Pore wall structure modeling of MCM-41 type silica using molecular dynamics simulation

M. Ookawa, K. Kawamura, T. Yamaguchi

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Modeling of MCM-41 type porous silica was performed using the molecular dynamics (MD) simulation. Some porous silica models were generated for the materials with ca. 3 nm diameter and more than 1000 m2g-1 surface area. The hexagon and circle type of pore appeared as the cross-section depending on different density. The enthalpy difference between these models and α-quartz was larger than that between silica glass and α-quartz. MD calculation revealed that the mean Si-O-Si bond angle in MCM-41 type silica is smaller than that in silica. This result supports our experimental results.

Original languageEnglish
Pages (from-to)1478-1484
Number of pages7
JournalStudies in Surface Science and Catalysis
Volume154 B
Publication statusPublished - 2004
Externally publishedYes

Fingerprint

Multicarrier modulation
Silicon Dioxide
Molecular dynamics
Silica
molecular dynamics
silicon dioxide
porosity
Quartz
Computer simulation
quartz
simulation
hexagons
silica glass
Fused silica
Enthalpy
enthalpy
MCM-41
cross sections

Keywords

  • Modeling of MCM-41
  • Molecular dynamics simulation
  • Pore wall structure
  • Small siloxane ring

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Catalysis

Cite this

Pore wall structure modeling of MCM-41 type silica using molecular dynamics simulation. / Ookawa, M.; Kawamura, K.; Yamaguchi, T.

In: Studies in Surface Science and Catalysis, Vol. 154 B, 2004, p. 1478-1484.

Research output: Contribution to journalArticle

Ookawa, M. ; Kawamura, K. ; Yamaguchi, T. / Pore wall structure modeling of MCM-41 type silica using molecular dynamics simulation. In: Studies in Surface Science and Catalysis. 2004 ; Vol. 154 B. pp. 1478-1484.
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