Hierarchical multiscale computations of ion transport in synthetic nanopores

Sony Joseph, A. N. Chatterjee, N. R. Aluru

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

A hierarchical multiscale approach, which is employed to determine the ion transport in synthetic membrane nanopores, was described. Two level multiscale simulations were performed combining the continuum Poisson Nernst Planck (PNP) theory and Molecular dynamics (MD) simulations to obtain current-voltage characteristics of nanopores in a silicon dioxide membrane. Statistical analysis from MD simulations were used to obtain mobility and diffusion coefficient in SiO 2 nanopores 5nm in length and diameters of 3nm, 2nm, and 1.2nm in KCl and NaCl solutions. The results show that the mobility and diffusion coefficient decreases with decrease in diameter and is significantly different from the bulk especially for diameters less than 2nm.

Original languageEnglish (US)
Title of host publication2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts
PublisherInstitute of Electrical and Electronics Engineers Inc.
Pages127-128
Number of pages2
ISBN (Print)0780386493, 9780780386495
DOIs
StatePublished - 2004
Event2004 10th International Workshop on Computational Electronics: The Field of Computational Electronics - Looking Back and Looking Ahead, IEEE IWCE-10 2004, Abstracts - West Lafayette, IN, United States
Duration: Oct 24 2004Oct 27 2004

Publication series

Name2004 10th International Workshop on Computational Electronics, IEEE IWCE-10 2004, Abstracts

Other

Other2004 10th International Workshop on Computational Electronics: The Field of Computational Electronics - Looking Back and Looking Ahead, IEEE IWCE-10 2004, Abstracts
Country/TerritoryUnited States
CityWest Lafayette, IN
Period10/24/0410/27/04

ASJC Scopus subject areas

  • Engineering(all)

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