Molecular dynamics simulation of a pressure-driven liquid transport process in a cylindrical nanopore using two self-adjusting plates

TY - JOUR

T1 - Molecular dynamics simulation of a pressure-driven liquid transport process in a cylindrical nanopore using two self-adjusting plates

AU - Huang, Cunkui

AU - Nandakumar, K.

AU - Choi, Phillip Y.K.

AU - Kostiuk, Larry W.

N1 - Funding Information: The financial support from NSERC for three of the authors (P.C., K.N., and L.W.) is gratefully acknowledged. One of the authors (C.H.) thanks the financial support from the Ph.D Scholarship of the University of Alberta and the NSERC Postgraduate Scholarship of Canada. The authors thank D. Y. Kwok for using his computers and giving C.H. help.

PY - 2006/6/21

Y1 - 2006/6/21

N2 - Fluid transport through a nanopore in a membrane was investigated by using a novel molecular dynamics approach proposed in this study. The advantages of this method, relative to dual-control-volume grand-canonical molecular dynamics method, are that it eliminates disruptions to the system dynamics that are normally created by inserting or deleting particles from control volumes, and that it functions well for dense systems due to the number of particles being fixed in the system. Using the proposed method, we examined liquid argon transport through a nanopore by performing nonequilibrium molecular dynamics (NEMD) simulations under different back pressures. Validation of the code was performed by comparing simulation results to published experimental data obtained under equilibrium conditions. NEMD results show that constant pressure difference across the membrane was readily achieved.

AB - Fluid transport through a nanopore in a membrane was investigated by using a novel molecular dynamics approach proposed in this study. The advantages of this method, relative to dual-control-volume grand-canonical molecular dynamics method, are that it eliminates disruptions to the system dynamics that are normally created by inserting or deleting particles from control volumes, and that it functions well for dense systems due to the number of particles being fixed in the system. Using the proposed method, we examined liquid argon transport through a nanopore by performing nonequilibrium molecular dynamics (NEMD) simulations under different back pressures. Validation of the code was performed by comparing simulation results to published experimental data obtained under equilibrium conditions. NEMD results show that constant pressure difference across the membrane was readily achieved.

UR - http://www.scopus.com/inward/record.url?scp=33745292969&partnerID=8YFLogxK

U2 - 10.1063/1.2209236

DO - 10.1063/1.2209236

M3 - 文章

C2 - 16821935

AN - SCOPUS:33745292969

SN - 0021-9606

VL - 124

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 23

M1 - 234701

ER -