Molecular design of carbon nanotubes for the separation of molecules

H. Takaba, M. Katagiri, Momoji Kubo, R. Vetrivel, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

35 Citations (Scopus)


Studies on the molecular dynamics (MD) simulation of the structure of a carbon nanotube and the dynamic behavior of benzene, alkylated benzenes and alkylated naphthalenes are reported. The results of our calculations indicate the possibility of the development of a carbon nanotube as potential material for selective adsorption and shape-selective separation. The carbon nanotubes behave as flexible porous material towards organic molecules. The carbon nanotubes can be useful in the separation of molecules with different sizes (isomers of monomethylnaphthalenes) and with different shapes (isomers of dimethylnaphthalenes) as demonstrated with a tube of 0.73 nm I.D.

Original languageEnglish
Pages (from-to)449-455
Number of pages7
JournalMicroporous Materials
Issue number4-5
Publication statusPublished - 1995 Jan 1


  • Carbon nanotube
  • Computer graphics
  • Dimethylnaphthalene
  • Hydrocarbons
  • Molecular dynamics
  • Separation

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Engineering(all)


Dive into the research topics of 'Molecular design of carbon nanotubes for the separation of molecules'. Together they form a unique fingerprint.

Cite this