Design of Covalent Organic Frameworks for Methane Storage

We designed 14 new covalent organic frameworks (COFs), which are expected to adsorb large amounts of methane (CH_4) at 298 K and up to 300 bar. We have calculated their delivery uptake using grand canonical Monte Carlo (GCMC) simulations. We also report their thermodynamic stability based on 7.5 ns molecular dynamics simulations. Two new frameworks, COF-103-Eth-trans and COF-102-Ant, are found to exceed the DOE target of 180 v(STP)/v at 35 bar for methane storage. Their performance is comparable to the best previously reported materials: PCN-14 and Ni-MOF-74. Our results indicate that using thin vinyl bridging groups aid performance by minimizing the interaction methane-COF at low pressure. This is a new feature that can be used to enhance loading in addition to the common practice of adding extra fused benzene rings. Most importantly, this report shows that pure nonbonding interactions, van der Waals (vdW) and electrostatic forces in light elements (C, O, B, H, and Si), can rival the enhancement in uptake obtained for microporous materials derived from early transition metals

High H_2 Uptake in Li-, Na-, K-Metalated Covalent Organic Frameworks and Metal Organic Frameworks at 298 K

The Yaghi laboratory has developed porous covalent organic frameworks (COFs), COF102, COF103, and COF202, and metal–organic frameworks (MOFs), MOF177, MOF180, MOF200, MOF205, and MOF210, with ultrahigh porosity and outstanding H2 storage properties at 77 K. Using grand canonical Monte Carlo (GCMC) simulations with our recently developed first principles based force field (FF) from accurate quantum mechanics (QM), we calculated the molecular hydrogen (H2) uptake at 298 K for these systems, including the uptake for Li-, Na-, and K-metalated systems. We report the total, delivery and excess amount in gravimetric and volumetric units for all these compounds. For the gravimetric delivery amount from 1 to 100 bar, we find that eleven of these compounds reach the 2010 DOE target of 4.5 wt % at 298 K. The best of these compounds are MOF200-Li (6.34) and MOF200-Na (5.94), both reaching the 2015 DOE target of 5.5 wt % at 298 K. Among the undoped systems, we find that MOF200 gives a delivery amount as high as 3.24 wt % while MOF210 gives 2.90 wt % both from 1 to 100 bar and 298 K. However, none of these compounds reach the volumetric 2010 DOE target of 28 g H_2/L. The best volumetric performance is for COF102-Na (24.9), COF102-Li (23.8), COF103-Na (22.8), and COF103-Li (21.7), all using delivery g H_2/L units for 1–100 bar. These are the highest volumetric molecular hydrogen uptakes for a porous material under these thermodynamic conditions. Thus, one can obtain outstanding H_2 uptakes with Li, Na, and K doping of simple frameworks constructed from simple, cheap organic linkers. We present suggestions for strategies for synthesis of alkali metal-doped MOFs or COFs

Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks

This critical review covers the application of computer simulations, including quantum calculations (ab initio and DFT), grand canonical Monte-Carlo simulations, and molecular dynamics simulations, to the burgeoning area of the hydrogen storage by metal–organic frameworks and covalent-organic frameworks. This review begins with an overview of the theoretical methods obtained from previous studies. Then strategies for the improvement of hydrogen storage in the porous materials are discussed in detail. The strategies include appropriate pore size, impregnation, catenation, open metal sites in metal oxide parts and within organic linker parts, doping of alkali elements onto organic linkers, substitution of metal oxide with lighter metals, functionalized organic linkers, and hydrogen spillover (186 references)

Adsorption Mechanism and Uptake of Methane in Covalent Organic Frameworks: Theory and Experiment

We determined the methane (CH_4) uptake (at 298 K and 1 to 100 bar pressure) for a variety of covalent organic frameworks (COFs), including both two-dimensional (COF-1, COF-5, COF-6, COF-8, and COF-10) and three-dimensional (COF-102, COF-103, COF-105, and COF-108) systems. For all COFs, the CH_4 uptake was predicted from grand canonical Monte Carlo (GCMC) simulations based on force fields (FF) developed to fit accurate quantum mechanics (QM) [second order Møller−Plesset (MP2) perturbation theory using doubly polarized quadruple-ζ (QZVPP) basis sets]. This FF was validated by comparison with the equation of state for CH_4 and by comparison with the experimental uptake isotherms at 298 K (reported here for COF-5 and COF-8), which agrees well (within 2% for 1−100 bar) with the GCMC simulations. From our simulations we have been able to observe, for the first time, multilayer formation coexisting with a pore filling mechanism. The best COF in terms of total volume of CH_4 per unit volume COF absorbent is COF-1, which can store 195 v/v at 298 K and 30 bar, exceeding the U.S. Department of Energy target for CH_4 storage of 180 v/v at 298 K and 35 bar. The best COFs on a delivery amount basis (volume adsorbed from 5 to 100 bar) are COF-102 and COF-103 with values of 230 and 234 v(STP: 298 K, 1.01 bar)/v, respectively, making these promising materials for practical methane storage

Galician 1991-2021. Demographic analysis of the last three decades and future prospects

[Resumen] Galicia es una de las CC.AA. españolas que más está sintiendo las dos dinámicas demográficas típicas de la actualidad: el descenso de la natalidad y el aumento de la esperanza de vida. Con datos desde el año 1991 al presente y una mirada hacia el futuro, en este trabajo se ha puesto la lupa en la situación demográfica gallega en general, así como de sus siete grandes ciudades en particular. Todo ello sin olvidar la incesante despoblación rural, con distintos municipios analizados, que muestran contraste por el entorno que les condiciona. Una vez puesta sobre la mesa, se han analizado las consecuencias de esta dinámica para ver si la situación es tan grave como apunta la opinión generalizada.[Resumo] Galicia é unha das CC.AA. españolas que máis está a sentir as dúas dinámicas demográficas típicas da actualidade: o descenso da natalidade e o aumento da esperanza de vida. Con datos dende o ano 1991 ao presente e unha mirada cara ao futuro, neste traballo púxose a mira na situación demográfica galega xeral, así como da das súas sete grandes ciudades en particular. Todo isto sen olvidar a incesante despoboación rural, con distintos concellos analizados, que mostran contraste polo entorno que lles condiciona. Unha vesto posta sobre a mesa, analizáronse as consecuencias desta dinámica para ver se a situación é tan grave como apunta a opinión xeral.[Abstract] Galicia is one of the Spanish Autonomous Communities that is most experiencing the two typical demographic dynamics of today: the drop in the birth rate and the increase in life expectancy. With data from 1991 to the present and a look towards the future, this work has focused on the Galician demographic situation in general, as well as its seven large cities in particular. All this without forgetting the incessant rural depopulation, with different municipalities analyzed, which show a contrast due to the environment that conditions them. Once put on the table, the consequences of this dynamic have been analyzed to see if the situation is as serious as the general opinion suggests.Traballo fin de grao (UDC.SOC). Socioloxía. Curso 2022/202

Inglés I, experiencias con el primer curso en línea de la Coordinación de Lenguas Extranjeras de la UAM-A

1 archivo PDF (23 páginas)La CELEX de la UAM-A ha visto duplicada la demanda de los alumnos para cursar los tres primeros niveles de inglés. La CELEX decidió realizar un proyecto para ofrecer los 3 cursos básicos de inglés, nivel “A”, en línea como una opción para cubrir el requisito de idioma. En este trabajo se presentan los resultados del primer piloteo que se llevó a cabo del curso, y una reflexión sobre los mismos a fin de mejorar el funcionamiento

Generative semantic mechanisms within morphologically complex words

[EN] This paper seeks to introduce an alternative perspective on the treatment of derivation within afunctional framework like Role and Reference Grammar (RRG). By taking a functional perspective, we assume that word formation is a two-dimensional phenomenon involving both onomasiological and grammatical components. Furthermore, grammatical processes are considered to be semantically motivated. In order to properly account for the internal mechanisms involved in word formation, we formulate affixal lexical representations by using Lexical Templates as devised within the LCM (see Mairal Usón & Faber 2007; Mairal Usón & Ruíz de Mendoza 2008a,b; Ruiz de Mendoza & Mairal Usón 2008; Butler 2009; Cortés Rodríguez 2009, among others).This paper has been developed within the framework of two research projects funded by Ministerio de Ciencia e Innovación (Refs: FFI2008-05035-c02-02/FILO and FFI2011-29798-C02-02); the research on which this paper is based is also part of the investigation carried out within the Structuring Project NEUROCOG, from Agencia Canaria de Investigación, Innovación y Sociedad de la Información.Sosa Acevedo, E. (2012). Generative semantic mechanisms within morphologically complex words. Revista de Lingüística y Lenguas Aplicadas. 7:239-248. https://doi.org/10.4995/rlyla.2012.1139SWORD2392487Batiukova, O. (2008). "Morfología: del léxico a la sintaxis oracional", in Actas del VIII Congreso de Lingüística General. Universidad Autónoma de Madrid. Available online at [http://www.lllf.uam.es/clg8/actas/index.html].Booij, G. (1988). "The relation between inheritance and argument-linking: deverbal nouns in Dutch", in M. Everaert, A. Evers, R. Huybrechts & M. Trommelen (eds.) Morphology and Modularity. Dordrecht: Foris, 57-74.Booij, G. (2005). "Compounding and derivation: evidence for Construction Morphology", in W. U. Dressler, D. Kastovsky, O. Pfeiffer & F. Rainer (eds.), Demarcation in Morphology. Amsterdam/Philadelphia: John Benjamins, 111-139.Booij, G. (2009). "Construction morphology and compounding", in R. Lieber & P. Štekauer (eds.) The Oxford Handbook of Compounding. Oxford: Oxford University Press, 201-216.Booij, G. & Lieber R. (2004). "On the paradigmatic nature of affixal semantics in English and Dutch", Linguistics 42, 327-357. http://dx.doi.org/10.1515/ling.2004.011Butler, C. S. (2009). "The Lexical Constructional Model: Genesis, strengths and challenges", in C.S. Butler & J. Martín Arista (eds.) Deconstructing Constructions. Amsterdam/Philadelphia: John Benjamins, 117-152.Cortés Rodríguez, F. J. (2006a). "Derivational Morphology in Role and Reference Grammar: A New Proposal", RESLA: Revista Española de Lingüística Aplicada 19, 41-66.Cortés Rodríguez, F. J. (2009). "The Inchoative Construction: Semantic Representation and Unification Constraints", in C. S. Butler & J. Martín Arista (eds.) Deconstructing Constructions. Amsterdam: John Benjamins, 247-270.Cortés Rodríguez, Francisco J. & M. Jesús Pérez Quintero. (2002). "On the Syntax-Semantics Interface in Word-Formation: The case of -er Nominalizations". In R. Mairal & M. J. Pérez Quintero (eds) New Perspectives on Predicate Structure in Functional Grammar. Berlin-New York: Mouton de Gruyter, 213-246.Cortés Rodríguez, F. J. & Sosa Acevedo, E. (2008). "The morphology-semantics interface in word-formation", Revista Canaria de Estudios Ingleses, 57, 91-108.Cortés Rodríguez, F. J. & Sosa Acevedo, E. (in press). "La morfología derivativa en la GPR" in R. Mairal Usaón & C. González-Vergara (eds.) La Gramática del Papel y la Referencia. Introducción, avances y aplicaciones. Madrid: AKAL.Coseriu, E. (1978). Gramática, semántica, universales, Madrid, Gredos.CREA, Corpus de referencia del español actual. Real Academia Española. Banco de datos [online] [26/11/2011]:Faber, P. & Mairal Usón, R. (1999). Constructing a Lexicon of English Verbs. Berlin-Nueva York: Mouton de Gruyter. http://dx.doi.org/10.1515/9783110800623Lieber, R. (1992). Deconstructing Morphology. Chicago: University of Chicago Press.Lieber, R. (2004). Morphology and Lexical Semantics. Cambridge: Cambridge University Press. http://dx.doi.org/10.1017/CBO9780511486296Lieber, R. (2005). "English Word-Formation Processes", in P. Štekauer & R. Lieber (eds.) Handbook of Word-Formation. Dordrecht: Springer, 375- 428. http://dx.doi.org/10.1007/1-4020-3596-9_16Lieber, R. (2009). "A lexical semantic approach to compounding", in L. Rochelle & P. Štekauer (eds.) The Oxford Handbook of Compounding. Oxford: Oxford University Press, 78-104.Mairal Usón, R. & Faber, P. (2007). "Lexical Templates within a Functional Cognitive Theory of Meaning", Annual Review of Cognitive Linguistics 5, 137-172. http://dx.doi.org/10.1075/arcl.5.07maiMairal Usón, R. and F.J Ruiz de Mendoza Ibáñez. (2008a). "Internal and external constraints in meaning construction: the lexicon-grammar continuum", in Estudios de Filología Inglesa: Homenaje a la Dra. Asunción Alba Pelayo. Madrid: UNED. Available online at [http://www.lexicom.es/drupal/files/constraints.pdf]Mairal Usón, R. & Ruiz de Mendoza Ibáñez, F. J. (2008b). "New Challenges for Lexical Representation within the Lexical-Constructional Model", in Revista Canaria de Estudios Ingleses, vol. 57, 137-158.Mairal Usón, R. & Ruiz de Mendoza Ibáñez F.J. (2009). "Levels of description and explanation in meaning construction", in C.S. Butler and J. Martín Arista (eds.) Deconstructing Constructions. Amsterdam/Philadelphia: John Benjamins, 153-198.Martín Arista, J. (2009). "A typology of Morphological Constructions", in C. S. Butler & J. Martín Arista (eds.) Deconstructing Constructions. Amsterdam: John Benjamins, 85-116.Nolan, B. (2010). "The Layered Structure of the Modern Irish Word: An RRG Account of Derivational Morphology Based on Lexeme Constructional Schemata", in W. Nakamura (ed.) Proceedings of the X International Conference on Role and Reference Grammar. Universidad de California, Berkeley, USA. Available online at [http://linguistics.buffalo.edu/people/faculty/vanvalin/rrg/ProceedingsofRRG2009_02.pdf]Pustejovsky, J. (1995). The Generative Lexicon, Cambridge. Mass.: MIT Press.Pustejovsky, J. (2001). "Type Construction and the logic of Concepts", in P. Bouillon & F. Busa (eds.) The Syntax of Word Meaning, Cambridge: Cambridge University Press. http://dx.doi.org/10.1017/CBO9780511896316.009Ruiz de Mendoza Ibáñez, F. J. and R. Mairal Usón. (2008). "Levels of description and constraining of factors in meaning construction: an introduction to the Lexical Constructional Model", Folia Lingüística: Acta Societatis Linguisticae Europaeae 42, 355-400.Štekauer, P. (2005a). Meaning Predictability in Word Formation. Amsterdam / Philadelphia: John Benjamins.Štekauer, P. (2005b). "Onomasiological Approach to Word-Formation", in P. Štekauer & R. Lieber (eds.) Handbook of Word-Formation. Dordrecht: Springer, 207-232. http://dx.doi.org/10.1007/1-4020-3596-9_9Van Valin, R.D. and R. LaPolla (1997). Syntax. Structure, Meaning and Function. Cambridge: Cambridge University Press. http://dx.doi.org/10.1017/CBO9781139166799Van Valin, R.D. (2005). Exploring the Syntax-Semantic Interface. Cambridge: Cambridge University Press. http://dx.doi.org/10.1017/CBO978051161057

Efecto de un programa de ejercicios de coordinación viso-motriz virtual para escolares

Spa: El fomento de habilidades motrices en la fase de operaciones concretas, es una etapa de suma importancia, pues es en esta donde se pone de manifiesto la adquisición de movimientos y destrezas físicas que serán trascendentales en sus rendimientos corporales futuros, tanto en rendimiento deportivo como situaciones cotidianas. Por consiguiente el objetivo de esta investigación fue determinar la influencia de un programa de ejercicios de coordinación visomotriz virtual para escolares de 6 a 11 años del grupo de fútbol de salón del Instituto de la Cultura, el Turismo, el Deporte y la Recreación de Moniquirá – Boyacá, la muestra del estudio se conformó con 12 participantes los cuales fueron ubicados 6 para grupo experimental y 6 para grupo control, y, de esta manera evaluarlos; para llevar a cabo el programa se les entregó a los participantes el material necesario para efectuar las clases. El programa se llevó a cabo en 36 sesiones, 3 por semana, con una duración de 60 minutos cada una, durante 12 semanas. El instrumento utilizado para evaluar la capacidad viso-motriz en los escolares fue el Test 3JS. Los resultados más relevantes indicaron, que en el grupo experimental pretest y postest existen diferencias significativas en el aumento de los niveles de la habilidad viso-motriz, entre los grupos control y experimental postest se encontraron diferencias significativas frente a los niveles presentados por grupo experimental que crecieron, a diferencia de grupo control que disminuyeron. En conclusión se demostró la importancia de implementar programas que impulsen el desarrollo de habilidades coordinativas que ayudan en el fomento de la habilidad viso-motriz, con el propósito de mejorar la formación física e integral de niños y niñas.Eng: The promotion of motor skills in the phase of concrete operations, it is a very important stage, because it is in this where the acquisition of movements and physical skills that will be transcendental in their future bodily performance, both in sports performance and everyday situations. Therefore, the objective of this research was to determine the influence of a program of virtual visual-motor coordination exercises for schoolchildren from 6 to 11 years of the indoor soccer group of the Institute of Culture, Tourism, Sports and Recreation of Moniquirá – Boyacá, the study sample consisted of 12 participants, 6 were placed for the experimental group and 6 for the control group, and, in this way evaluate them; to carry out the program, the participants were given the necessary material to carry out the classes. The program was carried out in 36 sessions, 3 per week, lasting 60 minutes each, for 12 weeks. The instrument used to assess the visualmotor ability in schoolchildren was the 3JS Test. The most relevant results indicated that in the pre-test and post-test experimental group there are significant differences in the increase in the levels of visual-motor ability, between the control and experimental post-test groups, significant differences were found compared to the levels presented by the experimental group that grew, in contrast to the control group that decreased. In conclusion, it was demonstrated the importance of implementing programs that promote the development of coordination skills that help in the promotion of visual-motor skills, with the purpose of improving the physical and comprehensive training of boys and girls.MaestríaMagister en Pedagogía de la Cultura Físic

Perspectiva entre la normatividad laboral y la baja contratación de Personas con Discapacidad

Perspectiva entre la normatividad laboral y la baja contratación de Personas con Discapacida

Distribution patterns of taxonomic and functional richness of small mammals in the Eastern Cordillera of Colombia: implications for prioritization of conservation areas

La región de los Andes tropicales es considerada uno de los hotspots de biodiversidad con las más altas tasas de endemismo del planeta, por lo que es una zona prioritaria para la conservación de la biodiversidad. En Colombia los Andes se dividen en tres ramales, la Cordillera Occidental, Central y Oriental, siendo la ultima la más extensa y ancha donde sobresalen ecosistemas de alta montaña como glaciares, páramos y bosques altoandinos. Estos ecosistemas ofrecen servicios ecosistémicos a la sociedad, siendo el más importante la regulación y abastecimiento hídrico a diferentes poblaciones. Dada la importancia de los ecosistemas de alta montaña presentes en la Cordillera Oriental Colombiana y la alta diversidad de especies que contiene, el objetivo de este trabajo fue describir los patrones de distribución de la riqueza de especies de pequeños mamíferos y sus rasgos funcionales. Para esto, se recopiló la información de todos los registros de especies de pequeños mamíferos en la alta montaña de la Cordillera Oriental y algunos de sus rasgos funcionales analizando sus patrones de distribución en los biomas establecidos en el mapa de ecosistemas continentales, costeros y marinos de Colombia. Esta información se sobrepuso con los mapas multi-temporales de transformación de ecosistemas y el mapa de áreas protegidas de Colombia. Los patrones de riqueza taxonómica y funcional presentaron una distribución similar con altos valores concentrados en biomas Altoandinos y de Paramo y elevaciones intermedias. Los resultados mostraron una transformación del 54% en los ecosistemas de la cordillera Oriental y una baja representación de áreas protegidas. Se priorizaron cuatro biomas de alta montaña para la implementación de acciones de conservación en los biomas de la Cordillera Oriental.The tropical Andes region is considered one of the biodiversity hotspots with the highest rates of endemism on the planet, making it a priority area for biodiversity conservation. In Colombia, the Andes are divided into three branches, the Western, Central and Eastern Cordillera, the latter being the most extensive and widest, where high mountain ecosystems such as glaciers, moorlands and high Andean forests stand out. These ecosystems offer ecosystem services to society, the most important of which is the regulation and supply of water to different populations. Given the importance of the high mountain ecosystems present in the Eastern Colombian Cordillera and the high diversity of species it contains, the objective of this work was to describe the distribution patterns of small mammal species richness and their functional traits. For this purpose, information was compiled from all the records of small mammal species in the high mountains of the Eastern Cordillera and some of their functional traits by analyzing their distribution patterns in the biomes established in the map of continental, coastal and marine ecosystems of Colombia. This information was overlaid with the multi-temporal maps of ecosystem transformation and the map of protected areas of Colombia. The patterns of taxonomic and functional richness presented a similar distribution with high values concentrated in High Andean and Paramo biomes and intermediate elevations. The results showed a 54% transformation in the ecosystems of the Eastern Cordillera and a low representation of protected areas. Four high mountain biomes were prioritized for the implementation of conservation actions in the Eastern Cordillera biomes.Magíster en Conservación y Uso de la BiodiversidadMaestrí