Abstract
Polyelectrolytes reveal interesting properties in solution. At short length scales, the dissociation of counterions is heavily affected by the chemical structure of the polyelectrolyte, the properties of the solution, and specific ion effects. At larger length scales, the structure of polyelectrolyte solutions is dominated by long-range interactions. In the special case of dissolved polyanions and polycations, polyelectrolyte complexes or multilayers can form. In this review we present distinct simulation approaches to study the corresponding effects at different length scales in more detail. Whereas at short length scales, atomistic molecular dynamics simulation is often the method of choice, semi-coarse-grained and coarse-grained models with a lower level of details reveal their benefits at larger length scales.
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