Maiti, Prabal K and Messina, Rene (2008) Counterion Distribution and \zeta -Potential in PAMAM Dendrimer. In: Macromolecules, 41 (13). pp. 5002-5006.
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Using several hundred nanosecond long fully atomistic molecular dynamics simulations, we investigate the monomer and counterion local concentrations in poly amido amide (PAMAM) dendrimer systems for various generations at neutral pH. We also calculate the \zeta potential as a function of dendrimer generation. It is found that the \zeta potential increases with dendrimer generation, but slowly at high generation. The \zeta potential behavior is remarkably well reproduced when employing Monte Carlo simulations and the Poisson-Boltzmann theory for colloidal particles with size and effective charge of the dendrimer as relevant input parameters from the fully atomistic simulations.
|Item Type:||Journal Article|
|Additional Information:||Copyright of this article belongs to American Chemical Society.|
|Department/Centre:||Division of Physical & Mathematical Sciences > Physics|
|Date Deposited:||31 Jul 2008|
|Last Modified:||19 Sep 2010 04:48|
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