Atomistic simulations of confined species in 2D nanosructures: clays and C-S-H gel

246 p.In this thesis, atomistic simulations have been used to study and predict the properties of molecules and materials. The information provided by the molecular dynamics simulations complements and supports the experiments, helping in the interpretations of the results and serving as a guide for the design of new materials. First, the intercalation of two organic dyes, LDS-722 and pyronin Y, with two smectite clays, Laponite and saponite, has been studied. The simulation of these dye/clay systems has enable the understanding of their photophysical behavior, the dye aggregation and its diffusivity. The mechanical properties of these hybrid materials has also been characterized. Second, the retention of radiocesium in calcium silicate hydrates (C-S-H gel) has been evaluated, considering the impact of Cs concentration, Ca/Si ratio, counterions and Al incorporation in the silicate chains to form C-A-S-H. Third, the strengthening mechanisms in C-S-H gel that incorporates organic additives, APTES and PEG, has also been explored by molecular dynamics simulations. The bulk and Young¿s moduli have been determined by applying a hydrostatic and uniaxial pressures to the simulated systems, considering the effects of the hydrostatic pressure on the silicate chains and hydrogen bond network. The results presented in this thesis contribute to a better understanding of the guest-host interactions at atomic scale in the studied systems and may help in the design of new materials

Cohomology of split algebras and of trivial extensions

We consider associative algebras L over a field provided with a direct sum decomposition of a two-sided ideal M and a sub-algebra A - examples are provided by trivial extensions or triangular type matrix algebras. In this relative and split setting we describe a long exact sequence computing the Hochschild cohomology of L. We study the connecting homomorphism using the cup-product and we infer several results, in particular the first Hochschild cohomology group of a trivial extension never vanishes

Atomistic simulations of confined species in 2D nanosructures: clays and C-S-H gel

246 p.In this thesis, atomistic simulations have been used to study and predict the properties of molecules and materials. The information provided by the molecular dynamics simulations complements and supports the experiments, helping in the interpretations of the results and serving as a guide for the design of new materials. First, the intercalation of two organic dyes, LDS-722 and pyronin Y, with two smectite clays, Laponite and saponite, has been studied. The simulation of these dye/clay systems has enable the understanding of their photophysical behavior, the dye aggregation and its diffusivity. The mechanical properties of these hybrid materials has also been characterized. Second, the retention of radiocesium in calcium silicate hydrates (C-S-H gel) has been evaluated, considering the impact of Cs concentration, Ca/Si ratio, counterions and Al incorporation in the silicate chains to form C-A-S-H. Third, the strengthening mechanisms in C-S-H gel that incorporates organic additives, APTES and PEG, has also been explored by molecular dynamics simulations. The bulk and Young¿s moduli have been determined by applying a hydrostatic and uniaxial pressures to the simulated systems, considering the effects of the hydrostatic pressure on the silicate chains and hydrogen bond network. The results presented in this thesis contribute to a better understanding of the guest-host interactions at atomic scale in the studied systems and may help in the design of new materials

Batteries and Supercapacitors Aging

Electrochemical energy storage is a key element of systems in a wide range of sectors, such as electro-mobility, portable devices, and renewable energy. The energy storage systems (ESSs) considered here are batteries, supercapacitors, and hybrid components such as lithium-ion capacitors. The durability of ESSs determines the total cost of ownership, the global impacts (lifecycle) on a large portion of these applications and, thus, their viability. Understanding ESS aging is a key to optimizing their design and usability in terms of their intended applications. Knowledge of ESS aging is also essential to improve their dependability (reliability, availability, maintainability, and safety). This Special Issue includes 12 research papers and 1 review article focusing on battery, supercapacitor, and hybrid capacitor aging

A set-membership state estimation algorithm based on DC programming

This paper presents a new approach to guaranteed state estimation for nonlinear discrete-time systems with a bounded description of noise and parameters. The sets of states that are consistent with the evolution of the system, the measured outputs and bounded noise and parameters are represented by zonotopes. DC programming and intersection operations are used to obtain a tight bound. An example is given to illustrate the proposed algorithm.Ministerio de Ciencia y Tecnología DPI2006-15476-C02-01Ministerio de Ciencia y Tecnología DPI2007-66718-C04-01

Nanoscale shear cohesion between cement hydrates: The role of water diffusivity under structural and electrostatic confinement

[EN] The calcium silicate hydrate (C-S-H) controls most of the final properties of the cement paste, including its mechanical performance. It is agreed that the nanometer-sized building blocks that compose the C-S-H are the origin of the mechanical properties. In this work, we employ atomistic simulations to investigate the relaxation process of C-S-H nanoparticles subjected to shear stress. In particular, we study the stress relaxation by rearrangement of these nanoparticles via sliding adjacent C-S-H layers separated by a variable interfacial distance. The simulations show that the shear strength has its maximum at the bulk interlayer space, called perfect contact interface, and decreases sharply to low values for very short interfacial distances, coinciding with the transition from 2 to 3 water layers and beginning of the water flow. The evolution of the shear strength as a function of the temperature and ionic confinement confirms that the water diffusion controls the shear strength.We gratefully acknowledge the financial support by "Departamento de Educacion, Politica Linguistica y Cultura del Gobierno Vasco" (IT912-16, IT1639-22). E.D.-R. acknowledges the postdoctoral fellowship from "Programa Posdoctoral de Perfeccionamiento de Personal Investigador Doctor" of the Basque Government. The authors thank for technical and human support provided by i2basque and SGIker (UPV/EHU/ERDF, EU), for the allocation of computational resources provided by the Scientific Computing Service

Retiro: campus de la tercera edad en Collserola

El programa que se propone es el de “Campus para la tercera edad”. Se trata de un complejo dedicado a las personas mayores que incluye habitaciones, viviendas y centro de día, que comparten salones, cocina, comedor, terrazas y jardines, creándose una nueva comunidad en el barrio de Can Papanaps. Este uso, a parte de por cumplir con la calificación 17.7 del planeamiento, se plantea por responder a dos preguntas fundamentales: ¿Qué le aporta el equipamiento al lugar? y ¿Qué le aporta el lugar al programa? Por un lado, según los datos y estadísticas publicados por el ayuntamiento de Barcelona, el Distrito de Horta-Guinardó cuenta con una población bastante envejecida y con un alto índice de envejecimiento, siendo cada vez mayor el número de personas de más de 65 años. La creación de un complejo dedicado a alojar y cuidar a este sector de la ciudadanía puede ser clave para garantizar la calidad de vida de estas personas en un futuro próximo. Además, el degradado barrio de Can Papanaps se encuentra muy necesitado de una renovación y reactivación, lo cual la construcción del nuevo equipamiento y reurbanización de sus alrededores puede potencialmente conseguir. Por otro lado, el entorno donde se implanta el complejo, las faldas de Collserola, resulta idílico para las personas mayores, ofreciéndoles contacto con la naturaleza, aire fresco, densa vegetación, senderos para el paseo, vistas de la montaña, silencio... Encontrándose al mismo tiempo muy próximo a las redes de comunicación y servicios de la ciudad de Barcelona, con el Hospital Universitario Vall d’Hebron a menos de 2km de distanci

Consideraciones acerca de la administración militar y la requisa en el campo Carlista durante la primera guerra

Since man wield a weapon for war, requisition appears as a closely connected and linked to the same figure. Used by all people, whether under the name of requisition, plunder or loot, his practice has been collected from multiple manuscripts and treated since ancient times. This study analyzed the effect and regulation of the requisition in the current rules, makes an approach to this legal concept in the field of management during the first Carlista War (1833-1840), confirming, given the need for material resources and personal with whom I had to live along the race the Carlista army, the need for the administration, both civil and how military, to go to any means to meet their needs, including with extraordinary requisition was the which was a source of endless complaints from the population on which it was settled, I will be reaching such unsustainable charges for its inhabitants.Desde que el hombre empuño un arma para hacer la guerra, la requisa aparece como una figura íntimamente unida y vinculada a la misma. Empleada por todos los pueblos, ya sea con el nombre de requisa, saqueo o botín, su práctica ha sido recogida en múltiples manuscritos y tratados desde antiguo. El presente trabajo analizada la vigencia y regulación de la requisa en la normativa actual, hace una aproximación a esta figura jurídica en el ámbito de la Administración carlista durante la primera guerra (1833-1840). Se constata así la necesidad de recursos materiales y personales con los que tuvo que convivir a lo largo de la contienda el Ejército carlista y la necesidad de la Administración, tanto civil y cómo militar, de acudir a cualquier medio para cubrir sus necesidades. Entre estos medios se encontraba la requisa, que fue motivo de un sin fin de quejas entre la población, llegando a resultar tales exacciones insostenibles para sus moradores.Since man wield a weapon for war, requisition appears as a closely connected and linked to the same figure. Used by all people, whether under the name of requisition, plunder or loot, his practice has been collected from multiple manuscripts and treated since ancient times. This study analyzed the effect and regulation of the requisition in the current rules, makes an approach to this legal concept in the field of management during the first Carlista War (1833-1840), confirming, given the need for material resources and personal with whom I had to live along the race the Carlista army, the need for the administration, both civil and how military, to go to any means to meet their needs, including with extraordinary requisition was the which was a source of endless complaints from the population on which it was settled, I will be reaching such unsustainable charges for its inhabitants

Osteotomía desrotadora de húmero en parálisis braquial obstétrica: Revisión bibliográfica

Introducción: La parálisis del plexo braquial obstétrico (PPBO) es una patología producida por la lesión del plexo braquial en el momento del parto y generalmente asociada a distocia de hombros. Su incidencia es de 0,6 a 2,6 casos por cada 1.000 recién nacidos vivos y la clínica asocia disfunción y deformidad del miembro superior. El objeSvo de nuestra revisión bibliográfica es comparar la cirugía de osteotomía desrotadora de húmero (ODH) como técnica gold standard en el tratamiento de la PPBO con las diversas alternaSvas quirúrgicas, del mismo modo que el análisis de los beneficios, limitaciones y aspectos de mejora de la ODH. Material y métodos: Se realiza una búsqueda bibliográfica de los estudios publicados entre el 2005 al 2023 sobre resultados de la cirugía de osteotomía de húmero en parálisis braquial en la literatura cienlfica. Se uSlizó como principal buscador Pubmed y se complementó con búsquedas en Scopus y Elsevier. Para evaluar los resultados se unificaron según la escala de Mallet modificada (EMM). Resultados: Después de aplicar criterios de inclusión y exclusión se obtuvieron 24 arlculos entre los que se incluyen metaanálisis, estudios observacionales y estudios experimentales que analizan los resultados postoperatorios de las diferentes técnicas quirúrgicas de la PBO, así como sus principales beneficios y limitaciones. En términos generales, la ODH mejora los resultados de la funcionalidad de la extremidad superior afectada independientemente de la técnica. Sin embargo los resultados de la ODH son inferiores a los reportados en los estudios tras someterse a las cirugías “Triangle Tilt/ModQuad” (TTMQ) y osteotomía humeral triplanar (OHT), técnicas que también permiten restaurar la función de la línea media, y que además reportan mejoras de hasta 6 puntos para la EMM. Conclusiones: La osteotomía desrotadora de húmero sigue siendo la técnica gold standard para tratar la PPBO en pacientes mayores de 7 años, con resultados funcionales ópSmos. Sus resultados en términos de ganancia de funcionalidad de la línea media son excepcionales, sin embargo, las novedosas técnicas “triangle Slt/Mod Quad” y la osteotomía triplanar no solo mejoran a la ODH en términos de línea media, sino que también opSmizan los resultados para el resto categorías Mallet. Consideramos que la aplicación de guías personalizadas de impresión 3D en cirugías de ODH puede mejorar los resultados funcionales de la técnica.Introduction: Obstetric brachial plexus palsy (PPBO) is an affliction produced by an injury in brachial plexus during delivery in birth and commonly related to shoulder dystocia. Its incidence is about 0,6 to 2,6 every 1000 live births, and it is clinically associated with glenohumeral joint dysfunction and deformity in upper extremities. The objective of our bibliographic revision is to compare derotational humeral osteotomy as gold standard technique in Obstetric brachial plexus palsy treatment to other surgery alternatives, as well as analyze benefits, limitations and tricks to improve ODH. Material and methods: A bibliographic review is carried out for studies published between 2005 and 2023 on the results of humeral derotational osteotomy surgery in brachial plexus birth palsy. Pubmed was used as the principal resource. Scopus and Elsevier were used too. To evaluate results, all of them were aligned according to modified Mallet scale (EMM). Results: After applying search inclusion and exclusion criteria we have obtained 24 articles including metanalysis, observational studies and experimental studies which analyses postoperative results in every different PPBO treatment techniques, as well as their principal benefits and limitations. In general terms, ODH can improve functional results in the affected upper extremity regardless of the technique application. However, ODH results seems to be inferior to Triangle Tilt (TTMQ) and Triplanar humeral osteotomy (OHT). Both last procedures can also restore midline functionality in addition to improving Mallet scale score up to 6 points. Conclusion: Derotational humeral osteotomy (ODH) is currently the gold standard technique to treat patients older than 7 years, with successful functional outcomes. Its results in terms of upgrading midline functionality are also outstanding. However, recent procedures such as Triangle tilt/Mod Quad (TTMQ) and Triplanar humeral osteotomy (OHT) may not only improve ODH in midline functionality outcomes but also optimize every Mallet scale category punctuation

Aging aware adaptive control of Li-ion battery energy storage system for flexibility services provision

Battery energy storage systems (BESSs) play a major role as flexible energy resource (FER) in active network management (ANM) schemes by bridging gaps between non-concurrent renewable energy sources (RES)-based power generation and demand in the medium-voltage (MV) and low-voltage (LV) electricity distribution networks. However, Lithium-ion battery energy storage systems (Li-ion BESS) are prone to aging resulting in decreasing performance, particularly its reduced peak power output and capacity. BESS controllers when employed for providing technical ancillary i.e. flexibility services to distribution (e.g. through ANM) or transmission networks must be aware of changing battery characteristics due to aging. Particularly of importance is BESSs' peak power changes aiding in protection of the Li-ion BESS by restricting its operation limits of it for safety reasons and improving its lifetime in the long run. In this paper, firstly an architecture for ANM scheme is designed considering Li-ion BESSs as one of the FERs in an existing smart grid pilot (Sundom Smart Grid, SSG) in Vaasa, Finland. Further, Li-ion BESS controllers are designed to be adaptive in nature to include its aging characteristics, i.e. tracking the changing peak power as the aging parameter, when utilised for ANM operation in the power grid. Peak power capability of the Li-ion nickel‑manganese‑cobalt (NMC) chemistry-based battery cell has been calculated with the experimental data gathered from accelerated aging tests performed in the laboratory. Impact of such aging aware and adaptive Li-ion BESS controllers on the flexibility services provision for power system operators needs will be analysed by means of real-time simulation studies in an existing SSG pilot./© 2022 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).fi=vertaisarvioitu|en=peerReviewed