95 research outputs found

    Continuous Perception for Immersive Interaction and Computation in Molecular Sciences

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    Chemistry aims to understand the structure and reactions of molecules, which involve phenomena occurring at microscopic scales. However, scientists perceive the world at macroscopic scales, making it difficult to study complex molecular objects. Graphical representations, such as structural formulas, were developed to bridge this gap and aid in understanding. The advent of Quantum Mechanics further increased the complexity of the representation of microscopic objects. This dichotomy between conceptual representation and predictive quantification forms the foundation of Chemistry, now further explored with the rise of Artificial Intelligence. Recent advancements in computational sciences, increased computational power, and developments in Machine-Learning (ML) raise questions about the traditional scientific method. Computational scientists, who have relied on approximations based on fundamental rules, now face the possibility of accurately simulating nature without strictly adhering to its laws. This shift challenges the association between progress in understanding a phenomenon and the ability to predict it. Deep learning models can not only make predictions but also create new data. While these techniques find applications in fields like Natural Language Processing, they suffer from limitations and lack true intelligence or awareness of physical laws. The thesis aims to create mathematical descriptors for atom types, bond types, and angle types in ML procedures, ensuring the retention of their chemical meaning. The goal is to make quantitative predictions while interpreting changes in descriptors as chemical changes. To achieve this, the thesis develops a software called Proxima for Molecular Perception, which automatically perceives features from molecules. Proxima treats strongly coupled electrons as covalent bonds and lone pairs, while delocalized electrons are modeled using a Tight-Binding model. The resulting Molecular Graph captures the weak interactions between these units. Overall, this thesis explores the intersection of computational chemistry and Machine-Learning to enhance our understanding and predictive capabilities in the field of Chemistry by building the so-called Virtual Laboratory, a virtual environment with automatic access to structural databases to test chemical ideas on the fly (pre-processing) and explore the output of computational software (post-processing).  &nbsp

    Understanding Quantum Technologies 2022

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    Understanding Quantum Technologies 2022 is a creative-commons ebook that provides a unique 360 degrees overview of quantum technologies from science and technology to geopolitical and societal issues. It covers quantum physics history, quantum physics 101, gate-based quantum computing, quantum computing engineering (including quantum error corrections and quantum computing energetics), quantum computing hardware (all qubit types, including quantum annealing and quantum simulation paradigms, history, science, research, implementation and vendors), quantum enabling technologies (cryogenics, control electronics, photonics, components fabs, raw materials), quantum computing algorithms, software development tools and use cases, unconventional computing (potential alternatives to quantum and classical computing), quantum telecommunications and cryptography, quantum sensing, quantum technologies around the world, quantum technologies societal impact and even quantum fake sciences. The main audience are computer science engineers, developers and IT specialists as well as quantum scientists and students who want to acquire a global view of how quantum technologies work, and particularly quantum computing. This version is an extensive update to the 2021 edition published in October 2021.Comment: 1132 pages, 920 figures, Letter forma

    IoT and Sensor Networks in Industry and Society

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    The exponential progress of Information and Communication Technology (ICT) is one of the main elements that fueled the acceleration of the globalization pace. Internet of Things (IoT), Artificial Intelligence (AI) and big data analytics are some of the key players of the digital transformation that is affecting every aspect of human's daily life, from environmental monitoring to healthcare systems, from production processes to social interactions. In less than 20 years, people's everyday life has been revolutionized, and concepts such as Smart Home, Smart Grid and Smart City have become familiar also to non-technical users. The integration of embedded systems, ubiquitous Internet access, and Machine-to-Machine (M2M) communications have paved the way for paradigms such as IoT and Cyber Physical Systems (CPS) to be also introduced in high-requirement environments such as those related to industrial processes, under the forms of Industrial Internet of Things (IIoT or I2oT) and Cyber-Physical Production Systems (CPPS). As a consequence, in 2011 the German High-Tech Strategy 2020 Action Plan for Germany first envisioned the concept of Industry 4.0, which is rapidly reshaping traditional industrial processes. The term refers to the promise to be the fourth industrial revolution. Indeed, the first industrial revolution was triggered by water and steam power. Electricity and assembly lines enabled mass production in the second industrial revolution. In the third industrial revolution, the introduction of control automation and Programmable Logic Controllers (PLCs) gave a boost to factory production. As opposed to the previous revolutions, Industry 4.0 takes advantage of Internet access, M2M communications, and deep learning not only to improve production efficiency but also to enable the so-called mass customization, i.e. the mass production of personalized products by means of modularized product design and flexible processes. Less than five years later, in January 2016, the Japanese 5th Science and Technology Basic Plan took a further step by introducing the concept of Super Smart Society or Society 5.0. According to this vision, in the upcoming future, scientific and technological innovation will guide our society into the next social revolution after the hunter-gatherer, agrarian, industrial, and information eras, which respectively represented the previous social revolutions. Society 5.0 is a human-centered society that fosters the simultaneous achievement of economic, environmental and social objectives, to ensure a high quality of life to all citizens. This information-enabled revolution aims to tackle today’s major challenges such as an ageing population, social inequalities, depopulation and constraints related to energy and the environment. Accordingly, the citizens will be experiencing impressive transformations into every aspect of their daily lives. This book offers an insight into the key technologies that are going to shape the future of industry and society. It is subdivided into five parts: the I Part presents a horizontal view of the main enabling technologies, whereas the II-V Parts offer a vertical perspective on four different environments. The I Part, dedicated to IoT and Sensor Network architectures, encompasses three Chapters. In Chapter 1, Peruzzi and Pozzebon analyse the literature on the subject of energy harvesting solutions for IoT monitoring systems and architectures based on Low-Power Wireless Area Networks (LPWAN). The Chapter does not limit the discussion to Long Range Wise Area Network (LoRaWAN), SigFox and Narrowband-IoT (NB-IoT) communication protocols, but it also includes other relevant solutions such as DASH7 and Long Term Evolution MAchine Type Communication (LTE-M). In Chapter 2, Hussein et al. discuss the development of an Internet of Things message protocol that supports multi-topic messaging. The Chapter further presents the implementation of a platform, which integrates the proposed communication protocol, based on Real Time Operating System. In Chapter 3, Li et al. investigate the heterogeneous task scheduling problem for data-intensive scenarios, to reduce the global task execution time, and consequently reducing data centers' energy consumption. The proposed approach aims to maximize the efficiency by comparing the cost between remote task execution and data migration. The II Part is dedicated to Industry 4.0, and includes two Chapters. In Chapter 4, Grecuccio et al. propose a solution to integrate IoT devices by leveraging a blockchain-enabled gateway based on Ethereum, so that they do not need to rely on centralized intermediaries and third-party services. As it is better explained in the paper, where the performance is evaluated in a food-chain traceability application, this solution is particularly beneficial in Industry 4.0 domains. Chapter 5, by De Fazio et al., addresses the issue of safety in workplaces by presenting a smart garment that integrates several low-power sensors to monitor environmental and biophysical parameters. This enables the detection of dangerous situations, so as to prevent or at least reduce the consequences of workers accidents. The III Part is made of two Chapters based on the topic of Smart Buildings. In Chapter 6, Petroșanu et al. review the literature about recent developments in the smart building sector, related to the use of supervised and unsupervised machine learning models of sensory data. The Chapter poses particular attention on enhanced sensing, energy efficiency, and optimal building management. In Chapter 7, Oh examines how much the education of prosumers about their energy consumption habits affects power consumption reduction and encourages energy conservation, sustainable living, and behavioral change, in residential environments. In this Chapter, energy consumption monitoring is made possible thanks to the use of smart plugs. Smart Transport is the subject of the IV Part, including three Chapters. In Chapter 8, Roveri et al. propose an approach that leverages the small world theory to control swarms of vehicles connected through Vehicle-to-Vehicle (V2V) communication protocols. Indeed, considering a queue dominated by short-range car-following dynamics, the Chapter demonstrates that safety and security are increased by the introduction of a few selected random long-range communications. In Chapter 9, Nitti et al. present a real time system to observe and analyze public transport passengers' mobility by tracking them throughout their journey on public transport vehicles. The system is based on the detection of the active Wi-Fi interfaces, through the analysis of Wi-Fi probe requests. In Chapter 10, Miler et al. discuss the development of a tool for the analysis and comparison of efficiency indicated by the integrated IT systems in the operational activities undertaken by Road Transport Enterprises (RTEs). The authors of this Chapter further provide a holistic evaluation of efficiency of telematics systems in RTE operational management. The book ends with the two Chapters of the V Part on Smart Environmental Monitoring. In Chapter 11, He et al. propose a Sea Surface Temperature Prediction (SSTP) model based on time-series similarity measure, multiple pattern learning and parameter optimization. In this strategy, the optimal parameters are determined by means of an improved Particle Swarm Optimization method. In Chapter 12, Tsipis et al. present a low-cost, WSN-based IoT system that seamlessly embeds a three-layered cloud/fog computing architecture, suitable for facilitating smart agricultural applications, especially those related to wildfire monitoring. We wish to thank all the authors that contributed to this book for their efforts. We express our gratitude to all reviewers for the volunteering support and precious feedback during the review process. We hope that this book provides valuable information and spurs meaningful discussion among researchers, engineers, businesspeople, and other experts about the role of new technologies into industry and society

    THIESEL 2022. Conference on Thermo-and Fluid Dynamics of Clean Propulsion Powerplants

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    The THIESEL 2022. Conference on Thermo-and Fluid Dynamic Processes in Direct Injection Engines planned in Valencia (Spain) for 8th to 11th September 2020 has been successfully held in a virtual format, due to the COVID19 pandemic. In spite of the very tough environmental demands, combustion engines will probably remain the main propulsion system in transport for the next 20 to 50 years, at least for as long as alternative solutions cannot provide the flexibility expected by customers of the 21st century. But it needs to adapt to the new times, and so research in combustion engines is nowadays mostly focused on the new challenges posed by hybridization and downsizing. The topics presented in the papers of the conference include traditional ones, such as Injection & Sprays, Combustion, but also Alternative Fuels, as well as papers dedicated specifically to CO2 Reduction and Emissions Abatement.Papers stem from the Academic Research sector as well as from the IndustryXandra Marcelle, M.; Payri Marín, R.; Serrano Cruz, JR. (2022). THIESEL 2022. Conference on Thermo-and Fluid Dynamics of Clean Propulsion Powerplants. Editorial Universitat Politècnica de València. https://doi.org/10.4995/Thiesel.2022.632801EDITORIA

    Characterising the palmitoylation and SUMOylation of cardiac myosin binding protein-C in cardiac health and disease

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    Cardiac myosin binding protein-C (cMyBP-C) is a 12-domain sarcomeric accessory protein that transiently interact with actin, tropomyosin and myosin and regulates the activity of the myofilament to maintain systolic and diastolic function. cMyBPC is influenced by an increasing list of post-translational modifications (PTMs), including phosphorylation, which occurs predominantly in the N-terminal regions and regulates myofilament force and calcium sensitivity. Whilst the central domains have remained lesser studied, evidence suggests they are may promote different conformations of cMyBP-C, influence myosin binding and are a hot-spot for PTMs. This includes the cysteine modification S-glutathionylation, an increase of which impairs cMyBP-C phosphorylation and increases myofilament calcium sensitivity. In this study, the cysteine modification palmitoylation was investigated, which has not been widely reported for myofilament proteins. Acyl resin assisted capture (Acyl-RAC) was used to purify palmitoylated proteins from cardiac tissue and revealed that actin, myosin and cMyBP-C undergo palmitoylation. Upon investigation of different anatomical regions, cMyBP-C palmitoylation may be highest in the left ventricle and appears reduced when these primary cardiomyocytes are cultured. Furthermore, the palmitoylated form of cMyBP-C may be more resistant to salt extraction from the myofilament lattice. In cardiac pathologies, palmitoylation was reduced in the left ventricle of a rabbit model of heart failure (HF) but increased in ischaemic human HF samples. Site directed mutagenesis revealed C623 and C651, in the C4 and C5 domains respectively, to be candidate palmitoylation sites, which have previously been identified to be modified by S-glutathionylation. Isolated myofilaments treated with palmitoyl CoA, which spontaneously attaches to palmitoylated cysteines, showed significantly increased levels of cMyBP-C palmitoylation and reduced calcium sensitivity of force. Whether this is attributed solely to cMyBP-C palmitoylation remains to be determined, nevertheless this study provides novel evidence that palmitoylation is an important regulatory modification for myofilament function. Aside from palmitoylation, preliminary data suggests cMyBP-C also undergoes SUMOylation. This was investigated using a cMyBP-C-UBC9 fusion construct (WT) co-expressed with eGFP-SUMO1, which shows a SUMOylated band shift, and a catalytically inactive mutant (C93A) which cannot be SUMOylated. Purification of the SUMOylated cMyBP-C-UBC9 fusion for mass spectrometry and in silico analysis identified several candidate SUMOylation sites, however individual mutation did not result in the loss of the SUMOylated band. Reduced phosphorylation of SUMOylated form of cMyBP-C-UBC9 was observed in HEK293 cells and in virally infected neonatal ventricular cardiomyocytes treated with isoprenaline, which also show a blunted lusitropic response to isoprenaline. This may indicate that SUMOylation of cMyBP-C can regulate cardiac contractility, however experimental limitations, including lack of in-situ evidence that cMyBP-C is SUMOylated, limit the conclusions that can be drawn from this study. Given the evidence presented here that cMyBP-C palmitoylation is altered in HF, the palmitoylation of other key cardiac substrates was investigated and were found to be altered in animal models and human HF patients in a similar manner. Animal models of cardiac hypertrophy and HF were generally associated with a loss of palmitoylation, whilst human HF showed increased palmitoylation of substrates including NCX1 and Na+/K+ ATPase. As NCX1 is a reported substrate, expression and palmitoylation of DHHC5 was evaluated in these samples. Cardiac hypertrophy was associated with an increase in DHHC5 expression as early as 3- days post injury, however HF development was associated with unchanged or reduced levels of DHHC5. Previous work suggests DHHC5 overexpression may not directly impact protein palmitoylation or cardiomyocyte function, therefore DHHC5 palmitoylation was evaluated to investigate whether its activity may be changed. Interestingly, DHHC5 palmitoylation followed a similar pattern in disease to NCX1. This may indicate that there are upstream factors such as fatty acid availability that influence the palmitoylation of all substrates together. This study provides an insight into changes of palmitoylation in cardiac disease, although given that changes in singly palmitoylated proteins are more easily detected by Acyl-RAC, further characterisation using additional methods is required

    Sustainable Building and Indoor Air Quality

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    This Special Issue addresses a topic of great contemporary relevance; in developed countries, most of peoples’ time is spent indoors and, depending on each person, the presence in the home ranges from 60% to 90% of the day, and 30% of that time is spent sleeping. Taking into account these data, indoor residential environments have a direct influence on human health. In addition to this, in developing countries, significant levels of indoor pollution make housing unsafe, with a detrimental impact on the health of inhabitants. Housing is therefore a key health factor for people all over the world, and various parameters such as air quality, ventilation, hygrothermal comfort, lighting, physical environment, and building efficiency, among others, can contribute to healthy architecture, and the conditions that can result from the poor application of these parameters

    Complementary Pediatrics

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    Complementary Pediatrics covers complementary issues of pediatric subspecialties consisting of ophthalmologic, surgical, psychosocial and administrative issues of frequently used medications. This book volume with its 16 chapters will help get us and patients enlightened with the new developments on these subspecialties' area

    Proceedings of the Resilient Materials 4 Life 2020 (RM4L2020) International Conference

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    The abstracts and posters appearing in this book comprise the proceedings of the RM4L2020 International Conference, held between the 20th and 22nd of September 2021. The posters presented reflect the authors’ opinions and are published as presented and without change (formatting and minor editing expected). Their inclusion in this publication does not necessarily constitute endorsement by the editors, RM4L, or Cardiff University
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