| Autor: |
Grunewald, Fabian, Rossi, Giulia, de Vries, Alex H., Marrink, Siewert J., Monticelli, Luca |
| Rok vydání: |
2019 |
| Předmět: |
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| Zdroj: |
Journal of Physical Chemistry B 2018, 122, 7436 |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1021/acs.jpcb.8b04760 |
| Popis: |
Motivated by the deficiencies of the previous MARTINI models of poly(ethylene oxide) (PEO), we present a new model featuring a high degree of transferability. The model is parametrized on (a) a set of 8 free energies of transfer of dimethoxyethane (PEO dimer) from water to solvents of varying polarity; (b) the radius of gyration in water at high dilution; and (c) matching angle and dihedral distributions from atomistic simulations. We demonstrate that our model behaves well in five different areas of application: (1) it produces accurate densities and phase behavior or small PEO oligomers and water mixtures; (2) it yields chain dimensions in good agreement with the experiment in three different solvents (water, diglyme, and benzene) over a broad range of molecular weights (1.2 kg/mol to 21 kg/mol); (3) it reproduces qualitatively the structural features of lipid bilayers containing PEGylated lipids in the brush and mushroom regime; (4) it is able to reproduce the phase behavior of several PEO-based nonionic surfactants in water; and (5) it can be combined with the existing MARTINI PS to model PS/PEO block copolymers. Overall, the new PEO model outperforms previous models and features a high degree of transferability. |
| Databáze: |
arXiv |
| Externí odkaz: |
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