Molecular dynamics simulations on the ionic current through charged nanopores
作者： J M Xue , X Q Zou , Y B Xie , Y G Wang
DOI: 10.1088/0022-3727/42/10/105308
关键词:
摘要: Molecular dynamics (MD) simulation was performed to investigate the ionic current through charged nanopores, and results were compared with calculation of Poisson-Nernst-Planck (PNP) equations based on continuum theory. Results show that obtained by MD is lower than calculated PNP equations, discrepancy depends surface charge density nanopores. Also, shows contribution electro-osmotic flow effect could be 10% higher solving equations. Since do not take pore wall into consideration, we suggest adjusting diffusion coefficient in can obtain more accurate when calculating
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A Wolf, N Reber, P Yu Apel, BE Fischer, R Spohr, None, Electrolyte transport in charged single ion track capillaries Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. ,vol. 105, pp. 291- 293 ,(1995) , 10.1016/0168-583X(95)00577-3
Qi Liu, Yugang Wang, Wei Guo, Hang Ji, Jianming Xue, Qi Ouyang, Asymmetric properties of ion transport in a charged conical nanopore Physical Review E. ,vol. 75, pp. 051201- ,(2007) , 10.1103/PHYSREVE.75.051201
Javier Cervera, Birgitta Schiedt, Reinhard Neumann, Salvador Mafé, Patricio Ramírez, Ionic conduction, rectification, and selectivity in single conical nanopores. Journal of Chemical Physics. ,vol. 124, pp. 104706- 104706 ,(2006) , 10.1063/1.2179797
Wonpil Im, Benoı̂t Roux, Ion permeation and selectivity of OmpF porin: a theoretical study based on molecular dynamics, Brownian dynamics, and continuum electrodiffusion theory. Journal of Molecular Biology. ,vol. 322, pp. 851- 869 ,(2002) , 10.1016/S0022-2836(02)00778-7
D. Chen, J. Lear, B. Eisenberg, Permeation through an open channel: Poisson-Nernst-Planck theory of a synthetic ionic channel Biophysical Journal. ,vol. 72, pp. 97- 116 ,(1997) , 10.1016/S0006-3495(97)78650-8
Reto B. Schoch, Philippe Renaud, Ion transport through nanoslits dominated by the effective surface charge Applied Physics Letters. ,vol. 86, pp. 253111- ,(2005) , 10.1063/1.1954899
ISTVÁN SZALÁI, KWONG-YU CHAN, YUK WAI TANG, Diffusivity and conductivity of a primitive model electrolyte in a nanopore Molecular Physics. ,vol. 99, pp. 309- 314 ,(2001) , 10.1080/00268970010013391
Hyonseok Hwang, George C. Schatz, Mark A. Ratner, Incorporation of inhomogeneous ion diffusion coefficients into kinetic lattice grand canonical monte carlo simulations and application to ion current calculations in a simple model ion channel. Journal of Physical Chemistry A. ,vol. 111, pp. 12506- 12512 ,(2007) , 10.1021/JP075838O
R. Qiao, N. R. Aluru, Atypical Dependence of Electroosmotic Transport on Surface Charge in a Single-wall Carbon Nanotube Nano Letters. ,vol. 3, pp. 1013- 1017 ,(2003) , 10.1021/NL034236N
Li-Jing Cheng, L Jay Guo, None, Rectified Ion Transport through Concentration Gradient in Homogeneous Silica Nanochannels Nano Letters. ,vol. 7, pp. 3165- 3171 ,(2007) , 10.1021/NL071770C