Structural and Electromagnetic Signatures of Anatase and Rutile NTs and Sheets in Three Different Water Models under Different Temperature Conditions
Experimental studies of TiO<sub>2</sub> nanotubes have been conducted for nearly three decades and have revealed the remarkable advantages of this material. Research based on computer simulations is much rarer, with research using density functional theory (DFT) being the most significan...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-10-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/24/19/14878 |
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| author | Eduardo Patricio Estévez Ruiz Saravana Prakash Thirumuruganandham Joaquín Cayetano López Lago |
| author_facet | Eduardo Patricio Estévez Ruiz Saravana Prakash Thirumuruganandham Joaquín Cayetano López Lago |
| author_sort | Eduardo Patricio Estévez Ruiz |
| collection | DOAJ |
| description | Experimental studies of TiO<sub>2</sub> nanotubes have been conducted for nearly three decades and have revealed the remarkable advantages of this material. Research based on computer simulations is much rarer, with research using density functional theory (DFT) being the most significant in this field. It should be noted, however, that this approach has significant limitations when studying the macroscopic properties of nanostructures such as nanosheets and nanotubes. An alternative with great potential has emerged: classical molecular dynamics simulations (MD). MD Simulations offer the possibility to study macroscopic properties such as the density of phonon states (PDOS), power spectra, infrared spectrum, water absorption and others. From this point of view, the present study focuses on the distinction between the phases of anatase and rutile TiO<sub>2</sub>. The LAMMPS package is used to study both the structural properties by applying the radial distribution function (RDF) and the electromagnetic properties of these phases. Our efforts are focused on exploring the effect of temperature on the vibrational properties of TiO<sub>2</sub> anatase nanotubes and an in-depth analysis of how the phononic softening phenomenon affects TiO<sub>2</sub> nanostructures to improve the fundamental understanding in different dimensions and morphological configurations. A careful evaluation of the stability of TiO<sub>2</sub> nanolamines and nanotubes at different temperatures is performed, as well as the adsorption of water on the nanosurface of TiO<sub>2</sub>, using three different water models. |
| first_indexed | 2024-03-10T21:42:38Z |
| format | Article |
| id | doaj.art-4a33d9bd1a4445b781bd165b1ef2f679 |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-10T21:42:38Z |
| publishDate | 2023-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-4a33d9bd1a4445b781bd165b1ef2f6792023-11-19T14:32:00ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672023-10-0124191487810.3390/ijms241914878Structural and Electromagnetic Signatures of Anatase and Rutile NTs and Sheets in Three Different Water Models under Different Temperature ConditionsEduardo Patricio Estévez Ruiz0Saravana Prakash Thirumuruganandham1Joaquín Cayetano López Lago2Centro de Investigación de Ciencias Humanas y de la Educación (CICHE), Universidad Indoamérica, Ambato 180103, EcuadorCentro de Investigación de Ciencias Humanas y de la Educación (CICHE), Universidad Indoamérica, Ambato 180103, EcuadorGrupo de Polímeros, Departamento de Física y Ciencias de la Tierra, Escuela Universitaria Politécnica, Universidade da Coruña, 15471 Ferrol, SpainExperimental studies of TiO<sub>2</sub> nanotubes have been conducted for nearly three decades and have revealed the remarkable advantages of this material. Research based on computer simulations is much rarer, with research using density functional theory (DFT) being the most significant in this field. It should be noted, however, that this approach has significant limitations when studying the macroscopic properties of nanostructures such as nanosheets and nanotubes. An alternative with great potential has emerged: classical molecular dynamics simulations (MD). MD Simulations offer the possibility to study macroscopic properties such as the density of phonon states (PDOS), power spectra, infrared spectrum, water absorption and others. From this point of view, the present study focuses on the distinction between the phases of anatase and rutile TiO<sub>2</sub>. The LAMMPS package is used to study both the structural properties by applying the radial distribution function (RDF) and the electromagnetic properties of these phases. Our efforts are focused on exploring the effect of temperature on the vibrational properties of TiO<sub>2</sub> anatase nanotubes and an in-depth analysis of how the phononic softening phenomenon affects TiO<sub>2</sub> nanostructures to improve the fundamental understanding in different dimensions and morphological configurations. A careful evaluation of the stability of TiO<sub>2</sub> nanolamines and nanotubes at different temperatures is performed, as well as the adsorption of water on the nanosurface of TiO<sub>2</sub>, using three different water models.https://www.mdpi.com/1422-0067/24/19/14878antaserutileradial distribution function (RDF)Matsui and AkaogiPDOSlow frequency |
| spellingShingle | Eduardo Patricio Estévez Ruiz Saravana Prakash Thirumuruganandham Joaquín Cayetano López Lago Structural and Electromagnetic Signatures of Anatase and Rutile NTs and Sheets in Three Different Water Models under Different Temperature Conditions International Journal of Molecular Sciences antase rutile radial distribution function (RDF) Matsui and Akaogi PDOS low frequency |
| title | Structural and Electromagnetic Signatures of Anatase and Rutile NTs and Sheets in Three Different Water Models under Different Temperature Conditions |
| title_full | Structural and Electromagnetic Signatures of Anatase and Rutile NTs and Sheets in Three Different Water Models under Different Temperature Conditions |
| title_fullStr | Structural and Electromagnetic Signatures of Anatase and Rutile NTs and Sheets in Three Different Water Models under Different Temperature Conditions |
| title_full_unstemmed | Structural and Electromagnetic Signatures of Anatase and Rutile NTs and Sheets in Three Different Water Models under Different Temperature Conditions |
| title_short | Structural and Electromagnetic Signatures of Anatase and Rutile NTs and Sheets in Three Different Water Models under Different Temperature Conditions |
| title_sort | structural and electromagnetic signatures of anatase and rutile nts and sheets in three different water models under different temperature conditions |
| topic | antase rutile radial distribution function (RDF) Matsui and Akaogi PDOS low frequency |
| url | https://www.mdpi.com/1422-0067/24/19/14878 |
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