A quasi-continuum multi-scale theory for self-diffusion and fluid ordering in nanochannel flows

A quasi-continuum multi-scale theory for self-diffusion and fluid o...

Journal: Microfluidics and Nanofluidics

Authors: Giannakopoulos, Antonios, Sofos, Filippos, Karakasidis, Theodoros, Liakopoulos, Antonios

Abstract

We present a quasi-continuum self-diffusion theory that can capture the ordering effects and the density variations that are predicted by non-equilibrium molecular dynamics (NEMD) in nanochannel flows. A number of properties that affect fluid ordering in NEMD simulations are extracted and compared with the quasi-continuum predictions. The proposed diffusion equation requires the classic diffusion coefficient D and a micro structural internal length g that relates directly to the shape of the molecular potential of the NEMD calculations. The quasi-continuum self-diffusion theory comes as an alternative to atomistic simulation, bridging the gap between continuum and atomistic behavior with classical hydrodynamic relations and reduces the computational burden as compared with fully atomistic simulations.

Views: 7

Tags: Density, Fluid, Nanochannel, Self-diffusion, equation, flows, modelling, multiscale, ordering, oscillations, More…profile

Comment

You need to be a member of The International NanoScience Community to add comments!

Join The International NanoScience Community

Next partner events of TINC

We are Media Partner of:

Welcome - about us

Welcome! Nanopaprika was cooked up by Hungarian chemistry PhD student in 2007. The main idea was to create something more personal than the other nano networks already on the Internet. Community is open to everyone from post-doctorial researchers and professors to students everywhere.

There is only one important assumption: you have to be interested in nano!

Nanopaprika is always looking for new partners, if you have any idea, contact me at editor@nanopaprika.eu

Dr. András Paszternák, founder of Nanopaprika

Publications by A. Paszternák:

Pd/Ni Synergestic Activity for Hydrogen Oxidation Reaction in Alkaline Conditions

The potential use of cellophane test strips for the quick determination of food colours

pH and CO2 Sensing by Curcumin-Coloured Cellophane Test Strip

Polymeric Honeycombs Decorated by Nickel Nanoparticles

Directed Deposition of Nickel Nanoparticles Using Self-Assembled Organic Template,

Organometallic deposition of ultrasmooth nanoscale Ni film,

Zigzag-shaped nickel nanowires via organometallic template-free route

Surface analytical characterization of passive iron surface modified by alkyl-phosphonic acid layers

Atomic Force Microscopy Studies of Alkyl-Phosphonate SAMs on Mica

Amorphous iron formation due to low energy heavy ion implantation in evaporated 57Fe thin films

Surface modification of passive iron by alkylphosphonic acid layers

Formation and structure of alkylphosphonic acid layers on passive iron

Structure of the nonionic surfactant triethoxy monooctylether C8E3 adsorbed at the free water surface, as seen from surface tension measurements and Monte Carlo simulations