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Erschienen in:
First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes Kapitel lesen Erstes Kapitel lesen

2012 | OriginalPaper | Buchkapitel

Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes

verfasst von : Luigi Delle Site, Christian Holm, Nico F. A. van der Vegt

Erschienen in: Multiscale Molecular Methods in Applied Chemistry

Verlag: Springer Berlin Heidelberg

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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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Vorheriges Kapitel Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields
Nächstes Kapitel Coarse-Grained Modeling for Macromolecular Chemistry
Fußnoten
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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Metadaten
Titel
Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes
verfasst von
Luigi Delle Site
Christian Holm
Nico F. A. van der Vegt
Copyright-Jahr
2012
Verlag
Springer Berlin Heidelberg
Buch
Multiscale Molecular Methods in Applied Chemistry

Print ISBN: 978-3-642-24967-9

Electronic ISBN: 978-3-642-24968-6

Copyright-Jahr: 2012

DOI
https://doi.org/10.1007/128_2011_168