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| Content Provider | Royal Society of Chemistry (RSC) |
|---|---|
| Author | Chudoba, Richard Dzubiella, Joachim Kim, Won Kyu Palczynski, Karol Kanduč, Matej Roa, Rafael |
| Copyright Year | 2017 |
| Abstract | Thermoresponsive polymer architectures have become integral building blocks of ‘smart’ functional materials in modern applications. For a large range of developments, e.g. for drug delivery or nanocatalytic carrier systems, the selective adsorption and partitioning of molecules (ligands or reactants) inside the polymeric matrix are key processes that have to be controlled and tuned for the desired material function. In order to gain insights into the nanoscale structure and binding details in such systems, we here employ molecular dynamics simulations of the popular poly(N-isopropylacrylamide) (PNIPAM) polymer in explicit water in the presence of various representative solute types with a focus on aromatic model reactants. We study a single polymer chain and explore the influence of its elongation, stereochemistry, and temperature on the solute binding affinities. While we find that the excess adsorption generally increases with the size of the solute, the temperature-dependent affinity to the chain is highly solute specific and has a considerable dependence on the polymer elongation (i.e. polymer swelling state). We elucidate the molecular mechanisms of the selective binding in detail and eventually present how the results can be extrapolated to macroscopic partitioning of the solutes in swollen polymer architectures, such as hydrogels. |
| Starting Page | 5906 |
| Ending Page | 5916 |
| Page Count | 11 |
| File Format | HTM / HTML PDF |
| ISSN | 14639076 |
| Volume Number | 19 |
| Issue Number | 8 |
| Journal | Physical Chemistry Chemical Physics |
| DOI | 10.1039/c6cp08366h |
| Language | English |
| Publisher | Royal Society of Chemistry |
| Access Restriction | Open |
| Subject Keyword | Poly(N-isopropylacrylamide) Adsorption Dependent and independent variables Selective adsorption Molecular dynamics Polymer Integral Extracellular matrix Drug delivery Stereochemistry |
| Content Type | Text |
| Resource Type | Article |
| Subject | Physics and Astronomy Physical and Theoretical Chemistry |
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