Monte Carlo simulation of pyridine base adsorption on heulandite (0 1 0)

Yasuto Yokoi, Gulnihal Yelken, Yasunori Oumi, Yasunori Kobayashi, Momoji Kubo, Akira Miyamoto, Masaharu Komiyama

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

Adsorption of pyridine base molecules (pyridine and α-, β- and γ-picolines) on a surface of a natural zeolite, heulandite (0 1 0), was examined by Monte Carlo simulations. Two types of adsorption areas were identified on heulandite (0 1 0) bound by surface OH arrays, and each area showed different influence on the adsorption and orientation for pyridine base molecules. The presence of methyl group and its position within the adsorbed molecule also influenced its adsorption characteristics. For pyridine adsorption, molecular dynamics simulation was also performed. The results were compared with existing experimental data obtained through atomic force microscopy.

Original languageEnglish
Pages (from-to)377-380
Number of pages4
JournalApplied Surface Science
Volume188
Issue number3-4
DOIs
Publication statusPublished - 2002 Mar 28

Keywords

  • Adsorption simulation
  • Heulandite (0 1 0) surface
  • Molecular dynamics
  • Monte Carlo
  • Picoline
  • Pyridine
  • Zeolite

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films

Fingerprint Dive into the research topics of 'Monte Carlo simulation of pyridine base adsorption on heulandite (0 1 0)'. Together they form a unique fingerprint.

Cite this