Modified Poisson-Boltzmann theory for polyelectrolytes in monovalent salt solutions with finite-size ions

Hossein Vahid; Alberto Scacchi; Xiang Yang; Tapio Ala-Nissila; Maria Sammalkorpi

doi:10.1063/5.0092273

Modified Poisson-Boltzmann theory for polyelectrolytes in monovalent salt solutions with finite-size ions

Hossein Vahid, Alberto Scacchi, Xiang Yang, Tapio Ala-Nissila, Maria Sammalkorpi^*

^*Corresponding author for this work

Loughborough University

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

7 Citations (Scopus)

Abstract

We present a soft-potential-enhanced Poisson-Boltzmann (SPB) theory to efficiently capture ion distributions and electrostatic potential around rodlike charged macromolecules. The SPB model is calibrated with a coarse-grained particle-based model for polyelectrolytes (PEs) in monovalent salt solutions as well as compared to a full atomistic molecular dynamics simulation with the explicit solvent. We demonstrate that our modification enables the SPB theory to accurately predict monovalent ion distributions around a rodlike PE in a wide range of ion and charge distribution conditions in the weak-coupling regime. These include excess salt concentrations up to 1M and ion sizes ranging from small ions, such as Na+ or Cl-, to softer and larger ions with a size comparable to the PE diameter. The work provides a simple way to implement an enhancement that effectively captures the influence of ion size and species into the PB theory in the context of PEs in aqueous salt solutions.

Original language	English
Article number	214906
Number of pages	11
Journal	Journal of Chemical Physics
Volume	156
Issue number	21
DOIs	https://doi.org/10.1063/5.0092273
Publication status	Published - 7 Jun 2022
MoE publication type	A1 Journal article-refereed

Funding

This work was supported by the Academy of Finland through its Centres of Excellence Programme (2022-2029, LIBER) under Project No. 346111 (M.S.) and Academy of Finland Projects Nos. 309324 (M.S.) and 307806 (PolyDyna) (T.A.-N. and X.Y.). This work was also supported by the Technology Industries of Finland Centennial Foundation TT2020 Grant (T.A.-N. and X.Y.). We are grateful for the support from the FinnCERES Materials Bioeconomy Ecosystem. Computational resources by CSC IT Centre for Finland and RAMI-RawMatters Finland Infrastructure are also gratefully acknowledged.

Keywords

MOLECULAR-DYNAMICS
COUNTERION CONDENSATION
MONTE-CARLO
BIOMOLECULAR ELECTROSTATICS
ONE-COMPONENT
FREE-ENERGY
DNA
EQUATION
BINDING
POTENTIALS

Access to Document

10.1063/5.0092273

https://arxiv.org/abs/2203.04603

Cite this

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title = "Modified Poisson-Boltzmann theory for polyelectrolytes in monovalent salt solutions with finite-size ions",

abstract = "We present a soft-potential-enhanced Poisson-Boltzmann (SPB) theory to efficiently capture ion distributions and electrostatic potential around rodlike charged macromolecules. The SPB model is calibrated with a coarse-grained particle-based model for polyelectrolytes (PEs) in monovalent salt solutions as well as compared to a full atomistic molecular dynamics simulation with the explicit solvent. We demonstrate that our modification enables the SPB theory to accurately predict monovalent ion distributions around a rodlike PE in a wide range of ion and charge distribution conditions in the weak-coupling regime. These include excess salt concentrations up to 1M and ion sizes ranging from small ions, such as Na+ or Cl-, to softer and larger ions with a size comparable to the PE diameter. The work provides a simple way to implement an enhancement that effectively captures the influence of ion size and species into the PB theory in the context of PEs in aqueous salt solutions.",

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author = "Hossein Vahid and Alberto Scacchi and Xiang Yang and Tapio Ala-Nissila and Maria Sammalkorpi",

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year = "2022",

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AU - Vahid, Hossein

AU - Scacchi, Alberto

AU - Yang, Xiang

AU - Ala-Nissila, Tapio

AU - Sammalkorpi, Maria

N1 - Käsikirjoitusversiolla ei ole CC BY -lisenssiä --> ei täytä Akatemian uusimpia OA-vaatimuksia (LIBER)

PY - 2022/6/7

Y1 - 2022/6/7

N2 - We present a soft-potential-enhanced Poisson-Boltzmann (SPB) theory to efficiently capture ion distributions and electrostatic potential around rodlike charged macromolecules. The SPB model is calibrated with a coarse-grained particle-based model for polyelectrolytes (PEs) in monovalent salt solutions as well as compared to a full atomistic molecular dynamics simulation with the explicit solvent. We demonstrate that our modification enables the SPB theory to accurately predict monovalent ion distributions around a rodlike PE in a wide range of ion and charge distribution conditions in the weak-coupling regime. These include excess salt concentrations up to 1M and ion sizes ranging from small ions, such as Na+ or Cl-, to softer and larger ions with a size comparable to the PE diameter. The work provides a simple way to implement an enhancement that effectively captures the influence of ion size and species into the PB theory in the context of PEs in aqueous salt solutions.

AB - We present a soft-potential-enhanced Poisson-Boltzmann (SPB) theory to efficiently capture ion distributions and electrostatic potential around rodlike charged macromolecules. The SPB model is calibrated with a coarse-grained particle-based model for polyelectrolytes (PEs) in monovalent salt solutions as well as compared to a full atomistic molecular dynamics simulation with the explicit solvent. We demonstrate that our modification enables the SPB theory to accurately predict monovalent ion distributions around a rodlike PE in a wide range of ion and charge distribution conditions in the weak-coupling regime. These include excess salt concentrations up to 1M and ion sizes ranging from small ions, such as Na+ or Cl-, to softer and larger ions with a size comparable to the PE diameter. The work provides a simple way to implement an enhancement that effectively captures the influence of ion size and species into the PB theory in the context of PEs in aqueous salt solutions.

KW - MOLECULAR-DYNAMICS

KW - COUNTERION CONDENSATION

KW - MONTE-CARLO

KW - BIOMOLECULAR ELECTROSTATICS

KW - ONE-COMPONENT

KW - FREE-ENERGY

KW - DNA

KW - EQUATION

KW - BINDING

KW - POTENTIALS

UR - https://www.scopus.com/pages/publications/85131604858

U2 - 10.1063/5.0092273

DO - 10.1063/5.0092273

M3 - Article

SN - 0021-9606

VL - 156

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 21

M1 - 214906

ER -

Modified Poisson-Boltzmann theory for polyelectrolytes in monovalent salt solutions with finite-size ions

Abstract

Funding

Keywords

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Other files and links

Fingerprint

-: FinnCERES

-: LIBER Sammalkorpi

Water and Salt Effects in Polyelectrolyte Complexes

Raw Materials Research Infrastructure

Science-IT

Cite this

Modified Poisson-Boltzmann theory for polyelectrolytes in monovalent salt solutions with finite-size ions

Abstract

Funding

Keywords

Access to Document

Other files and links

Fingerprint

Projects

-: FinnCERES

-: LIBER Sammalkorpi

Water and Salt Effects in Polyelectrolyte Complexes

Equipment

Raw Materials Research Infrastructure

Science-IT

Cite this