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Issue 31, 2014
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Atomistic molecular dynamics simulations reveal insights into adsorption, packing, and fluxes of molecules with carbon nanotubes

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Abstract

This feature article discusses the current progress and the problems of applications of atomistic simulations to the understanding of the basic phenomena that govern molecule–carbon nanotube (CNT) interactions that have relevance for gas storage, sustainability and living. Molecular adsorption is assessed in the light of molecular dynamics, MD, simulations that reveal the most favourable adsorption sites of molecules and allow the interpretation of experimental data and the determination of the energy contributions to the binding. Packing is examined in view of calculations for the application of CNTs for gas storage and CO2 capture and removal. Fluxes are discussed for the separation of different types of ions in water, seawater desalination, removal of drinking water contaminants, and gas separation. Difficulties related to the modelling and to possible improvement and upscaling of the calculations are also addressed.

Graphical abstract: Atomistic molecular dynamics simulations reveal insights into adsorption, packing, and fluxes of molecules with carbon nanotubes

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Publication details

The article was received on 07 Feb 2014, accepted on 11 Apr 2014 and first published on 14 Apr 2014


Article type: Feature Article
DOI: 10.1039/C4TA00662C
Author version available: Download Author version (PDF)
Citation: J. Mater. Chem. A, 2014,2, 12123-12135
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    Atomistic molecular dynamics simulations reveal insights into adsorption, packing, and fluxes of molecules with carbon nanotubes

    M. Calvaresi and F. Zerbetto, J. Mater. Chem. A, 2014, 2, 12123
    DOI: 10.1039/C4TA00662C

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