Stornes, Morten
Linse, Per
Dias, Rita S.
Monte Carlo Simulations of Complexation between Weak
Polyelectrolytes and a Charged Nanoparticle. Influence of Polyelectrolyte
Chain Length and Concentration
Complexation between
multiple weak polyacid chains and a positively
charged spherical nanoparticle has been studied by means of Monte
Carlo simulations. By considering titration curves, it is found that
variations in the polyacid chain length and concentration and the
polyacid-to-nanoparticle mixing ratio influence the ionization of
the system. For larger mixing ratios and longer chain lengths, the
titration curves start to exhibit complex shapes with multiple inflection
points. We also find that in some cases it is possible to differentiate
between free and adsorbed chains, based on the charge probability
distribution and the probability distribution of the gyration radius.
Furthermore, the adsorption of weak polyacids has been compared with
that of strong polyacids, and the fraction of adsorbed monomers is
found to be slightly larger for the strong polyacids. In addition,
the fraction of adsorbed chains can be much lower for the weak polyacids
due to their ability to concentrate charge in few chains.
Monte Carlo simulations;polyacid chain length;Monte Carlo Simulations;charge probability distribution;titration curves;Polyelectrolyte Chain Length
2017-07-21
https://acs.figshare.com/articles/journal_contribution/Monte_Carlo_Simulations_of_Complexation_between_Weak_Polyelectrolytes_and_a_Charged_Nanoparticle_Influence_of_Polyelectrolyte_Chain_Length_and_Concentration/5231158

10.1021/acs.macromol.7b00844.s001