Bulletin of the American Physical Society
APS April Meeting 2023
Volume 68, Number 6
Minneapolis, Minnesota (Apr 15-18)
Virtual (Apr 24-26); Time Zone: Central Time
Session GG03: V: Computational Modeling
3:30 PM–4:54 PM,
Monday, April 24, 2023
Room: Virtual Room 3
Sponsoring
Unit:
DCOMP
Chair: Elena D'Onghia
Abstract: GG03.00002 : Structural and thermodynamic evolution of rutile and amorphous TiO2- nano-lamellae in the range from 0 to 4THz in polar and apolar environments: A Classical simulation*
3:42 PM–3:54 PM
Presenter:
Saravana Prakash Thirumuruganandham
(Centro de Investigación de Ciencias Humanas y de la Educación (CICHE), Universidad Indoamérica, Ambato 180103, Ecuador)
Authors:
Saravana Prakash Thirumuruganandham
(Centro de Investigación de Ciencias Humanas y de la Educación (CICHE), Universidad Indoamérica, Ambato 180103, Ecuador)
Eduardo Patricio Estévez Ruiz
(Grupo de Polímeros, Departamento de Física y Ciencias de la Tierra, Escuela Universitaria Politécnica, Universidade da Coruña, 15471 Ferrol, Spain)
Joaquín Cayetano López Lago
(Grupo de Polímeros, Departamento de Física y Ciencias de la Tierra, Escuela Universitaria Politécnica, Universidade da Coruña, 15471 Ferrol, Spain)
1Grupo de Polímeros, Departamento de Física y Ciencias de la Tierra, Escuela Universitaria Politécnica, Universidade da Coruña, 15471 Ferrol, Spain.
2 Centro de Investigación de Ciencias Humanas y de la Educación (CICHE), Universidad Indoamérica, Ambato 180103, Ecuador
Electrochemistry, heterogeneous catalysis, corrosion, and environmental engineering are just a few of the research areas that are intensively studying the nanostructure and molecular motions of water adsorbates on materials. We have studied the adsorption of apolar H2 and polar H2O on rutile and amorphous metal oxide laminates of TiO2 at low and high temperatures. We have studied in detail the wetting behaviour of oxide surfaces using 4 different Wáter models. The phonon modes of organic/inorganic systems fall in the THz region of the spectrum. Considering the phonon density of the oxide we are interested in, the behaviour of the surface phonons and the adsorbate-surface interaction is studied when the thickness of the lamellae is changed at a temperature from 300 K to 800 K, revealing the non-covalent interactions associated with frequencies below 4THz, all these calculations are realised by the LAMMPS molecular dynamics package.
*Financial support from the seed grant "Computational modeling of biomaterials and applications to bioengineering and classical and quantum machine learning for predicting social engineering (2022–2026, code: INV-0012-042)", Universidad Technologica Indoamérica, Ecuador, awarded to S.P.T.
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