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New seminar on 1st March by Miroslava Nedyalkova

This Friday (1st March)  there will be a IQTC-UB seminar given by Miroslava Nedyalkova (University of Sofia, Bulgaria) and entitled

“Molecular dynamics simulation of the spherical electrical double layer of a soft nanoparticle: Effect of the surface charge and counterion valence”

The seminar will be held in the Sala d´Actes in the department of Physical Chemistry at 12:00.


“Molecular dynamics simulations were performed to study the ion and water distribution around a spherical charged nanoparticle. A soft nanoparticle model was designed using a set of hydrophobic interaction sites distributed in six concentric spherical layers. In order to simulate the effect of charged functionalyzed groups on the nanoparticle surface, a set of charged sites were distributed in the outer layer.
Four charged nanoparticle models, were studied in NaCl and CaCl2 salt solutions at 1 M and 0.1 M concentrations to evaluate the effect of the surface charge, counterion valence, and concentration of added salt. The manner of distributing the surface charge in the nanoparticle (uniformly over all surface sites or discretely over a limited set of randomly selected sites) considerably affects the distribution of counterions in the proximities of the nanoparticle surface.”