Investigation of entrance and exit effects on liquid transport through a cylindrical nanopore

TY - JOUR

T1 - Investigation of entrance and exit effects on liquid transport through a cylindrical nanopore

AU - Huang, Cunkui

AU - Choi, Phillip Y.K.

AU - Nandakumar, K.

AU - Kostiuk, Larry W.

PY - 2008

Y1 - 2008

N2 - The entrance and exit effects on liquid transport through a nano-sized cylindrical pore under different solid wall-liquid interactions were studied by comparing molecular dynamics (MD) results of a finite length nanopore in a membrane with those of an infinite length one. The liquid transport through a finite length nanopore in a membrane was carried out by using a pressure-driven non-equilibrium molecular dynamics (NEMD) method proposed by Huang et al. [C. Huang, K. Nandakumar, P. Choi and L. W. Kostiuk, J. Chem. Phys., 2006, 124, 234701]. The fluid motion through an infinite length nanopore, which had the same cross-stream dimension as the finite length channel in the membrane, but with periodic boundary conditions in the stream-wise direction, was carried out by using the external-field driven NEMD approach [J. Koplik, J. R. Bavanar and J. F. Willemsen, Phys. Rev. Lett., 1988, 60, 1282]. The NEMD results show that the pressure and density distributions averaged over the channel in the radial direction in both finite and infinite length channels are similar, but the radial distributions of the stream-wise velocity were significantly different when the solid wall was repulsive. The entrance and exit effects lead to a decrease in flow rate at about 39% for the repulsive wall and 6% for the neutral-like wall.

AB - The entrance and exit effects on liquid transport through a nano-sized cylindrical pore under different solid wall-liquid interactions were studied by comparing molecular dynamics (MD) results of a finite length nanopore in a membrane with those of an infinite length one. The liquid transport through a finite length nanopore in a membrane was carried out by using a pressure-driven non-equilibrium molecular dynamics (NEMD) method proposed by Huang et al. [C. Huang, K. Nandakumar, P. Choi and L. W. Kostiuk, J. Chem. Phys., 2006, 124, 234701]. The fluid motion through an infinite length nanopore, which had the same cross-stream dimension as the finite length channel in the membrane, but with periodic boundary conditions in the stream-wise direction, was carried out by using the external-field driven NEMD approach [J. Koplik, J. R. Bavanar and J. F. Willemsen, Phys. Rev. Lett., 1988, 60, 1282]. The NEMD results show that the pressure and density distributions averaged over the channel in the radial direction in both finite and infinite length channels are similar, but the radial distributions of the stream-wise velocity were significantly different when the solid wall was repulsive. The entrance and exit effects lead to a decrease in flow rate at about 39% for the repulsive wall and 6% for the neutral-like wall.

UR - http://www.scopus.com/inward/record.url?scp=37249017128&partnerID=8YFLogxK

U2 - 10.1039/b709575a

DO - 10.1039/b709575a

M3 - 文章

C2 - 18075698

AN - SCOPUS:37249017128

SN - 1463-9076

VL - 10

SP - 186

EP - 192

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 1

ER -