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

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

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...

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Bibliographic Details
Main Authors: Stoyan P. Gramatikov, Petko St. Petkov, Zhendong Wang, Weimin Yang, Georgi N. Vayssilov
Format: Article
Language:English
Published: MDPI AG 2024-01-01
Series:Nanomaterials
Subjects:
structure-directing agents
DFT
ab initio molecular dynamics
SDA-zeolite interactions
Online Access:https://www.mdpi.com/2079-4991/14/2/159

Internet

https://www.mdpi.com/2079-4991/14/2/159

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