The transport of nanoparticles in confined geometries plays a crucial role in several technological applications ranging from nanopore sensors to filtration membranes. Here we describe a Brownian approach to simulate the motion of a rigid-body nanoparticle of an arbitrary shape under confinement. A quaternion formulation is used for the nanoparticle orientation, and the corresponding overdamped Langevin equation, completed by the proper fluctuation-dissipation relation, is derived. The hydrodynamic mobility matrix is obtained via dissipative particle dynamics simulation equipped with a new method for enforcing the no-slip boundary condition for curved moving solid-liquid interfaces. As an application, we analyzed the motion of a nanoparticle in a cylindrical channel under the action of external fields. We show that both axial effective diffusion and rotational diffusion decrease with confinement.

Gubbiotti, A., Chinappi, M., Casciola, C.m. (2019). Confinement effects on the dynamics of a rigid particle in a nanochannel. PHYSICAL REVIEW. E, 100(5), 053307 [10.1103/PhysRevE.100.053307].

Confinement effects on the dynamics of a rigid particle in a nanochannel

Chinappi M.;
2019-01-01

Abstract

The transport of nanoparticles in confined geometries plays a crucial role in several technological applications ranging from nanopore sensors to filtration membranes. Here we describe a Brownian approach to simulate the motion of a rigid-body nanoparticle of an arbitrary shape under confinement. A quaternion formulation is used for the nanoparticle orientation, and the corresponding overdamped Langevin equation, completed by the proper fluctuation-dissipation relation, is derived. The hydrodynamic mobility matrix is obtained via dissipative particle dynamics simulation equipped with a new method for enforcing the no-slip boundary condition for curved moving solid-liquid interfaces. As an application, we analyzed the motion of a nanoparticle in a cylindrical channel under the action of external fields. We show that both axial effective diffusion and rotational diffusion decrease with confinement.
2019
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore ING-IND/06 - FLUIDODINAMICA
English
Con Impact Factor ISI
Gubbiotti, A., Chinappi, M., Casciola, C.m. (2019). Confinement effects on the dynamics of a rigid particle in a nanochannel. PHYSICAL REVIEW. E, 100(5), 053307 [10.1103/PhysRevE.100.053307].
Gubbiotti, A; Chinappi, M; Casciola, Cm
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/243825
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