Header menu link for other important links
X
Behaviour of hydrogen bonding and structure of poly(acrylic acid) in water-ethanol solution investigated by explicit ion molecular dynamics simulations
Published in
2013
Volume: 39
   
Issue: 2
Pages: 145 - 153
Abstract

Molecular dynamics simulations of polyelectrolyte poly(acrylic acid) at infinitely dilute conditions in aqueous solutions containing up to 6 vol% ethanol were performed with explicit solvent and counter-ion description for varying degree of neutralisation. In the range of ethanol concentration employed, this study shows a swelling in the case of non-ionised chain, chain collapse for 25% ionised system, minimal swelling for 50% ionised chain and no significant change in conformation for 75-100% ionised chains. Ethanol interacts with non-ionised residues via hydrogen bonding and is found to be dominant in the solvation cage surrounding them, whereas no such interaction is seen with ionised residues. Thus, chains with higher charge densities show a preference for the aqueous environment in comparison to ethanol and hydrogen bonding to water is unaltered. For chains with lower charge density, a reduction in the hydrogen bonding with water is seen with an increase in ethanol concentration. © 2013 Taylor & Francis.

About the journal
JournalMolecular Simulation
ISSN08927022
Open AccessNo
Concepts (18)
  •  related image
    ANIONIC POLY-ELECTROLYTES
  •  related image
    AQUEOUS
  •  related image
    Aqueous environment
  •  related image
    BINARY SOLVENTS
  •  related image
    Counterions
  •  related image
    ETHANOL CONCENTRATIONS
  •  related image
    Explicit solvents
  •  related image
    Molecular dynamics simulations
  •  related image
    NEUTRALISATION
  •  related image
    Poly(acrylic acid )
  •  related image
    WATER-ETHANOL
  •  related image
    Carboxylic acids
  •  related image
    Ethanol
  •  related image
    Hydrogen bonds
  •  related image
    Ionization
  •  related image
    Molecular dynamics
  •  related image
    Polyelectrolytes
  •  related image
    Organic solvents