Molecular dynamics study of silica-alumina interfaces

Slawomir Blonski, Steve Garofalini

Research output: Contribution to journalArticle

55 Citations (Scopus)

Abstract

Computer simulations of silica-alumina interface formation by a sol-gel process were performed using the molecular dynamics method. The polymerization reaction of silicic acid molecules was simulated for 1 ns (10 000 000 time steps). A complete transformation from liquid silicic acid to dense silica was observed due to removal of water from the sample. The reaction kinetics was characterized using the degree of polymerization of polysiloxane chains and relative concentrations of silicon Q species. Hydroxyl groups originally present on the alumina surface played a crucial role in formation of an ordered atomic structure in the interface region.

Original languageEnglish
Pages (from-to)2201-2205
Number of pages5
JournalJournal of Physical Chemistry
Volume100
Issue number6
Publication statusPublished - 1996

Fingerprint

Silicic Acid
Aluminum Oxide
Silicon Dioxide
Interfaces (computer)
Molecular dynamics
Alumina
polymerization
aluminum oxides
Silica
Polymerization
molecular dynamics
Siloxanes
silicon dioxide
polysiloxanes
acids
Acids
Silicon
sol-gel processes
Reaction kinetics
atomic structure

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Molecular dynamics study of silica-alumina interfaces. / Blonski, Slawomir; Garofalini, Steve.

In: Journal of Physical Chemistry, Vol. 100, No. 6, 1996, p. 2201-2205.

Research output: Contribution to journalArticle

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