Molecular Dynamics Simulation of Carbon Dioxide in Single-Walled Carbon Nanotubes in the Presence of Water: Structure and Diffusion Studies

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F15%3A00445899" target="_blank" >RIV/67985858:_____/15:00445899 - isvavai.cz</a>
Alternative codes found
RIV/44555601:13440/15:43886681
Result on the web
<a href="http://dx.doi.org/10.1080/00268976.2015.1005190" target="_blank" >http://dx.doi.org/10.1080/00268976.2015.1005190</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2015.1005190" target="_blank" >10.1080/00268976.2015.1005190</a>

Result language
angličtina
Original language name
Molecular Dynamics Simulation of Carbon Dioxide in Single-Walled Carbon Nanotubes in the Presence of Water: Structure and Diffusion Studies
Original language description
We present a molecular dynamics study on the structure and diffusion of carbon dioxide in single-walled carbon nanotubes (SWCNTs) in the presence of water. We consider (10,10) and (15,15) SWCNTs of nanotube diameter 13.6 and 20.3 angstrom, respectively,with amounts of pre-adsorbed water equal to 0, 0.025, 0.1, and 0.2 g/cm(3). The density of the carbon dioxide in the SWCNTs corresponds to the maximum amount adsorbed at 300 K and 37.6 bar, as previously determined by grand canonical Monte Carlo simulation. We determine the structure of the confined fluids by calculating density distributions in the nanotube axial and radial directions, along with a second-order Legendre polynomial to elucidate their molecular orientations. The diffusion of the confinedmolecules is then analysed via both the overall time-dependent and space-dependent mean-square displacements in the nanotube axial direction. We find that the systems display distinct axial regions comprised of either pure carbon dioxide
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/GA13-02938S" target="_blank" >GA13-02938S: Tailored self-assembly of polyelectrolyte copolymers with surfactants in aqueous solutions</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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