Application of molecular simulation techniques to the design of nanosystems

Nanotechnology is a multidisciplinary branch of science and technology that involves a widerange of different fields such as chemistry, materials science, physics or chemical engineeringwhose goal is the production of new functional materials and devicesthrough the control of their organization at the atomic and molecular scale.Nanotechnology has jumped from research laboratories to our daily life and today all theprogresses made in this field have been translated into direct applications in different fields being electronics and computer science and biomedicine, where the most striking advances have beendone.What differences nanotechnology from traditional chemistry and physics can be summarized inthree points: (i) Analysis and control of the matterat the atomic and molecular level focusing in individual atoms; (ii) the appearance of novel physical properties because of the nanoscopicdimensions; (iii) the possibility of generating new complex functional systems with novelproperties.Modeling and theory are becoming vital to designing and improving nanodevices. The intrinsicnature of nano and supramolecular scale that involves tens, hundreds and thousands of atomsmakes computational chemistry the perfect ally to design new devices and predict their properties. Computational chemistry provides the perfect tools to describe the electronic structureand the dynamic behavior, as well as the properties derived from them, through quantummechanics and classical mechanics formalisms.The suitability of such techniques in the design and improvement of nanodevices as well as theprediction of their properties is clearly proven throughout the four blocks in which this thesis isdivided:· Nanotubes based on natural peptide sequencesNanotubes have gained extensive interest because of their applicability in different fieldsranging from medicine to electronics. Among nanotubes, those based on natural peptidesequences taken from some natural proteins with a tubular or fibrillar motif are gaining abroad attention because of their high biocompatibility, the possibility of adding functionalitiesby tuning them and their potentiality to self-assemble. The enhancement of the ability to retain the tubular geometry of such structures can be achieved by substituting targeted amino acids located in the more flexible parts of the nanoconstruct by synthetic amino acids withlow conformational flexibility providing a larger rigidity to the overall structure.· Dendronized polymersDendronized polymers are a specific kind of macromolecule structure that consists of a linearpolymeric backbone where dendritic units are attached regularly leading to a highly branchedthree-dimensional architecture. This fact provides dendronized polymers the peculiarity of the coexistence within the same macromolecule of three topological regions: (i) the internalbackbone; (ii) the dendron region around the backbone and (iii) the external surface. Thesemolecules have a wide range of applications in different fields such as biomedical engineering, host-guest chemistry or catalysis.· Theoretical study of ð-conjugated systemsConducting polymers are polymers bearing a characteristic polyconjugated nature which makethem electronic conductors. In particular thiophene-based conducting polymers have been widely studied because of their electric and nonlinear optical properties, excellent environmentalstability and relatively low cost of production. Due to the crucial role played by the electronicstructure of these systems in their relevant properties, a good knowledge of it is a key factor todesign and improve new conducting polymers. To achieve this goal QM calculations suitperfectly to get accurate estimates of such properties.· Molecular actuators and sensors based on conducting polymersBoth experimental and computational research in nanoactuators and nanosensors are widelyreported in the literature. Among them, those based in conducting polymers are flourishingbecause of their great transport properties, electrical conductivity or rate of energy migrationwhich provide amplified sensitivity in nanosensors and a rapid response in nanoactuators. In thissense electron-rich thiophene-based oligomers and polymers combined with versatilecalix[4]arenes units are presented in the present thesis. Calix[4]arenes are synthetic macrocyclic molecules consisting of four phenol or anisole rings connected via methylene bridges that canhost different guest molecules leading to conformational rearrangement of the whole device making it useful to be employed as a sensor or actuator

Фінансовий облік. Методичні рекомендації до виконання курсової роботи з дисципліни для студентів денної та заочної форм навчання напряму підготовки 6.030509 Облік і аудит

Містять тематику курсових робіт. Супроводжуються методичними порадами до виконання, оформлення, захисту залікових робіт і досліджень. Призначено для організації самостійної роботи студентів денної та заочної форм навчання напряму 6.030509 Облік і аудит з виконання курсової роботи на основі використання ними теоретичних і практичних знань, навичок та вмінь, отриманих під час вивчення дисциплін «Фінансовий облік 1» та «Фінансовий облік 2». Орієнтовано на активізацію виконавчого етапу навчальної діяльності студентів та на формування в студентів практичних професійних навичок і вмінь, необхідних для подальшого засвоєння навчальних дисциплін професійно-практичного циклу

A Precise Electrical Disturbance Generator for Neural Network Training with Real Level Output

Power Quality is defined as the study of the quality of electric power lines. The detection and classification of the different disturbances which cause power quality problems is a difficult task which requires a high level of engineering expertise. Thus, neural networks are usually a good choice for the detection and classification of these disturbances. This paper describes a powerful tool, developed by the Institute for Natural Resources and Agrobiology at the Scientific Research Council (CSIC) and the Electronic Technology Department at the University of Seville, which generates electrical patterns of disturbances for the training of neural networks for PQ tasks. This system has been expanded to other applications (as comparative test between PQ meters, or test of effects of power-line disturbances on equipment) through the addition of a specifically developed high fidelity power amplifier, which allows the generation of disturbed signals at real levels.Ministerio de Ciencia y Tecnología DPI2006-15467-C02-0

Mercury and selenium binding biomolecules in terrestrial mammals (Cervus elaphus and Sus scrofa) from a mercury exposed area

Acknowledgements The authors are grateful to Junta de Comunidades de Castilla-La Mancha (PCC-05-004-2, PAI06-0094, PCI-08-0096, PEII09-0032-5329) and the Ministerio de Economía y Competitividad (CTQ2013-48411-P) for financial support. M.J. Patiño Ropero acknowledges the Junta de Comunidades de Castilla-La Mancha for her PhD. fellowship.Peer reviewedPostprin

OLIMPO, An Ad-Hoc Wireless Sensor Network Simulator for Public Utilities Applications

This paper introduces OLIMPO, an useful simulation tool for researchers who are developing wireless sensor communication protocols. OLIMPO is a discreteevent simulator design to be easily recon gured by the user, providing a way to design, develop and test communication protocols. In particular, we have designed a self-organizing wireless sensor network for low data rate. Our premise is that, due to their inherent spread location over large areas, wireless sensor networks are well-suited for SCADA applications, which require relatively simple control and monitoring. To show the facilities of our simulator, we have studied our network protocol with OLIMPO, developing several simulations. The purpose of these simulations is to demonstrate, quantitatively, the capability of our network to support this kind of applications

VICARED: A Neural Network Based System for the Detection of Electrical Disturbances in Real Time

The study of the quality of electric power lines is usually known as Power Quality. Power quality problems are increasingly due to a proliferation of equipment that is sensitive and polluting at the same time. The detection and classification of the different disturbances which cause power quality problems is a difficult task which requires a high level of engineering knowledge. Thus, neural networks are usually a good choice for the detection and classification of these disturbances. This paper describes a powerful system for detection of electrical disturbances by means of neural networks

Designing personalised mHealth solutions: An overview

Introduction: Mobile health, or mHealth, is based on mobile information and communication technologies and provides solutions for empowering individuals to participate in healthcare. Personalisation techniques have been used to increase user engagement and adherence to interventions delivered as mHealth solutions. This study aims to explore the current state of personalisation in mHealth, including its current trends and implementation. Materials and Methods: We conducted a review following PRISMA guidelines. Four databases (PubMed, ACM Digital Library, IEEE Xplore, and APA PsycInfo) were searched for studies on mHealth solutions that integrate personalisation. The retrieved papers were assessed for eligibility and useful information regarding integrated personalisation techniques. Results: Out of the 1,139 retrieved studies, 62 were included in the narrative synthesis. Research interest in the personalisation of mHealth solutions has increased since 2020. mHealth solutions were mainly applied to endocrine, nutritional, and metabolic diseases; mental, behavioural, or neurodevelopmental diseases; or the promotion of healthy lifestyle behaviours. Its main purposes are to support disease self- management and promote healthy lifestyle behaviours. Mobile applications are the most prevalent technological solution. Although several design models, such as user-centred and patient-centred designs, were used, no specific frameworks or models for personalisation were followed. These solutions rely on behaviour change theories, use gamification or motivational messages, and personalise the content rather than functionality. A broad range of data is used for personalisation purposes. There is a lack of studies assessing the efficacy of these solutions; therefore, further evidence is needed. Discussion: Personalisation in mHealth has not been well researched. Although several techniques have been integrated, the effects of using a combination of personalisation techniques remain unclear. Although personalisation is considered a persuasive strategy, many mHealth solutions do not employ it. Conclusions: Open research questions concern guidelines for successful personalisation techniques in mHealth, design frameworks, and comprehensive studies on the effects and interactions among multiple personalisation techniques

SABIO: Soft Agent for Extended Information Retrieval

In the current study, an integrated system called SABIO is presented. The current system applies Information Retrieval (IR) techniques developed for collections of textual documents to nontextual corpa. SABIO integrates a fuzzy logic-based procedure for IR. Its search algorithm improves the IR efficiency and decreases the computational burden by using a fuzzy logic-based procedure for IR. This procedure is integrated in a flexible and fault-tolerant, human-reasoning-based search algorithm. The Accumulated Knowledge Set (AKS) of the system is sorted in a hierarchic multilevel tree-structure-like ontology. The objects in the AKS are represented using a novel human-reasoning-based-method. This representation takes into account the occurrence of related terms. The system uses a novel fuzzy logic-based term-weighting (TW) method. The developed fuzzy logic method improves the classical term frequency–inverse document frequency (TF=IDF) method, generally used for TW. The abovementioned system is the core of a wizard for search into the website of the University of Seville, www.us.es, which is currently in testing