Morphologies of spherical polyampholyte brushes: Effects of counterion valence and charged monomer sequence

Qianqian Cao, Hao You

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

We study the conformational behavior of spherical brushes composed of polyampholyte chains end-grafted onto spherical particles in the presence of monovalent and tetravalent counterions using molecular dynamics simulations. The overall net charge for each chain consisting of both positively and negatively charged segments is zero. The dependences of the structural properties of the brushes on the chain stiffness, grafting density and charge sequence along the chains are examined systemically. For the diblock brushes, our results indicate that increasing the chain rigidity leads to a significant effect of counterion valence and a reduced collapsing degree of the brushes. At high chain stiffness, the number of high-valent counterions trapped in the brushes is diminished compared to the cases with monovalent counterions, corresponding to lower osmotic pressure. For the flexible brushes, the short-range and electrostatic interactions depending on the charge sequence, determine the conformational transition of the brushes, whereas the effect of counterion valence becomes weaker. In the presence of high-valent counterions, the brushes which consist of polyampholyte chains with blocks of medium length, adopt a slightly stretched conformation owing to relatively strong electrostatic correlation between high-valent counterions and oppositely charged monomers.

Original languageEnglish (US)
Pages (from-to)233-246
Number of pages14
JournalPolymer (United Kingdom)
Volume113
DOIs
StatePublished - Mar 24 2017

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Brushes
Monomers
Stiffness
Coulomb interactions
Rigidity
Conformations
Molecular dynamics
Structural properties
Electrostatics
Computer simulation

ASJC Scopus subject areas

  • Polymers and Plastics
  • Organic Chemistry

Cite this

Morphologies of spherical polyampholyte brushes : Effects of counterion valence and charged monomer sequence. / Cao, Qianqian; You, Hao.

In: Polymer (United Kingdom), Vol. 113, 24.03.2017, p. 233-246.

Research output: Contribution to journalArticle

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