Back to Search
Start Over
Variation of the Orientations of Organic Structure-Directing Agents inside the Channels of SCM-14 and SCM-15 Germanosilicates Obtained by Ab Initio Molecular Dynamic Simulations.
- Source :
-
Nanomaterials (2079-4991) . Jan2024, Vol. 14 Issue 2, p159. 15p. - Publication Year :
- 2024
-
Abstract
- We report ab initio molecular dynamic simulations of the organic structure-directing agent (OSDA) in the channels of SCM-14 and SCM-15 germanosilicates for models with different germanium distribution. Since OSDA was free to move inside the channels, independent of its initial orientation after the simulations in all structures the OSDA, protonated 4-pyrrolidinopyridine, is positioned almost perpendicular to the large channels of SCM-14. The structures obtained from the dynamic simulation are more stable by 157 to 331 kJ/mol than the structures obtained by initial geometry optimization. After simulations, the average distance between the N atom of the pyridine moiety of the OSDA and O from Ge-O-Ge is shorter by 0.2 Å than the same distance obtained from initial optimization. The stretching N-H frequencies in the IR spectra of the OSDA and other calculated vibrational frequencies are not characteristic of the orientation of the molecule and cannot be used to detect it. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 20794991
- Volume :
- 14
- Issue :
- 2
- Database :
- Academic Search Index
- Journal :
- Nanomaterials (2079-4991)
- Publication Type :
- Academic Journal
- Accession number :
- 175080602
- Full Text :
- https://doi.org/10.3390/nano14020159