Standard

Poly(diallyldimethylammonium chloride) in water and aqueous salt solution: Explicit solvent molecular dynamics and experiment. / Готлиб, Игорь Юльевич; Корчак, Петр Андреевич; Сафонова, Евгения Алексеевна; Волкова, Анна Валериевна; Викторов, Алексей Исмаилович.

In: Journal of Molecular Liquids, Vol. 422, 126946, 01.03.2025.

Research output: Contribution to journal › Article › peer-review

Harvard

Готлиб, ИЮ, Корчак, ПА, Сафонова, ЕА, Волкова, АВ & Викторов, АИ 2025, 'Poly(diallyldimethylammonium chloride) in water and aqueous salt solution: Explicit solvent molecular dynamics and experiment', Journal of Molecular Liquids, vol. 422, 126946. https://doi.org/10.1016/j.molliq.2025.126946

APA

Готлиб, И. Ю., Корчак, П. А., Сафонова, Е. А., Волкова, А. В., & Викторов, А. И. (2025). Poly(diallyldimethylammonium chloride) in water and aqueous salt solution: Explicit solvent molecular dynamics and experiment. Journal of Molecular Liquids, 422, [126946]. https://doi.org/10.1016/j.molliq.2025.126946

Vancouver

Готлиб ИЮ, Корчак ПА, Сафонова ЕА, Волкова АВ, Викторов АИ. Poly(diallyldimethylammonium chloride) in water and aqueous salt solution: Explicit solvent molecular dynamics and experiment. Journal of Molecular Liquids. 2025 Mar 1;422. 126946. https://doi.org/10.1016/j.molliq.2025.126946

Author

Готлиб, Игорь Юльевич ; Корчак, Петр Андреевич ; Сафонова, Евгения Алексеевна ; Волкова, Анна Валериевна ; Викторов, Алексей Исмаилович. / Poly(diallyldimethylammonium chloride) in water and aqueous salt solution: Explicit solvent molecular dynamics and experiment. In: Journal of Molecular Liquids. 2025 ; Vol. 422.

BibTeX

@article{b77f75fd34794db180c573c06d620b8a,
title = "Poly(diallyldimethylammonium chloride) in water and aqueous salt solution: Explicit solvent molecular dynamics and experiment",
abstract = "Poly(diallyldimethylammonium chloride) (PDADMAC) in water and aqueous NaCl solutions was simulated by full-atomic molecular dynamics (MD). Structural characteristics (chain conformations, counterion distribution), diffusion coefficients and electrophoretic mobility were estimated from the simulations and compared with available experimental data. The preferred polycation conformation looks like a sequence of stretched fragments separated by kinks. Adding the salt to the aqueous solution makes the chains more flexible but only slightly more compact, despite significant counterion condensation. Although MD with OPLS-AA force field and SPC/E model for water somewhat overestimates the polycation mobility, the simulation reproduces rather well the experimentally observed composition dependence of the transport characteristics mediated by the polyion – counterions interaction.",
keywords = "Macromolecular conformations, Molecular dynamics, Poly(diallyldimethylammonium chloride), Polyelectrolytes, Transport properties",
author = "Готлиб, {Игорь Юльевич} and Корчак, {Петр Андреевич} and Сафонова, {Евгения Алексеевна} and Волкова, {Анна Валериевна} and Викторов, {Алексей Исмаилович}",
year = "2025",
month = mar,
day = "1",
doi = "10.1016/j.molliq.2025.126946",
language = "English",
volume = "422",
journal = "Journal of Molecular Liquids",
issn = "0167-7322",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Poly(diallyldimethylammonium chloride) in water and aqueous salt solution: Explicit solvent molecular dynamics and experiment

AU - Готлиб, Игорь Юльевич

AU - Корчак, Петр Андреевич

AU - Сафонова, Евгения Алексеевна

AU - Волкова, Анна Валериевна

AU - Викторов, Алексей Исмаилович

PY - 2025/3/1

Y1 - 2025/3/1

N2 - Poly(diallyldimethylammonium chloride) (PDADMAC) in water and aqueous NaCl solutions was simulated by full-atomic molecular dynamics (MD). Structural characteristics (chain conformations, counterion distribution), diffusion coefficients and electrophoretic mobility were estimated from the simulations and compared with available experimental data. The preferred polycation conformation looks like a sequence of stretched fragments separated by kinks. Adding the salt to the aqueous solution makes the chains more flexible but only slightly more compact, despite significant counterion condensation. Although MD with OPLS-AA force field and SPC/E model for water somewhat overestimates the polycation mobility, the simulation reproduces rather well the experimentally observed composition dependence of the transport characteristics mediated by the polyion – counterions interaction.

AB - Poly(diallyldimethylammonium chloride) (PDADMAC) in water and aqueous NaCl solutions was simulated by full-atomic molecular dynamics (MD). Structural characteristics (chain conformations, counterion distribution), diffusion coefficients and electrophoretic mobility were estimated from the simulations and compared with available experimental data. The preferred polycation conformation looks like a sequence of stretched fragments separated by kinks. Adding the salt to the aqueous solution makes the chains more flexible but only slightly more compact, despite significant counterion condensation. Although MD with OPLS-AA force field and SPC/E model for water somewhat overestimates the polycation mobility, the simulation reproduces rather well the experimentally observed composition dependence of the transport characteristics mediated by the polyion – counterions interaction.

KW - Macromolecular conformations

KW - Molecular dynamics

KW - Poly(diallyldimethylammonium chloride)

KW - Polyelectrolytes

KW - Transport properties

UR - https://www.mendeley.com/catalogue/986fa92c-6e35-3aa4-a3fb-f301fdbfcc0c/

U2 - 10.1016/j.molliq.2025.126946

DO - 10.1016/j.molliq.2025.126946

M3 - Article

VL - 422

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

SN - 0167-7322

M1 - 126946

ER -

ID: 131494334