Multiscale approaches and perspectives to modeling aqueous electrolytes and polyelectrolytes

Top Curr Chem. 2012:307:251-94. doi: 10.1007/128_2011_168.

Abstract

We review recent work on scale-bridging modeling approaches applied to aqueous electrolytes and polyelectrolytes, connecting the local quantum chemical details to classical statistical and thermodynamics properties. We discuss solvation and pairing of ions in water, ways to include solvent degrees of freedom in effective ion-ion interactions, and coarse-grained simulations of polyelectrolytes including dielectric boundary effects.

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Chemistry, Physical*
  • Computer Simulation
  • Electrolytes / chemistry
  • Ions / chemistry
  • Models, Molecular*
  • Quantum Theory
  • Solutions / chemistry
  • Solvents / chemistry*
  • Thermodynamics
  • Water / chemistry*

Substances

  • Electrolytes
  • Ions
  • Solutions
  • Solvents
  • Water