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Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes

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Multiscale Molecular Methods in Applied Chemistry

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 307))

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.

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Notes

  1. 1.

    The results discussed here were produced with the version 3.9.2 of the CPMD code. CPMD, Copyright IBM Corp. 1990–2004, Copyright MPI für Festkörperforschung Stuttgart 1997–2001/http://www.cpmd.org.

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Acknowledgements

The authors acknowledge fruitful collaborations with Dmytro Antypov, Juan J. Cerda, Dominik Fritz, Berk Hess, Stefan Kesselheim, Vagelis Harmandaris, Kurt Kremer, Hanjo Limbach, Christine Peter, Baofu Qiao, Marcello Sega, Sandeep Tyagi, and Alessandra Villa. Funding from a Volkswagen grant, the SFB 625 TP:C5, DFG grant Ho/1108-17, and DFG Clusters of Excellence 259 and 581 is gratefully acknowledged.

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Authors and Affiliations

  1. Max-Planck Institute for Polymer Research, Ackermannweg 10, 55128, Mainz, Germany

    Luigi Delle Site

  2. Institute for Computational Physics, Universität Stuttgart, Pfaffenwaldring 27, 70569, Stuttgart, Germany

    Christian Holm

  3. Center of Smart Interfaces, Technische Universität Darmstadt, Petersenstrasse 32, 64287, Darmstadt, Germany

    Nico F. A. van der Vegt

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  1. Luigi Delle Site
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  2. Christian Holm
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  3. Nico F. A. van der Vegt
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Correspondence to Luigi Delle Site , Christian Holm or Nico F. A. van der Vegt .

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Editors and Affiliations

  1. Wilhelm-Oswald Institut für, Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstr. 2, Leipzig, 04103, Germany

    Barbara Kirchner

  2. , Lehrstuhl für Thermodynamik und Energiet, Universität Paderborn, Warburger Str. 100, Paderborn, 33098, Germany

    Jadran Vrabec

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Site, L.D., Holm, C., van der Vegt, N.F.A. (2011). Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes. In: Kirchner, B., Vrabec, J. (eds) Multiscale Molecular Methods in Applied Chemistry. Topics in Current Chemistry, vol 307. Springer, Berlin, Heidelberg. https://doi.org/10.1007/128_2011_168

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