Density profiles of atoms in nano-tubes from an analytic method: hydrogen in a cylindrical pore.

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F11%3A43883272" target="_blank" >RIV/44555601:13440/11:43883272 - isvavai.cz</a>
Result on the web
<a href="http://www.tandfonline.com/doi/abs/10.1080/00268976.2010.520754" target="_blank" >http://www.tandfonline.com/doi/abs/10.1080/00268976.2010.520754</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2010.520754" target="_blank" >10.1080/00268976.2010.520754</a>

Result language
angličtina
Original language name
Density profiles of atoms in nano-tubes from an analytic method: hydrogen in a cylindrical pore.
Original language description
Knowledge of the structure of simple fluids in nano-tubes constitutes important information in many scientific and technical branches. Computer simulations and density functional theory (DFT) offer accurate but laborious results. We have proposed a simple analytical method to determine the background correlation function on the basis of the residual chemical potentials of a pair of interacting bodies and of the corresponding combined body. These potentials are obtained interms of geometric quantities. In this paper we dealt with the combination rule for the geometric quantity Q; the harmonic mean rule was proposed and verified at low densities by calculating the third cross virial coefficient, and by comparing calculated density profiles of the inhomogeneous systems of hard sphere - wall at higher densities.A slight improvement over the previous results were found. Next, we applied our analytic method to realistic systems of a simple molecule in the graphite cylindrical pore. Hydrogen
Czech name
—
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/IAA400720710" target="_blank" >IAA400720710: Determination of the phase and state behaviour of fluids and fluid mixtures for processes at superambient conditions: molecular-based theory and experiment</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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