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Conformations and hydration structure of hydrophobic polyelectrolyte atactic poly(ethacrylic acid) in dilute aqueous solution as a function of neutralisation
Published in
2014
Volume: 40
   
Issue: 4
Pages: 295 - 305
Abstract
Chain conformations, counter-ion structure, intermolecular hydrogen bonding structure and dynamics of atactic polyethacrylic acid (PEA) in salt-free aqueous dilute solution at 25°C are studied via molecular dynamics (MD) simulations with explicit-solvent and explicit-ion description for the first time. The intermolecular structure was analysed by the radial distribution functions (RDF) for specific atom types between PEA chain, water molecules and Na+ counter-ions, as well as by the hydration near the PEA chain in the solvated system. An increase in f provides an increase in 〈Rg〉 of the chain, consistent with the existence of the compact form of PEA. The simulations show expansion for radius-of-gyration with increase in f, as expected for flexible polyelectrolytes under salt-free condition. The extent of intermolecular hydrogen bonds (H-bonds) between PEA and water is enhanced by increase in f. Chains having a higher counter-ion density show higher values of 〈Rg〉, influenced by intermolecular interactions between PEA and water. The coordination of Na+ counter ions and water molecules to carboxyl oxygens of polyacrylic acid (PAA) increases with charge density of the chain. A comparison of the structure aspects is made with PAA and PMA polyelectrolytes in dilute solution, which brings out the hydrophobic effect of the ethyl side-groups in PEA on conformational properties and counter-ion condensation structure. © 2013 Taylor & Francis.
About the journal
JournalMolecular Simulation
ISSN08927022
Open AccessNo
Concepts (16)
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    AQUEOUS
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    Hydrophobic
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    HYDROPHOBIC POLYELECTROLYTES
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    Intermolecular hydrogen bonding
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    INTERMOLECULAR HYDROGEN BONDS
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    Intermolecular interactions
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    Molecular dynamics simulations
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    Radial distribution functions
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    Hydration
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    Hydrogen bonds
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    Hydrophobicity
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    Ions
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    Molecular dynamics
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    Molecules
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    Polyelectrolytes
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    Chains