Contribution to a book

FZJ-2021-05237

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png From the Atomistic to the Macromolecular Scale: Distinct Simulation Approaches for Polyelectrolyte Solutions

Andreoni, W. (Editor) ; Yip, S. (Editor) ; Smiatek, J. ; Holm, C. (Corresponding author)

2018
Springer International Publishing Cham

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Please use a persistent id in citations: doi:10.1007/978-3-319-42913-7_33-1

Abstract: Polyelectrolytes reveal interesting properties in solution. At short length scales,the dissociation of counterions is heavily affected by the chemical structure of thepolyelectrolyte, the properties of the solution, and specific ion effects. At largerlength 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 presentdistinct simulation approaches to study the corresponding effects at differentlength scales in more detail. Whereas at short length scales, atomistic moleculardynamics simulation is often the method of choice, semi-coarse-grained and coarse-grained models with a lower level of details reveal their benefits at largerlength scales.

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Contributing Institute(s):

1. Helmholtz-Institut Münster Ionenleiter für Energiespeicher (IEK-12)

Research Program(s):

1. 1221 - Fundamentals and Materials (POF4-122) (POF4-122)

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