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Pure and Applied Chemistry

The Scientific Journal of IUPAC

Ed. by Burrows, Hugh / Weir, Ron / Stohner, Jürgen

12 Issues per year

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Rank 60 out of 163 in category Chemistry, Multidisciplinary in the 2015 Thomson Reuters Journal Citation Report/Science Edition

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Solvation of a sponge-like geometry

Myfanwy E. Evans
  • Institut für Theoretische Physik, Universität Tübingen, Germany
  • :
/ Roland Roth
  • Institut für Theoretische Physik, Universität Tübingen, Germany
Published Online: 2014-02-05 | DOI: https://doi.org/10.1515/pac-2014-5027


Periodic entanglements of filaments and networks, which resemble sponge-like materials, are often found as self-assembled materials. The interaction between the geometry of the assembly and a solvent in its interstices can dictate the geometric configuration of the structure as well as influence macroscopic properties such as swelling and mechanics. In this paper, we show the calculation of the solvation free energy as a function of the solute–solvent interaction from hydrophilic to hydrophobic, for a candidate entanglement of filaments. We do this using the morphometric approach to solvation free energy, a method that disentangles geometric properties from thermodynamic coefficients, which we compute via density functional theory.

Keywords: biomaterials; geometry; helical structures; solvation; sponge phases; structure–function; thermodynamics

Corresponding author: Myfanwy E. Evans, Institut für Theoretische Physik, Universität Erlangen-Nürnberg, Germany, e-mail:

Published Online: 2014-02-05

Published in Print: 2014-02-01

Citation Information: Pure and Applied Chemistry. Volume 86, Issue 2, Pages 173–179, ISSN (Online) 1365-3075, ISSN (Print) 0033-4545, DOI: https://doi.org/10.1515/pac-2014-5027, February 2014

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