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Pure and Applied Chemistry

The Scientific Journal of IUPAC

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

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1365-3075
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Volume 86, Issue 2 (Feb 2014)

Issues

Solvation of a sponge-like geometry

Myfanwy E. Evans / Roland Roth
Published Online: 2014-02-05 | DOI: https://doi.org/10.1515/pac-2014-5027

Abstract

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

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About the article

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, ISSN (Online) 1365-3075, ISSN (Print) 0033-4545, DOI: https://doi.org/10.1515/pac-2014-5027.

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