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

M. Ookawa, K. Kawamura, T. Yamaguchi

Research output: Contribution to journalArticlepeer-review

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 - Jan 1 2004

Keywords

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

ASJC Scopus subject areas

  • Catalysis
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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