Modeling Gel Swelling Equilibrium in the Mean Field: From Explicit to Poisson-Boltzmann Models
| Autor: | Patrick Kreissl, Kai Szuttor, Jonas Landsgesell, Christian Holm, David Sean |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
chemistry.chemical_classification
Physics General Physics and Astronomy Charge (physics) Polymer Electrolyte Mechanics Poisson–Boltzmann equation 01 natural sciences Condensed Matter::Soft Condensed Matter Molecular dynamics chemistry Chain (algebraic topology) Mean field theory 0103 physical sciences medicine Swelling medicine.symptom 010306 general physics |
| Zdroj: | Physical review letters. 122(20) |
| ISSN: | 1079-7114 |
| Popis: | We develop a double mean-field theory for charged macrogels immersed in electrolyte solutions in the spirit of the cell model approach. We first demonstrate that the equilibrium sampling of a single explicit coarse-grained charged polymer in a cell yields accurate predictions of the swelling equilibrium if the geometry is suitably chosen and all pressure contributions have been incorporated accurately. We then replace the explicit flexible chain by a suitably modeled penetrable charged rod that allows us to compute all pressure terms within the Poisson-Boltzmann approximation. This model, albeit computationally cheap, yields excellent predictions of swelling equilibria under varying chain length, polymer charge fraction, and external reservoir salt concentrations when compared to coarse-grained molecular dynamics simulations of charged macrogels. We present an extension of the model to the experimentally relevant cases of $p\mathrm{H}$-sensitive gels. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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