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Coarse-grained simulations of polyelectrolyte complexes: MARTINI models for poly(styrene sulfonate) and poly(diallyldimethylammonium)

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Vögele,  Martin
Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Max Planck Society;
Institute for Computational Physics, University of Stuttgart, Stuttgart, Germany;

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Citation

Vögele, M., Holm, C., & Smiatek, J. (2015). Coarse-grained simulations of polyelectrolyte complexes: MARTINI models for poly(styrene sulfonate) and poly(diallyldimethylammonium). The Journal of Chemical Physics, 143, 243151-1-243151-8. doi:10.1063/1.4937805.


Cite as: https://hdl.handle.net/11858/00-001M-0000-002A-4823-D
Abstract
We present simulations of aqueous polyelectrolyte complexes with new MARTINI models for the charged polymers poly(styrene sulfonate) and poly(diallyldimethylammonium). Our coarse-grained polyelectrolyte models allow us to study large length and long time scales with regard to chemical details and thermodynamic properties. The results are compared to the outcomes of previous atomistic molecular dynamics simulations and verify that electrostaticproperties are reproduced by our MARTINI coarse-grained approach with reasonable accuracy. Structural similarity between the atomistic and the coarse-grained results is indicated by a comparison between the pair radial distribution functions and the cumulative number of surrounding particles. Our coarse-grained models are able to quantitatively reproduce previous findings like the correct charge compensation mechanism and a reduced dielectric constant of water. These results can be interpreted as the underlying reason for the stability of polyelectrolyte multilayers and complexes and validate the robustness of the proposed models.