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

The Journal of Physical Chemistry. B
Lisa B WeissM 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 a...Continue Reading

References

Sep 9, 2004·The Journal of Chemical Physics·J Dzubiella, J-P Hansen
Jan 18, 2006·Chemistry : a European Journal·De-Liang Long, Leroy Cronin
Jul 13, 2006·The Journal of Physical Chemistry. a·Xavier LópezJosep M Poblet
Oct 10, 2006·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·J T Padding, A A Louis
Dec 6, 2006·The Journal of Chemical Physics·Laurent JolyLydéric Bocquet
May 31, 2008·The Journal of Physical Chemistry. B·Damien Laage, James T Hynes
Jul 2, 2008·The Journal of Physical Chemistry. B·Frédéric LeroyJosep Bonet Avalos
Jul 2, 2010·The Journal of Chemical Physics·Stefano BernardiFederico Frascoli
Dec 7, 2011·The Journal of Physical Chemistry. B·Joseph A MorroneB J Berne
Jun 29, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Sami TaziBenjamin Rotenberg
Mar 8, 2013·The Journal of Chemical Physics·Xin Yong, Lucy T Zhang
Sep 26, 2013·The Journal of Physical Chemistry. B·Douwe Jan Bonthuis, Roland R Netz
Feb 12, 2014·The Journal of Chemical Physics·Sergio De LucaPeter J Daivis
Jun 9, 2014·The Journal of Chemical Physics·Hiroaki YoshidaJean-Louis Barrat
Feb 12, 2015·Chemical Society Reviews·W J StarkA Hafner
Jun 15, 2016·Physical Review. E·Yoshiki Ishii, Norikazu Ohtori
Apr 24, 2017·The Journal of Chemical Physics·Pep Español, Patrick B Warren

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