Mixtures of Alcohols and Water confined in Mesoporous Silica: A Combined Solid-State NMR and Molecular Dynamics Simulation Study
B. Kumari, M. Brodrecht, H. Breitzke, M. Werner, B. Grunberg, H.H. Limbach, S. Forg, E.P. Sanjon, B. Drossel, T. Gutmann, G. Buntkowsky, Journal of Physical Chemistry C 122 (2018) 19540–19550.
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Journal Article
| English
Author
Kumari, B.;
Brodrecht, M.;
Breitzke, H.;
Werner, M.;
Grunberg, B.;
Limbach, H. H.;
Forg, S.;
Sanjon, E. P.;
Drossel, B.;
Gutmann, TorstenLibreCat;
Buntkowsky, G.
Abstract
The behavior of mixtures of 1-octanol with water with different molar ratios confined inside the mesoporous silica SBA-15 was investigated by a combination of solid-state NMR spectroscopy and molecular dynamics (MD) simulations. Two-dimensional H-1-Si-29 FSLG-HET-COR NMR spectra revealed the orientation of 1-octanol relative to the pore walls. These arrangements are in good agreement with the preferred structures found by MD. In addition, MD simulations also shed light on molecular orientations and interactions in the pore center region, which are not resolvable by solid-state NMR.
Publishing Year
Journal Title
Journal of Physical Chemistry C
Volume
122
Issue
34
Page
19540–19550
ISSN
LibreCat-ID
Cite this
Kumari B, Brodrecht M, Breitzke H, et al. Mixtures of Alcohols and Water confined in Mesoporous Silica: A Combined Solid-State NMR and Molecular Dynamics Simulation Study. Journal of Physical Chemistry C. 2018;122(34):19540–19550. doi:10.1021/acs.jpcc.8b04745
Kumari, B., Brodrecht, M., Breitzke, H., Werner, M., Grunberg, B., Limbach, H. H., Forg, S., Sanjon, E. P., Drossel, B., Gutmann, T., & Buntkowsky, G. (2018). Mixtures of Alcohols and Water confined in Mesoporous Silica: A Combined Solid-State NMR and Molecular Dynamics Simulation Study. Journal of Physical Chemistry C, 122(34), 19540–19550. https://doi.org/10.1021/acs.jpcc.8b04745
@article{Kumari_Brodrecht_Breitzke_Werner_Grunberg_Limbach_Forg_Sanjon_Drossel_Gutmann_et al._2018, title={Mixtures of Alcohols and Water confined in Mesoporous Silica: A Combined Solid-State NMR and Molecular Dynamics Simulation Study}, volume={122}, DOI={10.1021/acs.jpcc.8b04745}, number={34}, journal={Journal of Physical Chemistry C}, author={Kumari, B. and Brodrecht, M. and Breitzke, H. and Werner, M. and Grunberg, B. and Limbach, H. H. and Forg, S. and Sanjon, E. P. and Drossel, B. and Gutmann, Torsten and et al.}, year={2018}, pages={19540–19550} }
Kumari, B., M. Brodrecht, H. Breitzke, M. Werner, B. Grunberg, H. H. Limbach, S. Forg, et al. “Mixtures of Alcohols and Water Confined in Mesoporous Silica: A Combined Solid-State NMR and Molecular Dynamics Simulation Study.” Journal of Physical Chemistry C 122, no. 34 (2018): 19540–19550. https://doi.org/10.1021/acs.jpcc.8b04745.
B. Kumari et al., “Mixtures of Alcohols and Water confined in Mesoporous Silica: A Combined Solid-State NMR and Molecular Dynamics Simulation Study,” Journal of Physical Chemistry C, vol. 122, no. 34, pp. 19540–19550, 2018, doi: 10.1021/acs.jpcc.8b04745.
Kumari, B., et al. “Mixtures of Alcohols and Water Confined in Mesoporous Silica: A Combined Solid-State NMR and Molecular Dynamics Simulation Study.” Journal of Physical Chemistry C, vol. 122, no. 34, 2018, pp. 19540–19550, doi:10.1021/acs.jpcc.8b04745.
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