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

作者：Giannakopoulos Antonios E; Sofos Filippos; Karakasidis Theodoros E^*; Liakopoulos Antonios

来源：Microfluidics and Nanofluidics, 2014, 17(6): 1011-1023.

DOI：10.1007/s10404-014-1390-2

• Quasi-continuum theory
• Molecular dynamics
• Self-diffusion equation
• Nanochannel flows
• Fluid ordering
• Density profile oscillations

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.

• 出版日期2014-12