Multicomponent ballistic transport in narrow single wall carbon nanotubes: Analytic model and molecular dynamics simulations

T. Mutat; J. Adler; M. Sheintuch

doi:10.1063/1.3532083

Multicomponent ballistic transport in narrow single wall carbon nanotubes: Analytic model and molecular dynamics simulations

T. Mutat^*, J. Adler, M. Sheintuch

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

The transport of gas mixtures through molecular-sieve membranes such as narrow nanotubes has many potential applications, but there remain open questions and a paucity of quantitative predictions. Our model, based on extensive molecular dynamics simulations, proposes that ballistic motion, hindered by counter diffusion, is the dominant mechanism. Our simulations of transport of mixtures of molecules between control volumes at both ends of nanotubes give quantitative support to the models predictions. The combination of simulation and model enable extrapolation to longer tubes and pore networks.

Original language	English
Article number	044908
Journal	Journal of Chemical Physics
Volume	134
Issue number	4
DOIs	https://doi.org/10.1063/1.3532083
State	Published - 28 Jan 2011
Externally published	Yes

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abstract = "The transport of gas mixtures through molecular-sieve membranes such as narrow nanotubes has many potential applications, but there remain open questions and a paucity of quantitative predictions. Our model, based on extensive molecular dynamics simulations, proposes that ballistic motion, hindered by counter diffusion, is the dominant mechanism. Our simulations of transport of mixtures of molecules between control volumes at both ends of nanotubes give quantitative support to the models predictions. The combination of simulation and model enable extrapolation to longer tubes and pore networks.",

author = "T. Mutat and J. Adler and M. Sheintuch",

note = "Funding Information: We acknowledge the HPC-EUROPA project for support of this work under Grants No. RII3-CT-2003-506079. T.M. acknowledges support from the Leonard and Diane Sherman Foundation.",

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AU - Adler, J.

AU - Sheintuch, M.

N1 - Funding Information: We acknowledge the HPC-EUROPA project for support of this work under Grants No. RII3-CT-2003-506079. T.M. acknowledges support from the Leonard and Diane Sherman Foundation.

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N2 - The transport of gas mixtures through molecular-sieve membranes such as narrow nanotubes has many potential applications, but there remain open questions and a paucity of quantitative predictions. Our model, based on extensive molecular dynamics simulations, proposes that ballistic motion, hindered by counter diffusion, is the dominant mechanism. Our simulations of transport of mixtures of molecules between control volumes at both ends of nanotubes give quantitative support to the models predictions. The combination of simulation and model enable extrapolation to longer tubes and pore networks.

AB - The transport of gas mixtures through molecular-sieve membranes such as narrow nanotubes has many potential applications, but there remain open questions and a paucity of quantitative predictions. Our model, based on extensive molecular dynamics simulations, proposes that ballistic motion, hindered by counter diffusion, is the dominant mechanism. Our simulations of transport of mixtures of molecules between control volumes at both ends of nanotubes give quantitative support to the models predictions. The combination of simulation and model enable extrapolation to longer tubes and pore networks.

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Multicomponent ballistic transport in narrow single wall carbon nanotubes: Analytic model and molecular dynamics simulations

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