fluctuation theory by including a more complete account of all possible volume interactions in the free energy of the polyelectrolyte chain. We also show that the presence of the condensed counterions modifies the effective attraction among the chain monomers and modulates the sign of the second virial coefficient in poor solvent conditions.

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Section: Introductionmentioning

confidence: 99%

Regimes of electrostatic collapse of a highly charged polyelectrolyte in a poor solvent

et al. 2017

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“…Our theoretical description of the PE-drug complexation is based on the recent theoretical work 33 on the collapse of strongly charged polyelectrolytes.This simple but powerful theory can describe very well not only separated chains, but also concentrated PE solutions 54 or PE systems containing dipolar-dipolar interactions 55 . One important assumption that we make is that the free energy of our four-components systems (PE, drug, cation, anion) can be simplified as a function of two variables (or order parameters).…”

Section: A Model and Theorymentioning

confidence: 99%

Complexation of Polyelectrolytes with Hydrophobic Drug Molecules in Salt-Free Solution: Theory and Simulations

Lei

Hadinoto

2017

Langmuir

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The delivery and dissolution of poorly soluble drugs is challenging in the pharmaceutical industry. One way to significantly improve the delivery efficiency is to incorporate these hydrophobic small molecules into a colloidal polyelectrolyes(PE)-drug complex in their ionized states. Despite its huge application value, the general mechanism of PE collapse and complex formation in this system has not been well understood. In this work, by combining a mean-field theory with extensive molecular simulations, we unveil the phase behaviors of the system under dilute and salt-free conditions. We find that the complexation is a first-order-like phase transition triggered by the hydrophobic attraction between the drug molecules. Importantly, the valence ratio between the drug molecule and PE monomer plays a crucial role in determining the stability and morphology of the complex. Moreover, the sign of the zeta potential and the net charge of the complex are found to be inverted as the hydrophobicity of the drug molecules increases. Both theory and simulation indicate that the complexation point and complex morphology and the electrostatic properties of the complex have a weak dependence on chain length. Finally, the dynamics aspect of PE-drug complexation is also explored, and it is found that the complex can be trapped into a nonequilibrium glasslike state when the hydropobicity of the drug molecule is too strong. Our work gives a clear physical picture behind the PE-drug complexation phenomenon and provides guidelines to fabricate the colloidal PE-drug complex with the desired physical characteristics.

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“…Firstly, such theory will allow one to describe the behavior of the point-like charge potential in an electrolyte solution medium with an addition of polar particles at the scale of their effective size. Secondly, this theory must be devoid of the nonphysical unavoidable divergence of the electrostatic free energy of the polar fluid with point-like polar molecules, which is the case in the existing "local" theories (see, for instance, 44,[67][68][69] ). A generalization of the dipolar particles model, which could be relevant to the modern physical chemistry of solutions, is the model of "hairy" particles 38 .…”

Section: Introductionmentioning

confidence: 99%

Statistical field theory of ion-molecular solutions

Budkov

2020

Preprint

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Polarizable polymer chain under external electric field: Effects of many-body electrostatic dipole correlations

Cited by 25 publications

References 21 publications

Regimes of electrostatic collapse of a highly charged polyelectrolyte in a poor solvent

Regimes of electrostatic collapse of a highly charged polyelectrolyte in a poor solvent

Complexation of Polyelectrolytes with Hydrophobic Drug Molecules in Salt-Free Solution: Theory and Simulations

Statistical field theory of ion-molecular solutions

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