Comparative study between continuum and atomistic approaches of liquid flow through a finite length cylindrical nanopore

TY - JOUR

T1 - Comparative study between continuum and atomistic approaches of liquid flow through a finite length cylindrical nanopore

AU - Huang, Cunkui

AU - Choi, Phillip Y.K.

AU - Nandakumar, K.

AU - Kostiuk, Larry W.

N1 - Funding Information: The financial support from NSERC for three of the authors (K.N, P.Y.K.C. and L.W.K.) is gratefully acknowledged. Another author (C.H.) thanks the financial support from the Ph.D Scholarship of the University of Alberta and the Postgraduate Scholarship from NSERC.

PY - 2007

Y1 - 2007

N2 - Steady state pressure driven flow of liquid argon through a finite length cylindrical nanopore was investigated numerically by classical Navier-Stokes (NS) hydrodynamic models and nonequilibrium molecular dynamics (MD) simulations. In both approaches, the nanopore was nominally 2.2 nm in diameter and 6 nm long. For the MD simulations, the intermolecular properties of the walls were specified independently from the liquid. Comparisons between the approaches were made in terms of the gross feature of total flow rate through the nanopore, as well as the more refined considerations of the spatial distributions of pressure, density, and velocity. The results showed that for the NS equations to predict the same trends in total flow rate with increasing pressure difference as the MD simulation, submodels for variations in density and viscosity with pressure are needed to be included. The classical NS boundary conditions quantitatively agreed with the flow rate predictions from MD simulations only under the condition of having a neutral-like solid-liquid interaction. Under these conditions, the NS and MD models also agreed well in streamwise distributions of pressure, density, and velocity, but not in the radial direction.

AB - Steady state pressure driven flow of liquid argon through a finite length cylindrical nanopore was investigated numerically by classical Navier-Stokes (NS) hydrodynamic models and nonequilibrium molecular dynamics (MD) simulations. In both approaches, the nanopore was nominally 2.2 nm in diameter and 6 nm long. For the MD simulations, the intermolecular properties of the walls were specified independently from the liquid. Comparisons between the approaches were made in terms of the gross feature of total flow rate through the nanopore, as well as the more refined considerations of the spatial distributions of pressure, density, and velocity. The results showed that for the NS equations to predict the same trends in total flow rate with increasing pressure difference as the MD simulation, submodels for variations in density and viscosity with pressure are needed to be included. The classical NS boundary conditions quantitatively agreed with the flow rate predictions from MD simulations only under the condition of having a neutral-like solid-liquid interaction. Under these conditions, the NS and MD models also agreed well in streamwise distributions of pressure, density, and velocity, but not in the radial direction.

UR - http://www.scopus.com/inward/record.url?scp=34250737354&partnerID=8YFLogxK

U2 - 10.1063/1.2739541

DO - 10.1063/1.2739541

M3 - 文章

AN - SCOPUS:34250737354

SN - 0021-9606

VL - 126

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 22

M1 - 224702

ER -