Structural and Electromagnetic Signatures of Anatase and Rutile NTs and Sheets in Three Different Water Models under Different Temperature Conditions.

Experimental studies of TiO2 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 TiO2. 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 TiO2 anatase nanotubes and an in-depth analysis of how the phononic softening phenomenon affects TiO2 nanostructures to improve the fundamental understanding in different dimensions and morphological configurations. A careful evaluation of the stability of TiO2 nanolamines and nanotubes at different temperatures is performed, as well as the adsorption of water on the nanosurface of TiO2, using three different water models.

Experimental Studies on TiO2 NT with Metal Dopants through Co-Precipitation, Sol-Gel, Hydrothermal Scheme and Corresponding Computational Molecular Evaluations.

In the last decade, TiO2 nanotubes have attracted the attention of the scientific community and industry due to their exceptional photocatalytic properties, opening a wide range of additional applications in the fields of renewable energy, sensors, supercapacitors, and the pharmaceutical industry. However, their use is limited because their band gap is tied to the visible light spectrum. Therefore, it is essential to dope them with metals to extend their physicochemical advantages. In this review, we provide a brief overview of the preparation of metal-doped TiO2 nanotubes. We address hydrothermal and alteration methods that have been used to study the effects of different metal dopants on the structural, morphological, and optoelectrical properties of anatase and rutile nanotubes. The progress of DFT studies on the metal doping of TiO2 nanoparticles is discussed. In addition, the traditional models and their confirmation of the results of the experiment with TiO2 nanotubes are reviewed, as well as the use of TNT in various applications and the future prospects for its development in other fields. We focus on the comprehensive analysis and practical significance of the development of TiO2 hybrid materials and the need for a better understanding of the structural-chemical properties of anatase TiO2 nanotubes with metal doping for ion storage devices such as batteries.

[Validity of the 24-h previous day physical activity recall (PDPAR-24) in Spanish adolescents]. / Validez del cuestionario de recuerdo de la actividad física realizada durante las 24h del día previo (PDPAR-24) en adolescentes españoles.

INTRODUCTION: The monitoring of physical activity levels in adolescent population, its determinant factors and susceptibility to change is essential to intervene on the obesity epidemic affecting Spanish society. However, the number of validated questionnaires to assess physical activity in Spanish adolescents is scarce. OBJECTIVES: To assess the validity of the 24h Previous Day Physical Activity Recall (PDPAR-24) questionnaire when it is administered to the Spanish adolescent population. METHODS: The participants of the study were students, aged between 14 and 15 years, from two secondary schools in the north of Galicia. The measurement of physical activity by the accelerometer Actigraph GT3X was used as criterion. Participants were asked to wear the accelerometer during waking hours for one day and the questionnaire was administered the day after. RESULTS: A total of 79 students (15.16 ± 0.81 years, 36% women) completed the study. Statistically significant positive correlations of high and moderate nature(r=0.50-0.98) were observed for low and moderate intensity physical activity in both sexes. Correlation coefficients were higher as physical activity intensity increased. CONCLUSIONS: The PDPAR-24 can be deemed as a valid tool for the assessment of physical activity in Spanish adolescents.

Introducción: El control del nivel de práctica de actividad física que realizan los adolescentes, de sus factores determinantes y susceptibilidad al cambio resulta indispensable para intervenir sobre la epidemia de obesidad que afecta a la sociedad española. Sin embargo, el número de cuestionarios validados para valorar la actividad física en adolescentes españoles es escaso. Objetivos: Evaluar la validez del cuestionario24hPrevious Day Physical Activity Recall (PDPAR-24) cuando es aplicado a la población de adolescentes españoles. Método: Participaron en este estudio estudiantes de 14-15 años de dos centros de educación secundaria del norte de Galicia. Como criterio objetivo de la actividad física realizada se utilizó el registro proporcionado por el acelerómetro Actigraph GT3X.Se monitorizó a los sujetos durante un día por medio del acelerómetro y al día siguiente se administró el cuestionario de auto-informe. Resultados: Un total de 79 alumnos (15.16 ± 0.81 años, 39% mujeres) finalizaron el estudio. Se observan correlaciones positivas estadísticamente significativas de tamaño medio a grande en ambos sexos (r=0.50-0.98), para la actividad física ligera y moderada. Las correlaciones observadas son más elevadas a medida que aumenta la intensidad de la actividad física realizada. Conclusiones: El cuestionario de auto-informe PDPAR-24 puede ser considerado como una herramienta válida a la hora de valorar el nivel de actividad física en adolescentes españoles.