Molecular dynamics simulations of the rotational and translational diffusion of a Janus rod-shaped nanoparticle

Journal of Physical Chemistry B. 2017. Vol. 121. P. 7133–7139.

Kharazmi A., Priezjev N.

Molecular dynamics simulations are carried out to study the translational and rotational diffusion of

a single Janus particle immersed in a dense Lennard-Jones fluid. We consider a spherical particle

with two hemispheres of different wettabilities. The analysis of the particle dynamics is based

on the time-dependent orientation tensor, particle displacement, as well as the translational and

angular velocity autocorrelation functions. It was found that both translational and rotational diffusion

coefficients increase with decreasing surface energy at the nonwetting hemisphere, provided that

the wettability of the other hemisphere remains unchanged. We also observed that in contrast to

homogeneous particles, the nonwetting hemisphere of the Janus particle tends to rotate in the

direction of the displacement vector during the rotational relaxation time.

Keywords: diffusion, Molecular Dynamics Simulations, nanoparticles, wetting phenomena

Publication based on the results of: Повышение точности и вычислительной эффективности атомистических и многомасштабных методов моделирования материалов (2017)