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This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact
Energy storage --- hydrogen storage --- electrochemistry --- hierarchical structure --- nanostructure
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Systems studied in environmental science, due to their structure and the heterogeneity of the entities composing them, often exhibit complex dynamics that can only be captured by hybrid modeling approaches. While several concurrent definitions of “hybrid modeling” can be found in the literature, it is defined here broadly as the approach consisting in coupling existing modelling paradigms to achieve a more accurate or efficient representation of systems. The need for hybrid models generally arises from the necessity to overcome the limitation of a single modeling technique in terms of structural flexibility, capabilities, or computational efficiency. This book brings together experts in the field of hybrid modelling to demonstrate how this approach can address the challenge of representing the complexity of natural systems. Chapters cover applied examples as well as modeling methodology.Systems studied in environmental science, due to their structure and the heterogeneity of the entities composing them, often exhibit complex dynamics that can only be captured by hybrid modeling approaches. While several concurrent definitions of “hybrid modeling” can be found in the literature, it is defined here broadly as the approach consisting in coupling existing modelling paradigms to achieve a more accurate or efficient representation of systems. The need for hybrid models generally arises from the necessity to overcome the limitation of a single modeling technique in terms of structural flexibility, capabilities, or computational efficiency. This book brings together experts in the field of hybrid modelling to demonstrate how this approach can address the challenge of representing the complexity of natural systems. Chapters cover applied examples as well as modeling methodology.
system dynamics --- Multiscale integration --- simulation --- Mixed model --- hierarchical structure --- Combined approach --- machine learning --- agent-based modelling --- paradigm shift --- network
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Atomistic simulations, based on ab-initio and semi-empirical approaches, are nowadays widespread in many areas of physics, chemistry and, more recently, biology. Improved algorithms and increased computational power widened the areas of application of these computational methods to extended materials of technological interest, in particular allowing unprecedented access to the first-principles investigation of their electronic, optical, thermodynamical and mechanical properties, even where experiments are not available. However, for a big impact on the society, this rapidly growing field of computational approaches to materials science has to face the unfavourable scaling with the system size, and to beat the time-scale bottleneck. Indeed, many phenomena, such as crystal growth or protein folding for example, occur in a space/time scale which is normally out of reach of present simulations. Multi-scale approaches try to combine different scale algorithms along with matching procedures in order to bridge the gap between first-principles and continuum-level simulations. This Research Topic aims at the description of recent advances and applications in these two emerging fields of ab-inito and multi-scale materials modelling for both ground and excited states. A variety of theoretical and computational techniques are included along with the application of these methods to systems at increasing level of complexity, from nano to micro. Crossing the borders between several computational, theoretical and experimental techniques, this Research Topic aims to be of interest to a broad community, including experimental and theoretical physicists, chemists and engineers interested in materials research in a broad sense.
molecular dynamics simulations --- Classical and Quantum Monte Carlo methods --- ab-initio --- macromolecular complex --- Materials characterization --- Multiscale and Hierarchical modeling --- mechanical --- Electronic and optical properties of solids --- Carbon-based systems --- materials growth --- Density-functional
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Clay minerals are inexpensive and available materials with a wide range of applications (adsorbent, ion exchanger, support, catalyst, paper coating, ceramic, and pharmaceutical applications, among others). Clay minerals can be easily modified through acid/basic treatments, the insertion of bulky ions or pillars into the interlayer spacing, and acid treatment, improving their physicochemical properties.Considering their low cost and high availability, clay minerals display a relatively high specific surface area in such a way that they have a great potential to be used as catalytic supports, since they can disperse expensive active phases as noble metals on the porous structures of their surfaces. In addition, the low cost of these supports allows their implementation on an industrial scale more easily than other supports, which are only feasible at the laboratory scale. Hydrotalcites (considered as anionic or basic clays) are also inexpensive materials with a great potential to be used as catalysts, since their textural properties could also be modified easily through the insertion of anions in their interlayer spacing. In the same way, these hydrotalcites, formed by layered double hydroxides, can lead to their respective mixed oxides after thermal treatment. These mixed oxides are considered basic catalysts with a high surface area, so they can also be used as catalytic support.
propane dehydrogenation --- hierarchical microstructure --- reconstruction --- high selectivity --- excellent durability --- reduction atmosphere --- coke deposition --- meixnerite --- PtIn/Mg(Al)O/ZnO --- layered double hydroxides --- Cu-based catalysts --- Cu/ZnO/Al2O3 --- furfural --- furfuryl alcohol --- n/a --- CuMgFe --- hydrogenolysis of glycerol --- 1,2-propanediol --- recycled --- isobutane dehydrogenation --- MgF2 promoter --- hydrotalcite-derived composites --- supported Pt-In catalysts --- kaolin --- mesoporous --- heterogeneous catalyst --- esterification --- waste valorization
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This book contains the articles collected for the Special Issue entitled "Micro-nano Surface Functionalization of Materials and Thin Films for Optical Applications" in the journal Coatings (ISSN 2079-6412). These selected articles provide a meaningful overview of recent advances and concepts beyond the state-of-the-art regarding surface functionalization of materials and deposition of thin films to be used in optical applications. The aim was to cover all relevant aspects of the topic (simulation, design, fabrication, characterization and applications) with a special emphasis on non-conventional methods for surface modification of materials, combinations of mature fabrication routes with emerging technologies (i.e., additive manufacturing) and large-area fabrication concepts to pave the way to an industrial utilization of the developed materials. This overview comprises the recent work of reputed scientists from Germany, Austria, Spain and India on: - New developments on the scale-up deposition of transparent conductive materials by magnetron sputtering,- Design of hierarchical surface structures at different scale lengths for nanoimprinting of optical nano- and micro-structures, - Non-conventional preparation of rutile-type TiO2 films at room temperature for optical applications on heat-sensitive substrates, - Design of spectrally selective solar absorber coatings based on computational simulation and ellipsometry measurements.
reactive magnetron sputtering --- transparent conductive oxide --- electronic transport --- doping efficiency --- tin dioxide --- Nanoimprint lithography --- UV-NIL --- reversal NIL --- liquid transfer imprint lithography --- hierarchical structures --- optical micro- and nanostructures --- ITO thin films --- magnetron sputtering --- low temperature deposition --- oxygen flow --- microstructure --- optoelectronic properties --- transparent heaters --- titanium oxide films --- filtered cathodic vacuum arc --- rutile --- optical coatings --- spectrally selective absorber --- multilayer stack --- spectroscopic ellipsometry --- optical constants --- simulation
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The prefrontal cortex (PFC) plays a pivotal role in regulating our emotions. The importance of ventromedial regions in emotion regulation, including the ventral sector of the medial PFC, the medial sector of the orbital cortex and subgenual cingulate cortex, have been recognized for a long time. However, it is increasingly apparent that lateral and dorsal regions of the PFC, as well as neighbouring dorsal anterior cingulate cortex, also play a role. Defining the underlying psychological mechanisms by which these functionally distinct regions modulate emotions and the nature and extent of their interactions is a critical step towards better stratification of the symptoms of mood and anxiety disorders. It is also important to extend our understanding of these prefrontal circuits in development. Specifically, it is important to determine whether they exhibit differential sensitivity to perturbations by known risk factors such as stress and inflammation at distinct developmental epochs. This Special Issue brings together the most recent research in humans and other animals that addresses these important issues, and in doing so, highlights the value of the translational approach.
norepinephrine --- medial prefrontal cortex --- fear extinction --- emotion regulation --- emotion processing --- connectivity --- anticipatory arousal --- Pavlovian --- triadic neural systems model --- prelimbic --- development --- positive and negative --- rat --- Williams Syndrome --- psychological treatment --- glia density --- anxiety --- fMRI --- area 25 --- anhedonia --- adolescence --- adolescent --- autonomic --- amygdala --- neuron density --- neural --- prefrontal cortex --- reliability --- functional magnetic resonance imaging (fMRI) --- networks --- cAMP --- cognitive control --- extinction --- infralimbic --- NMDA --- reward --- calcium --- stress adolescence --- BDNF --- machine learning --- negative affect --- hierarchical control --- emotion --- occasion setting --- serotonin transporter --- ventromedial prefrontal cortex --- psychophysiology --- depression --- aging --- dopamine --- age
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In the last decades, inedible lignocellulosic biomasses have attracted significant attention for being abundant resources that are not in competition with agricultural land or food production and, therefore, can be used as starting renewable material for the production of a wide variety of platform chemicals. The three main components of lignocellulosic biomasses are cellulose, hemicellulose and lignin, complex biopolymers that can be converted into a pool of platform molecules including sugars, polyols, alchols, ketons, ethers, acids and aromatics. Various technologies have been explored for their one-pot conversion into chemicals, fuels and materials. However, in order to develop new catalytic processes for the selective production of desired products, a complete understanding of the molecular aspects of the basic chemistry and reactivity of biomass derived molecules is still crucial. This Special Issue reports on recent progress and advances in the catalytic valorization of cellulose, hemicellulose and lignin model molecules promoted by novel heterogeneous systems for the production of energy, fuels and chemicals.
n/a --- hemicellulose --- catalytic transfer hydrogenolysis reactions --- furfural --- ZSM-5 --- syngas --- renewable aromatics --- Diels–Alder --- lignin --- hydroisomerization --- levulinic acid --- bio-oil upgrade --- metal ferrites --- aromatic ethers --- hierarchical zeolites --- Chilean natural zeolites --- bioethanol --- renewable p-xylene --- desilication --- dimethylfuran --- GC/MS characterization --- biomass --- H-donor molecules --- heterogeneous catalysis --- polyols --- Brønsted acids sites --- spinels --- solketal --- glycerol --- chemical-loop reforming --- zeolite --- cellulose --- insulating oils --- hydrogenolysis --- lignocellulosic biomasses --- bio-insulating oil --- glycidol --- Diels-Alder
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A wide range of ongoing research in the areas of controller design and information engineering reveals that the pace of technological change in this domain seems to be accelerating. The primary focus is on futuristic segments ranging from robotics, genomics to chemical feedstock and electrical storage. The main objective of this special issue was to provide a forum for researchers and practitioners to exchange their latest theoretical and technological achievements and to identify critical issues and challenges for future investigation on topics regarding advanced automation and control techniques based on information system technologies.
fractional calculus --- fractional-order control --- experimental tuning --- smart beam --- vibration suppression --- industrial internet of things --- prediction strategy --- proactive historian --- water industry --- lithium-ion batteries --- fast charging --- battery ageing --- sample and hold --- hierarchical clustering --- multidimensional scaling --- distances --- moving horizon estimation --- Kalman filter --- parameter estimation --- tumor growth estimation --- vibration --- control --- linear quadratic regulator (LQR) --- algebraic Riccati equation --- iteration --- state observer --- viscoelasticity --- mechatronic system --- 6DOF platform --- co-simulation platform --- robust control --- fractional order PID control --- linear parameter varying system --- n/a
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Currently, cobalt and related catalysts are very attractive as they provide many advantages, such as low cost and high activity, in a variety of applications. Cobalt catalysts are among the most active catalysts for Fischer–Tropsch synthesis and they promote the catalytic activity of the hydrodesulfurization catalysts. They also found other significant applications in environmental protection such as oxidation of volatile organic compounds, VOC, persulfate activator, ammonia synthesis, electrocatalysis and many more. Cobalt catalysts are active, stable and exhibit significant oxidation–reduction activity, as the Co can be found either as Co(II) or Co(III). Additionally, many molecules can interact with the cobalt supported phase by co-ordination due to partially filled d-orbital. Co-catalysts can be supported in almost all the inorganic supports such as alumina, titania, zeolites, etc. The cobalt oxide phase can be stabilized on the surface of the support due to variable interactions between the support and cobalt phase. These interactions are crucial for catalytic activity and can be regulated by proper selection of the preparation parameters such as the type of support, the Co loading, impregnation method and thermal conditions.This Special Issue aims to cover recent progress and advances in the field of cobalt and related catalysts.
electrocatalyst --- oxygen reduction reaction --- Al-air battery --- biomass --- nitrogen-doped carbon --- halloysite --- hierarchical materials --- p-xylene oxidation --- terephthalic acid --- cobalt catalyst --- titania --- diffuse reflectance spectroscopy --- sulfamethaxazole --- persulfates --- point of zero charge --- Co–ZSM-5 --- UV–Vis diffuse reflection spectroscopy --- FTIR spectroscopy --- pyridine adsorption --- CO adsorption --- Fischer–Tropsch synthesis --- bimetallic catalyst --- cobalt-nickel alloys --- TPR-XANES/EXAFS --- superstructures --- bicontinuous microemulsion --- oxygen evolution reaction --- metal–metal oxides --- n/a --- Co-ZSM-5 --- UV-Vis diffuse reflection spectroscopy --- Fischer-Tropsch synthesis --- metal-metal oxides
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Control and automation systems are at the heart of our every day lives. This book is a collection of novel ideas and findings in these fields, published as part of the Special Issue on Control and Automation. The core focus of this issue was original ideas and potential contributions for both theory and practice. It received a total number of 21 submissions, out of which 7 were accepted. These published manuscripts tackle some novel approaches in control, including fractional order control systems, with applications in robotics, biomedical engineering, electrical engineering, vibratory systems, and wastewater treatment plants. This Special Issue has gathered a selection of novel research results regarding control systems in several distinct research areas. We hope that these papers will evoke new ideas, concepts, and further developments in the field.
fractional calculus --- fractional-order control --- experimental tuning --- smart beam --- vibration suppression --- industrial internet of things --- prediction strategy --- proactive historian --- water industry --- lithium-ion batteries --- fast charging --- battery ageing --- sample and hold --- hierarchical clustering --- multidimensional scaling --- distances --- moving horizon estimation --- Kalman filter --- parameter estimation --- tumor growth estimation --- vibration --- control --- linear quadratic regulator (LQR) --- algebraic Riccati equation --- iteration --- state observer --- viscoelasticity --- mechatronic system --- 6DOF platform --- co-simulation platform --- robust control --- fractional order PID control --- linear parameter varying system --- n/a
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