HADI AFARIDOON
Articles written in Bulletin of Materials Science
Volume 46 All articles Published: 31 January 2023 Article ID 0022
MOHSEN DOUST MOHAMMADI HITLER LOUIS HADI AFARIDOON ERNEST C AGWAMBA
A high concentration of trimethylamine (TMA) in the body can be converted to trimethylamine N-oxide
(TMAO), which is a well-known proatherogenic substance capable of accelerating atherosclerosis disease in humans.
Hence, there is a pressing need for the development of fast, accurate and reliable nanomaterials for the detection of TMA.
In this study, the interaction of TMA with aluminium nitride nanotube (AlNNT) and gallium-doped aluminium nitride
nanotube (AlNGaNT) was investigated using density functional theory at the M06-2X, B3LYP, ${\omega}$B97XD at 6-311G(d)/6- 31G(d)
levels of theory. The results of the interaction energy between AlNGaNT and TMA for the 6-31G(d) increased
remarkable in the order of M06-2X: -1.57 < B3LYP-D3:1.58 < ${\omega}$B97XD: 1.89 kcal mol$^{-1}$, while the 6-311G(d) showed
higher interaction energy in the order of B3LYP-D3: -1.96 < M06-2X: -1.99 < ${\omega}$B97XD: -2.03 kcal mol$^{-1}$. Generally,
the interaction of TMA with AlNNT and AlNGaNT increases the global reactivity parameter. From topological, a strong
interaction was observed from -0.010 to -0.050 a.u. for sign${\lambda}_2$(
Volume 46, 2023
All articles
Continuous Article Publishing mode
Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020
Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020
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