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Monte Carlo Studies in Polyelectrolyte Solutions: Structure and Thermodynamics

  • Claudio F. NarambuenaEmail author
  • Ezequiel P. M. Leiva
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Part of the Engineering Materials book series (ENG.MAT.)

Abstract

In this chapter, we summarize the basic knowledge required to implement Monte Carlo simulations applied to the study of polyelectrolytes in solution. We describe the coarse-grain model used, which emphasizes on electrostatic and excluded volume interactions. The basic foundations of statistical mechanics required to understand the implementation of this method are developed in detail. We also describe the special Monte Carlo moves required to achieve the efficient relaxation of polyelectrolyte chains. Finally, we present some results obtained for the structure of polyelectrolyte chains, counterion condensation (along with comparison with experimental results), and the morphology of polyelectrolyte complexes.

Keywords

Partition Function Persistence Length Polyelectrolyte Complex Trial Move Chain Stiffness 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer International Publishing Switzerland 2014

Authors and Affiliations

  • Claudio F. Narambuena
    • 1
    • 2
    Email author
  • Ezequiel P. M. Leiva
    • 1
  1. 1.Departamento de Matemática y Física, Facultad de Ciencias QuímicasUniversidad Nacional de CórdobaCórdobaArgentina
  2. 2.Department of Biomedical EngineeringNorthwestern UniversityEvanstonUSA

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