Análisis cualitativo y cuantitativo de la oferta de piscinas cubiertas en las Comunidades Autónomas españolas

La natación recreativa es la actividad físico-deportiva con mayor volumen de practicantes en España. Esta actividad se ha visto favorecida en los últimos años por el progresivo incremento de la oferta de piscinas cubiertas, siendo este espacio el que presenta mayor intensidad de uso. Distintos estudios han destacado la asociación positiva entre la disponibilidad de instalaciones deportivas y los niveles de actividad física de la población. El análisis cuantitativo y cualitativo de la oferta de piscinas cubiertas en las Comunidades Autónomas puede resultar un excelente indicador del grado de desarrollo de estas instalaciones en la consecución de un entorno social más saludable. Para ello, se seleccionaron 12 variables por un grupo de expertos que permitieran el análisis de la oferta de piscinas cubiertas en las regiones, y mediante el análisis con un Indicador Sintético de Piscinas Cubiertas (ISPC) se clasificó a las Comunidades Autónomas en 4 niveles de desarrollo (Bajo, Medio-Bajo, Medio Alto y Alto). Los resultados ofrecen una gran disparidad entre las regiones en sus dotaciones de piscinas cubiertas, fruto de las diferentes inversiones políticas, culturas deportivas y realidades sociales, situándose en los primeros puestos las Comunidades Autónomas con mayor práctica deportiva. Este estudio puede servir de herramienta para una mejor planificación deportiva de las Autonomías y entidades promotoras del deporte. Palabras clave: piscinas cubiertas, indicador sintético, planificación deportiva, posicionamiento, comunidades autónomas. The physical-sport activity more practiced in Spain is the recreational swimming. In recent years, this activity has been amplified by the progressive increment of indoor pools, being these types of spaces, the ones that present more use. Different studies have manifested the positive association between the availability of sports facilities and levels of population’s physical activity. The qualitative and quantitative analysis of the offer of indoor swimming pools in Autonomous Communities can result an excellent indicator of the degree of development of these facilities, to achieve a healthy social context. For this study, 12 variables by a group of experts were selected to permit the analysis of the offer of indoor swimming pools in the Autonomous Communities. With the analysis of a Synthetic Indicator of Indoor Pools (ISPC), was classified each Autonomous Community into 4 levels of development (Low, Lower-Middle, Upper-Medium and Upper). The results demonstrate the great disparities between Autonomous Communities with regards of their resources in indoor swimming pools, which has been produced from different political investments, sports cultures and social realities, being in the first positions the Autonomous Communities with higher levels sports practice. This study can be a useful tool for better sports planning’s in Autonomies and also for companies of the sport. Key words: indoor pools, synthetic indicator, sports planning, ranking, autonomous communities

Knowledge Graph Question Answering for Materials Science (KGQA4MAT): Developing Natural Language Interface for Metal-Organic Frameworks Knowledge Graph (MOF-KG)

We present a comprehensive benchmark dataset for Knowledge Graph Question Answering in Materials Science (KGQA4MAT), with a focus on metal-organic frameworks (MOFs). A knowledge graph for metal-organic frameworks (MOF-KG) has been constructed by integrating structured databases and knowledge extracted from the literature. To enhance MOF-KG accessibility for domain experts, we aim to develop a natural language interface for querying the knowledge graph. We have developed a benchmark comprised of 161 complex questions involving comparison, aggregation, and complicated graph structures. Each question is rephrased in three additional variations, resulting in 644 questions and 161 KG queries. To evaluate the benchmark, we have developed a systematic approach for utilizing ChatGPT to translate natural language questions into formal KG queries. We also apply the approach to the well-known QALD-9 dataset, demonstrating ChatGPT's potential in addressing KGQA issues for different platforms and query languages. The benchmark and the proposed approach aim to stimulate further research and development of user-friendly and efficient interfaces for querying domain-specific materials science knowledge graphs, thereby accelerating the discovery of novel materials.Comment: In 17th International Conference on Metadata and Semantics Research, October 202

Predicting Anisotropic Thermal Displacements For Hydrogens From Solid-State Nmr: A Study On Hydrogen Bonding In Polymorphs Of Palmitic Acid

The hydrogen-bonding environments at the COOH moiety in eight polycrystalline polymorphs of palmitic acid are explored using solid-state NMR. Although most phases have no previously reported crystal structure, measured 13C chemical shift tensors for COOH moieties, combined with DFT modeling establish that all phases crystallize with a cyclic dimer (R22(8)) hydrogen bonding arrangement. Phases A2, Bm and Em have localized OH hydrogens while phase C has a dynamically disordered OH hydrogen. The phase designated As is a mix of five forms, including 27.4% of Bm and four novel phases not fully characterized here due to insufficient sample mass. For phases A2, Bm, Em, and C the anisotropic uncertainties in the COOH hydrogen atom positions are established using a Monte Carlo sampling scheme. Sampled points are retained or rejected at the ±1σ level based upon agreement of DFT computed 13COOH tensors with experimental values. The collection of retained hydrogen positions bear a remarkable resemblance to the anisotropic displacement parameters (i.e. thermal ellipsoids) from diffraction studies. We posit that this similarity is no mere coincidence and that the two are fundamentally related. The volumes of NMR-derived anisotropic displacement ellipsoids for phases with localized OH hydrogens are 4.1 times smaller than those derived from single crystal X-ray diffraction and 1.8 times smaller than the volume of benchmark single crystal neutron diffraction values

Alkyne Benzannulation Reactions For The Synthesis Of Novel Aromatic Architectures

Conspectus: Aromatic compounds and polymers are integrated into organic field effect transistors, light-emitting diodes, photovoltaic devices, and redox-flow batteries. These compounds and materials feature increasingly complex designs, and substituents influence energy levels, bandgaps, solution conformation, and crystal packing, all of which impact performance. However, many polycyclic aromatic hydrocarbons of interest are difficult to prepare because their substitution patterns lie outside the scope of current synthetic methods, as strategies for functionalizing benzene are often unselective when applied to naphthalene or larger systems. For example, cross-coupling and nucleophilic aromatic substitution reactions rely on prefunctionalized arenes, and even directed metalation methods most often modify positions near Lewis basic sites. Similarly, electrophilic aromatic substitutions access single regioisomers under substrate control. Cycloadditions provide a convergent route to densely functionalized aromatic compounds that compliment the above methods. After surveying cycloaddition reactions that might be used to modify the conjugated backbone of poly(phenylene ethynylene)s, we discovered that the Asao-Yamamoto benzannulation reaction is notably efficient. Although this reaction had been reported a decade earlier, its scope and usefulness for synthesizing complex aromatic systems had been under-recognized. This benzannulation reaction combines substituted 2-(phenylethynyl)benzaldehydes and substituted alkynes to form 2,3-substituted naphthalenes. The reaction tolerates a variety of sterically congested alkynes, making it well-suited for accessing poly- and oligo(ortho-arylene)s and contorted hexabenzocoronenes. In many cases in which asymmetric benzaldehyde and alkyne cycloaddition partners are used, the reaction is regiospecific based on the electronic character of the alkyne substrate. Recognizing these desirable features, we broadened the substrate scope to include silyl- and halogen-substituted alkynes. Through a combined experimental and computational approach, we have elucidated mechanistic insight and key principles that govern the regioselectivity outcome of the benzannulation of structurally diverse alkynes.We have applied these methods to prepare sterically hindered, shape-persistent aromatic systems, heterocyclic aromatic compounds, functionalized 2-aryne precursors, polyheterohalogenated naphthalenes, ortho-arylene foldamers, and graphene nanoribbons. As a result of these new synthetic avenues, aromatic structures with interesting properties were uncovered such as ambipolar charge transport in field effect transistors based on our graphene nanoribbons, conformational aspects of ortho-arylene architectures resulting from intramolecular ?-stacking, and modulation of frontier molecular orbitals via protonation of heteroatom containing aromatic systems. Given the availability of many substituted 2-(phenylethynyl)benzaldehydes and the regioselectivity of the benzannulation reaction, naphthalenes can be prepared with control of the substitution pattern at seven of the eight substitutable positions. Researchers in a range of fields are likely to benefit directly from newly accessible molecular and polymeric systems derived from polyfunctionalized naphthalenes

Structural Stability of <i>N</i>‑Alkyl-Functionalized Titanium Metal–Organic Frameworks in Aqueous and Humid Environments

We demonstrate that the highly photoredox active metal–organic framework (MOF) <b>MIL-125-NHCyp</b> exhibits crystalline and porosity stability in humid environments for more than 30 days as well as increased hydrophobicity compared to the unfunctionalized framework. This improved stability, in synergy with its high photocatalytic activity, makes this MOF a very promising candidate for large-scale applications in CO₂ photoreduction

Systematic Variation Of The Optical Bandgap In Titanium Based Isoreticular Metal-Organic Frameworks For Photocatalytic Reduction Of Co2 Under Blue Light

A series of metal-organic frameworks isoreticular to MIL-125-NH2 were prepared, where the 2-amino-terephthalate organic links feature N-alkyl groups of increasing chain length (from methyl to heptyl) and varying connectivity (primary and secondary). The prepared materials display reduced optical bandgaps correlated with the inductive donor ability of the alkyl substituent as well as high photocatalytic activity towards the reduction of carbon dioxide under blue illumination operating over 120 h. Secondary N-alkyl substitution (isopropyl, cyclopentyl and cyclohexyl) exhibits larger apparent quantum yields than the primary N-alkyl analogs directly related to their longer lived excited-state lifetime. In particular, MIL-125-NHCyp (Cyp = cyclopentyl) exhibits a small bandgap (Eg = 2.30 eV), a long-lived excited-state (τ = 68.8 ns) and a larger apparent quantum yield (Φapp = 1.80%) compared to the parent MIL-125-NH2 (Eg = 2.56 eV, Φapp = 0.31%, τ = 12.8 ns), making it a promising candidate for the next generation of photocatalysts for solar fuel production based on earth-abundant elements

A Combined Mechanochemical and Calcination Route to Mixed Cobalt Oxides for the Selective Catalytic Reduction of Nitrophenols

Para-, or 4-nitrophenol, and related nitroaromatics are broadly used compounds in industrial processes and as a result are among the most common anthropogenic pollutants in aqueous industrial effluent; this requires development of practical remediation strategies. Their catalytic reduction to the less toxic and synthetically desirable aminophenols is one strategy. However, to date, the majority of work focuses on catalysts based on precisely tailored, and often noble metal-based nanoparticles. The cost of such systems hampers practical, larger scale application. We report a facile route to bulk cobalt oxide-based materials, via a combined mechanochemical and calcination approach. Vibratory ball milling of CoCl2(H2O)6 with KOH, and subsequent calcination afforded three cobalt oxide-based materials with different combinations of CoO(OH), Co(OH)2, and Co3O4 with different crystallite domains/sizes and surface areas; Co@100, Co@350 and Co@600 (Co@###; # = calcination temp). All three prove active for the catalytic reduction of 4-nitrophenol and related aminonitrophenols. In the case of 4-nitrophenol, Co@350 proved to be the most active catalyst, therein its retention of activity over prolonged exposure to air, moisture, and reducing environments, and applicability in flow processes is demonstrated