IPEC Solver: Numerical simulation tool to study inter-polyelectrolyte complexation

Beibei Huang; Vladimir A. Baulin

doi:10.1016/j.cpc.2013.05.003

IPEC Solver: Numerical simulation tool to study inter-polyelectrolyte complexation

Beibei Huang, Vladimir A. Baulin

Experimental Therapeutics

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

1 Scopus citations

Abstract

IPEC Solver is a Windows program designed to analyze the stability of core-shell inter-polyelectrolyte complexes formed by complexation of oppositely charged block copolymers. The two-dimensional size distribution of the complexes composed by different numbers of positively or negatively charged polyelectrolytes is calculated based on the scaling model of block copolymer aggregation and Poisson-Boltzmann theory for electrostatic interactions [V.A. Baulin, E. Trizac, Self-assembly of spherical inter-polyelectrolyte complexes from oppositely charged polymers, Soft Matter 8 (25) (2012) 6755-6766]. Salt effects, charge distribution and distributions of labile cations and anions around the complexes are calculated numerically as a function of chain composition and solvent properties.

Original language	English (US)
Pages (from-to)	2221-2229
Number of pages	9
Journal	Computer Physics Communications
Volume	184
Issue number	9
DOIs	https://doi.org/10.1016/j.cpc.2013.05.003
State	Published - Sep 2013

Keywords

Block copolymers
Electrostatic interactions
IPEC
Micelle
Poisson-Boltzmann equation
Polyelectrolyte
Self-assembly

ASJC Scopus subject areas

Hardware and Architecture
General Physics and Astronomy

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10.1016/j.cpc.2013.05.003

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title = "IPEC Solver: Numerical simulation tool to study inter-polyelectrolyte complexation",

abstract = "IPEC Solver is a Windows program designed to analyze the stability of core-shell inter-polyelectrolyte complexes formed by complexation of oppositely charged block copolymers. The two-dimensional size distribution of the complexes composed by different numbers of positively or negatively charged polyelectrolytes is calculated based on the scaling model of block copolymer aggregation and Poisson-Boltzmann theory for electrostatic interactions [V.A. Baulin, E. Trizac, Self-assembly of spherical inter-polyelectrolyte complexes from oppositely charged polymers, Soft Matter 8 (25) (2012) 6755-6766]. Salt effects, charge distribution and distributions of labile cations and anions around the complexes are calculated numerically as a function of chain composition and solvent properties.",

keywords = "Block copolymers, Electrostatic interactions, IPEC, Micelle, Poisson-Boltzmann equation, Polyelectrolyte, Self-assembly",

author = "Beibei Huang and Baulin, {Vladimir A.}",

note = "Funding Information: B. Huang thanks Prof. Benzhuo Lu from LSEC and the NFS grant no. 11001257 for computer equipment.",

year = "2013",

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doi = "10.1016/j.cpc.2013.05.003",

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volume = "184",

pages = "2221--2229",

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T2 - Numerical simulation tool to study inter-polyelectrolyte complexation

AU - Huang, Beibei

AU - Baulin, Vladimir A.

N1 - Funding Information: B. Huang thanks Prof. Benzhuo Lu from LSEC and the NFS grant no. 11001257 for computer equipment.

PY - 2013/9

Y1 - 2013/9

N2 - IPEC Solver is a Windows program designed to analyze the stability of core-shell inter-polyelectrolyte complexes formed by complexation of oppositely charged block copolymers. The two-dimensional size distribution of the complexes composed by different numbers of positively or negatively charged polyelectrolytes is calculated based on the scaling model of block copolymer aggregation and Poisson-Boltzmann theory for electrostatic interactions [V.A. Baulin, E. Trizac, Self-assembly of spherical inter-polyelectrolyte complexes from oppositely charged polymers, Soft Matter 8 (25) (2012) 6755-6766]. Salt effects, charge distribution and distributions of labile cations and anions around the complexes are calculated numerically as a function of chain composition and solvent properties.

AB - IPEC Solver is a Windows program designed to analyze the stability of core-shell inter-polyelectrolyte complexes formed by complexation of oppositely charged block copolymers. The two-dimensional size distribution of the complexes composed by different numbers of positively or negatively charged polyelectrolytes is calculated based on the scaling model of block copolymer aggregation and Poisson-Boltzmann theory for electrostatic interactions [V.A. Baulin, E. Trizac, Self-assembly of spherical inter-polyelectrolyte complexes from oppositely charged polymers, Soft Matter 8 (25) (2012) 6755-6766]. Salt effects, charge distribution and distributions of labile cations and anions around the complexes are calculated numerically as a function of chain composition and solvent properties.

KW - Block copolymers

KW - Electrostatic interactions

KW - IPEC

KW - Micelle

KW - Poisson-Boltzmann equation

KW - Polyelectrolyte

KW - Self-assembly

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DO - 10.1016/j.cpc.2013.05.003

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JO - Computer Physics Communications

JF - Computer Physics Communications

IS - 9

ER -

IPEC Solver: Numerical simulation tool to study inter-polyelectrolyte complexation

Abstract

Keywords

ASJC Scopus subject areas

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