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Monte Carlo simulation and molecular theory of tethered polyelectrolytes.

Publication ,  Journal Article
Hehmeyer, OJ; Arya, G; Panagiotopoulos, AZ; Szleifer, I
Published in: The Journal of chemical physics
June 2007

We investigate the structure of end-tethered polyelectrolytes using Monte Carlo simulations and molecular theory. In the Monte Carlo calculations we explicitly take into account counterions and polymer configurations and calculate electrostatic interaction using Ewald summation. Rosenbluth biasing, distance biasing, and the use of a lattice are all used to speed up Monte Carlo calculation, enabling the efficient simulation of the polyelectrolyte layer. The molecular theory explicitly incorporates the chain conformations and the possibility of counterion condensation. Using both Monte Carlo simulation and theory, we examine the effect of grafting density, surface charge density, charge strength, and polymer chain length on the distribution of the polyelectrolyte monomers and counterions. For all grafting densities examined, a sharp decrease in brush height is observed in the strongly charged regime using both Monte Carlo simulation and theory. The decrease in layer thickness is due to counterion condensation within the layer. The height of the polymer layer increases slightly upon charging the grafting surface. The molecular theory describes the structure of the polyelectrolyte layer well in all the different regimes that we have studied.

Duke Scholars

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

June 2007

Volume

126

Issue

24

Start / End Page

244902

Related Subject Headings

  • Static Electricity
  • Probability
  • Polymers
  • Monte Carlo Method
  • Molecular Conformation
  • Models, Theoretical
  • Models, Statistical
  • Models, Chemical
  • Ions
  • Humans
 

Citation

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Hehmeyer, O. J., Arya, G., Panagiotopoulos, A. Z., & Szleifer, I. (2007). Monte Carlo simulation and molecular theory of tethered polyelectrolytes. The Journal of Chemical Physics, 126(24), 244902. https://doi.org/10.1063/1.2747600
Hehmeyer, Owen J., Gaurav Arya, Athanassios Z. Panagiotopoulos, and Igal Szleifer. “Monte Carlo simulation and molecular theory of tethered polyelectrolytes.The Journal of Chemical Physics 126, no. 24 (June 2007): 244902. https://doi.org/10.1063/1.2747600.
Hehmeyer OJ, Arya G, Panagiotopoulos AZ, Szleifer I. Monte Carlo simulation and molecular theory of tethered polyelectrolytes. The Journal of chemical physics. 2007 Jun;126(24):244902.
Hehmeyer, Owen J., et al. “Monte Carlo simulation and molecular theory of tethered polyelectrolytes.The Journal of Chemical Physics, vol. 126, no. 24, June 2007, p. 244902. Epmc, doi:10.1063/1.2747600.
Hehmeyer OJ, Arya G, Panagiotopoulos AZ, Szleifer I. Monte Carlo simulation and molecular theory of tethered polyelectrolytes. The Journal of chemical physics. 2007 Jun;126(24):244902.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

June 2007

Volume

126

Issue

24

Start / End Page

244902

Related Subject Headings

  • Static Electricity
  • Probability
  • Polymers
  • Monte Carlo Method
  • Molecular Conformation
  • Models, Theoretical
  • Models, Statistical
  • Models, Chemical
  • Ions
  • Humans