| About this Abstract |
| Meeting |
6th World Congress on Integrated Computational Materials Engineering (ICME 2022)
|
| Symposium
|
6th World Congress on Integrated Computational Materials Engineering (ICME 2022)
|
| Presentation Title |
Importance of Silica Hydroxylation in Ampyra Adsorption: DFT Study |
| Author(s) |
A Diaz Compañy, G Roman, E Noseda Grau, S Simonetti |
| On-Site Speaker (Planned) |
A Diaz Compañy |
| Abstract Scope |
The technological applications of silica are rely on its specific surface properties. To design adsorbent, it is crucial to understand the adsorption mechanisms. DFT calculations are performed to understand the mechanisms that control the adsorption of Ampyra drug on the different crystallographic planes of β-cristobalite: the hydroxylated (111) and (100) surfaces. The Ampyra-silica interaction is most favored on the (100) surface where the entire ring of the molecule interacts with the surface while on the (111) face, lesser exchange and fewer non-polar atoms are involved. Calculations show that the interactions mainly occur at the interface between the Ampyra and the closest silanol groups, according to the formation of the H-bonding interactions. The results indicate that the H-bonds have an important influence on the adsorption of the Ampyra. In consequence, adsorption on the (111) surface is observed to a lesser extent than on the (100) surface according the smaller hydroxyl density. |
| Proceedings Inclusion? |
Definite: Other |