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Molecular dynamics study of the silica-water-SDA interactions

Bartlomiej Szyja, Antonius Jansen, Toon Verstraelen UGent and Rutger van Santen (2009) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 11(35). p.7605-7610
abstract
In this paper we have applied the molecular dynamics simulations in order to analyse the role of the structure directing tetrapropylammonium ions in the aggregation process that leads to silicalite formation. We address the specific question of how the interactions between silica precursor species and tetrapropylammonium ions/water evolve during the formation of the larger aggregates, that show initial micropore formation from more elementary building blocks. We have followed the dynamics and changes in the position of the tetrapropylammonium ions into the formation of TPA-Si-22 complexes. Moreover, the analysis based on the geometries of the systems being studied as well as the radial distribution function allowed us to predict the location of the TPA cations in fully formed nanoslabs. An interesting result is reported that the template cannot be accommodated any more in the newly formed cavities, but is pushed out of the channel like cavities to positions where in a later stage channel cross sections can be formed.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
OLIGOMERIZATION, TPAOH-TEOS-H2O, NUCLEATION, SIMULATIONS, TPA-SILICALITE-1, GROWTH, MFI ZEOLITE, REACTIVE FORCE-FIELD, CLEAR SOLUTIONS, POLYMERIZATION
journal title
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Phys. Chem. Chem. Phys.
volume
11
issue
35
pages
7605 - 7610
Web of Science type
Article
Web of Science id
000269400500011
JCR category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
JCR impact factor
4.116 (2009)
JCR rank
3/33 (2009)
JCR quartile
1 (2009)
ISSN
1463-9076
DOI
10.1039/b822859k
language
English
UGent publication?
yes
classification
A1
additional info
This work was supported by the Program Strategic Scientific Alliances between China and The Netherlands funded by KNAW and MOST.
id
890390
handle
http://hdl.handle.net/1854/LU-890390
date created
2010-03-04 14:02:24
date last changed
2010-03-09 16:51:42
@article{890390,
  abstract     = {In this paper we have applied the molecular dynamics simulations in order to analyse the role of the structure directing tetrapropylammonium ions in the aggregation process that leads to silicalite formation. We address the specific question of how the interactions between silica precursor species and tetrapropylammonium ions/water evolve during the formation of the larger aggregates, that show initial micropore formation from more elementary building blocks. We have followed the dynamics and changes in the position of the tetrapropylammonium ions into the formation of TPA-Si-22 complexes. Moreover, the analysis based on the geometries of the systems being studied as well as the radial distribution function allowed us to predict the location of the TPA cations in fully formed nanoslabs. An interesting result is reported that the template cannot be accommodated any more in the newly formed cavities, but is pushed out of the channel like cavities to positions where in a later stage channel cross sections can be formed.},
  author       = {Szyja, Bartlomiej and Jansen, Antonius and Verstraelen, Toon and van Santen, Rutger},
  issn         = {1463-9076},
  journal      = {PHYSICAL CHEMISTRY CHEMICAL PHYSICS},
  keyword      = {OLIGOMERIZATION,TPAOH-TEOS-H2O,NUCLEATION,SIMULATIONS,TPA-SILICALITE-1,GROWTH,MFI ZEOLITE,REACTIVE FORCE-FIELD,CLEAR SOLUTIONS,POLYMERIZATION},
  language     = {eng},
  number       = {35},
  pages        = {7605--7610},
  title        = {Molecular dynamics study of the silica-water-SDA interactions},
  url          = {http://dx.doi.org/10.1039/b822859k},
  volume       = {11},
  year         = {2009},
}

Chicago
Szyja, Bartlomiej, Antonius Jansen, Toon Verstraelen, and Rutger van Santen. 2009. “Molecular Dynamics Study of the silica-water-SDA Interactions.” Physical Chemistry Chemical Physics 11 (35): 7605–7610.
APA
Szyja, B., Jansen, A., Verstraelen, T., & van Santen, R. (2009). Molecular dynamics study of the silica-water-SDA interactions. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11(35), 7605–7610.
Vancouver
1.
Szyja B, Jansen A, Verstraelen T, van Santen R. Molecular dynamics study of the silica-water-SDA interactions. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2009;11(35):7605–10.
MLA
Szyja, Bartlomiej, Antonius Jansen, Toon Verstraelen, et al. “Molecular Dynamics Study of the silica-water-SDA Interactions.” PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11.35 (2009): 7605–7610. Print.