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Molecular modeling of freezing of simple fluids confined within carbon nanotubes

✍ Scribed by Hung, Francisco R.; Coasne, Benoit; Santiso, Erik E.; Gubbins, Keith E.; Siperstein, Flor R.; Sliwinska-Bartkowiak, Malgorzata

Book ID
118069671
Publisher
American Institute of Physics
Year
2005
Tongue
English
Weight
965 KB
Volume
122
Category
Article
ISSN
0021-9606

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Computations of single-wall carbon nanotube fluorination processes have been carried out within the framework of the molecular cluster model and semiempirical quantum-chemical MNDO scheme. The adsorption energy for the fluorine atom as a function of distance from the surface of the carbon has been c