%0 Book Section %1 Smiatek2018 %A Smiatek, Jens %A Holm, Christian %B Handbook of Materials Modeling : Methods: Theory and Modeling %C Cham %D 2018 %E Andreoni, Wanda %E Yip, Sidney %I Springer International Publishing %K dfg exc310 icp sfb716 %P 1--15 %R 10.1007/978-3-319-42913-7_33-1 %T From the Atomistic to the Macromolecular Scale: Distinct Simulation Approaches for Polyelectrolyte Solutions %U https://doi.org/10.1007/978-3-319-42913-7_33-1 %X 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. %@ 978-3-319-42913-7

@inbook{Smiatek2018, 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.}, added-at = {2023-09-11T22:27:33.000+0200}, address = {Cham}, author = {Smiatek, Jens and Holm, Christian}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2d3039a590df3f1ac383b7758d26a2501/lorisburth}, booktitle = {Handbook of Materials Modeling : Methods: Theory and Modeling}, doi = {10.1007/978-3-319-42913-7_33-1}, editor = {Andreoni, Wanda and Yip, Sidney}, interhash = {272fffeca2c42015345ea1f54ac561b0}, intrahash = {d3039a590df3f1ac383b7758d26a2501}, isbn = {978-3-319-42913-7}, keywords = {dfg exc310 icp sfb716}, pages = {1--15}, publisher = {Springer International Publishing}, timestamp = {2023-09-11T22:27:33.000+0200}, title = {From the Atomistic to the Macromolecular Scale: Distinct Simulation Approaches for Polyelectrolyte Solutions}, url = {https://doi.org/10.1007/978-3-319-42913-7_33-1}, year = 2018 }