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A quasi-continuum multi-scale theory for self-diffusion and fluid ordering in nanochannel flows
dc.creator | Giannakopoulos, A. E. | en |
dc.creator | Sofos, F. | en |
dc.creator | Karakasidis, T. E. | en |
dc.creator | Liakopoulos, A. | en |
dc.date.accessioned | 2015-11-23T10:27:59Z | |
dc.date.available | 2015-11-23T10:27:59Z | |
dc.date.issued | 2014 | |
dc.identifier | 10.1007/s10404-014-1390-2 | |
dc.identifier.issn | 1613-4982 | |
dc.identifier.uri | http://hdl.handle.net/11615/27869 | |
dc.description.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. | en |
dc.source | Microfluidics and Nanofluidics | en |
dc.source.uri | <Go to ISI>://WOS:000345389900005 | |
dc.subject | Quasi-continuum theory | en |
dc.subject | Molecular dynamics | en |
dc.subject | Self-diffusion equation | en |
dc.subject | Nanochannel flows | en |
dc.subject | Fluid ordering | en |
dc.subject | Density profile oscillations | en |
dc.subject | MOLECULAR-DYNAMICS SIMULATION | en |
dc.subject | SPINODAL DECOMPOSITION | en |
dc.subject | NONUNIFORM | en |
dc.subject | SYSTEM | en |
dc.subject | FREE ENERGY | en |
dc.subject | Nanoscience & Nanotechnology | en |
dc.subject | Instruments & Instrumentation | en |
dc.subject | Physics, | en |
dc.subject | Fluids & Plasmas | en |
dc.title | A quasi-continuum multi-scale theory for self-diffusion and fluid ordering in nanochannel flows | en |
dc.type | journalArticle | en |
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