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

doi:10.1016/S0169-4332(01)00961-8

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 journal › Article › peer-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 language	English
Pages (from-to)	377-380
Number of pages	4
Journal	Applied Surface Science
Volume	188
Issue number	3-4
DOIs	https://doi.org/10.1016/S0169-4332(01)00961-8
Publication status	Published - 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

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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.",

keywords = "Adsorption simulation, Heulandite (0 1 0) surface, Molecular dynamics, Monte Carlo, Picoline, Pyridine, Zeolite",

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T1 - Monte Carlo simulation of pyridine base adsorption on heulandite (0 1 0)

AU - Yokoi, Yasuto

AU - Yelken, Gulnihal

AU - Oumi, Yasunori

AU - Kobayashi, Yasunori

AU - Kubo, Momoji

AU - Miyamoto, Akira

AU - Komiyama, Masaharu

PY - 2002/3/28

Y1 - 2002/3/28

N2 - 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.

AB - 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.

KW - Adsorption simulation

KW - Heulandite (0 1 0) surface

KW - Molecular dynamics

KW - Monte Carlo

KW - Picoline

KW - Pyridine

KW - Zeolite

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