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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Acknowledgments
We thank Alexander Weyman, Martin Vögele, Anand Narayanan Krishnamoorthy, Florian Fahrenberger, Jonas Landsgesell, Kai Szuttor, Owen A. Hickey, Florian Weik, Tobias Rau, Stefan Kesselheim, Steffen Hardt, Tamal Roy, Andreas Wohlfarth, Klaus-Dieter Kreuer, Lars V. Schäfer, Paulo Telles de Souza, Johannes Zeman, Axel Arnold, Baofu Qiao, Juan J. Cerdà, Rafael Bordin, Rudi Podgornik, Burkhard Dünweg, and Siewert-Jan Marrink for valuable discussions. We thank the Deutsche Forschungsgemeinschaft for funding through AR593/7-1, HO/1108-22-1, HO/1108 26-1, and the Cluster of Excellence Simulation Technology (EXC 310) and the collaborative research center 716 (SFB 716).
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Smiatek, J., Holm, C. (2020). From the Atomistic to the Macromolecular Scale: Distinct Simulation Approaches for Polyelectrolyte Solutions. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-44677-6_33
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