Computation of the Hydrodynamic Radius of Charged Nanoparticles from Nonequilibrium Molecular Dynamics

Author(s)
Lisa Weiss, Vincent Dahirel, Virginie Marry, Marie Jardat
Abstract

We have used nonequilibrium molecular dynamics to simulate the flow of water molecules around a charged nanoparticle described at the atomic scale. These nonequilibrium simulations allowed us to compute the friction coefficient of the nanoparticle and then to deduce its hydrodynamic radius. We have compared two different strategies to thermostat the simulation box, since the low symmetry of the flow field renders the control of temperature non trivial. We show that both lead to an adequate control of the temperature of the system. To deduce the hydrodynamic radius of the nanoparticle we have employed a partial thermostat, which exploits the cylindrical symmetry of the flow field. Thereby, only a part of the simulation box far from the nanoparticle is thermostated. We have taken into account the finite concentration of the nanoparticle when calculating the friction force acting on it. We have focused on the case of polyoxometalate ions, which are inorganic charged nanoparticles. It appears that, for a given structure of the nanoparticle at the atomic level, the hydrodynamic radius significantly increases with the nanoparticles charge, a phenomenon that had not been quantified so far using molecular dynamics. The presence of an added salt only slightly modifies the hydrodynamic radius.

Organisation(s)
Computational and Soft Matter Physics
External organisation(s)
Université Paris IV - Paris-Sorbonne
Journal
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical
Volume
122
Pages
5940-5950
No. of pages
11
ISSN
1089-5647
DOI
https://doi.org/10.1021/acs.jpcb.8b01153
Publication date
05-2018
Peer reviewed
Yes
Austrian Fields of Science 2012
104005 Electrochemistry, 104017 Physical chemistry, 103006 Chemical physics, 103018 Materials physics
Keywords
ASJC Scopus subject areas
Materials Chemistry, Surfaces, Coatings and Films, Physical and Theoretical Chemistry
Portal url
https://ucris.univie.ac.at/portal/en/publications/computation-of-the-hydrodynamic-radius-of-charged-nanoparticles-from-nonequilibrium-molecular-dynamics(52c487af-98c5-472e-95e1-b19e98ba60d3).html