Search results for: metal-to-insulator transition
1470 A Comprehensive Review of Electronic Health Records Implementation in Healthcare
Authors: Lateefat Amao, Misagh Faezipour
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Implementing electronic health records (EHR) in healthcare is a pivotal transition aimed at digitizing and optimizing patient health information management. The expectations associated with this transition are high, even towards other health information systems (HIS) and health technology. This multifaceted process involves careful planning and execution to improve the quality and efficiency of patient care, especially as healthcare technology is a sensitive niche. Key considerations include a thorough needs assessment, judicious vendor selection, robust infrastructure development, and training and adaptation of healthcare professionals. Comprehensive training programs, data migration from legacy systems and models, interoperability, as well as security and regulatory compliance are imperative for healthcare staff to navigate EHR systems adeptly. The purpose of this work is to offer a comprehensive review of the literature on EHR implementation. It explores the impact of this health technology on health practices, highlights challenges and barriers to its successful utility, and offers practical strategies that can impact its success in healthcare. This paper provides a thorough review of studies on the adoption of EHRs, emphasizing the wide range of experiences and results connected to EHR use in the medical field, especially across different types of healthcare organizations.Keywords: healthcare, electronic health records, EHR implementation, patient care, interoperability
Procedia PDF Downloads 811469 The Role of Txnrd2 Deficiency in Epithelial-to-Mesenchymal-Transition (EMT) and Tumor Formation in Pancreatic Cancer
Authors: Chao Wu
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Thioredoxin reductase 2 is a mitochondrial enzyme that belongs to the cellular defense against oxidative stress. We deleted mitochondrial Txnrd2 in a KrasG12D-driven pancreatic tumor model. Despite an initial increase in precursor lesions, tumor incidence decreased significantly. We isolated cancer cell lines from these genetically engineered mice and observed an impaired proliferation and colony formation. Reactive Oxygen Species, as determined by DCF fluorescence, were increased. We detected a higher mitochondrial copy number in Txnrd2-deficient cells (KTP). However, measurement of mitochondrial bioenergetics showed no impairment of mitochondrial function and comparable O₂-consumption and extracellular acidification rates. In addition, the mitochondrial complex composition was affected in Txnrd2 deleted cell lines. To gain better insight into the role of Txnrd2, we deleted Txnrd2 in clones from parental KrasG12D cell lines using Crispr/Cas9 technology. The deletion was confirmed by western blot and activity assay. Interestingly, and in line with previous RNA expression analysis, we saw changes in EMT markers in Txnrd2 deleted cell lines and control cell lines. This might help us explain the reduced tumor incidence in KrasG12D; Txnrd2∆panc mice.Keywords: PDAC, TXNRD2, epithelial-to-mesenchymal-transition, ROS
Procedia PDF Downloads 1221468 Synthesis of 2-Aminoisocoumarinoselenazoles via Transition Metal-Free Alkylation and Ru(II)-Catalyzed [4+2] Alkyne Annulation
Authors: Sunil Kumar, Sandip Dhole, Deepak Salunke, Chung-ming Sun
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Heterocycles bearing nitrogen, oxygen, and selenium are present in innumerable biologically active compounds. For instance, coumarin containing dicoumarol acts as naturally occurring anticoagulant. 2-Acylamido selenazole works as Store-Operated Calcium (SOC) channel regulator. Therefore, due to biologically significance of selenazole and coumarin and our quest to develop efficient methodologies for the synthesis of complex heterocycles, the trisubstituted angular isocoumarinoselenazole synthesis was proposed and achieved by starting from nitrobenzoic acid derivative, available commercially. Synthetic procedure involves three steps: i) the construction of 2-aminobenzoselenazoles, ii) their regioselective N-alkylation at position-2 and iii) alkyne insertion via Ru catalyzed C-H activation. Transition metal free synthesis of benzoselenazoles was successfully brought about by the addition/elimination reaction via intramolecular C-Se bond formation. In the next step, N-alkylation of selenazole furnished two regioisomers. Both the isomers exhibited different reactivity towards [4+2] alkyne annulation reaction. The fusion of α-pyrone ring on the benzo[1,3-d]selenazole skeleton was achieved via Ru(II)-catalyzed C-H activation and alkyne insertion. As evident from mechanism, the selenazole 'N' plays an important role for the experiential selectivity.Keywords: alkylation, alkyne insertion, coumarin, selenazole
Procedia PDF Downloads 1251467 Multi-Stakeholder Involvement in Construction and Challenges of Building Information Modeling Implementation
Authors: Zeynep Yazicioglu
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Project development is a complex process where many stakeholders work together. Employers and main contractors are the base stakeholders, whereas designers, engineers, sub-contractors, suppliers, supervisors, and consultants are other stakeholders. A combination of the complexity of the building process with a large number of stakeholders often leads to time and cost overruns and irregular resource utilization. Failure to comply with the work schedule and inefficient use of resources in the construction processes indicate that it is necessary to accelerate production and increase productivity. The development of computer software called Building Information Modeling, abbreviated as BIM, is a major technological breakthrough in this area. The use of BIM enables architectural, structural, mechanical, and electrical projects to be drawn in coordination. BIM is a tool that should be considered by every stakeholder with the opportunities it offers, such as minimizing construction errors, reducing construction time, forecasting, and determination of the final construction cost. It is a process spreading over the years, enabling all stakeholders associated with the project and construction to use it. The main goal of this paper is to explore the problems associated with the adoption of BIM in multi-stakeholder projects. The paper is a conceptual study, summarizing the author’s practical experience with design offices and construction firms working with BIM. In the transition period to BIM, three of the challenges will be examined in this paper: 1. The compatibility of supplier companies with BIM, 2. The need for two-dimensional drawings, 3. Contractual issues related to BIM. The paper reviews the literature on BIM usage and reviews the challenges in the transition stage to BIM. Even on an international scale, the supplier that can work in harmony with BIM is not very common, which means that BIM's transition is continuing. In parallel, employers, local approval authorities, and material suppliers still need a 2-D drawing. In the BIM environment, different stakeholders can work on the same project simultaneously, giving rise to design ownership issues. Practical applications and problems encountered are also discussed, providing a number of suggestions for the future.Keywords: BIM opportunities, collaboration, contract issues about BIM, stakeholders of project
Procedia PDF Downloads 1021466 Comparison of Physical and Chemical Properties of Micro-Silica and Locally Produced Metakaolin and Effect on the Properties of Concrete
Authors: S. U. Khan, T. Ayub, N. Shafiq
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The properties of locally produced metakaolin (MK) as cement replacing material and the comparison of reactivity with commercially available micro-silica have been investigated. Compressive strength, splitting tensile strength, and load-deflection behaviour under bending are the properties that have been studied. The amorphous phase of MK with micro-silica was compared through X-ray diffraction (XRD) pattern. Further, interfacial transition zone of concrete with micro-silica and MK was observed through Field Emission Scanning Electron Microscopy (FESEM). Three mixes of concrete were prepared. One of the mix is without cement replacement as control mix, and the remaining two mixes are 10% cement replacement with micro-silica and MK. It has been found that MK, due to its irregular structure and amorphous phase, has high reactivity with portlandite in concrete. The compressive strength at early age is higher with MK as compared to micro-silica. MK concrete showed higher splitting tensile strength and higher load carrying capacity as compared to control and micro-silica concrete at all ages respectively.Keywords: metakaolin, compressive strength, splitting tensile strength, load deflection, interfacial transition zone
Procedia PDF Downloads 2141465 Controlling the Release of Cyt C and L- Dopa from pNIPAM-AAc Nanogel Based Systems
Authors: Sulalit Bandyopadhyay, Muhammad Awais Ashfaq Alvi, Anuvansh Sharma, Wilhelm R. Glomm
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Release of drugs from nanogels and nanogel-based systems can occur under the influence of external stimuli like temperature, pH, magnetic fields and so on. pNIPAm-AAc nanogels respond to the combined action of both temperature and pH, the former being mostly determined by hydrophilic-to-hydrophobic transitions above the volume phase transition temperature (VPTT), while the latter is controlled by the degree of protonation of the carboxylic acid groups. These nanogels based systems are promising candidates in the field of drug delivery. Combining nanogels with magneto-plasmonic nanoparticles (NPs) introduce imaging and targeting modalities along with stimuli-response in one hybrid system, thereby incorporating multifunctionality. Fe@Au core-shell NPs possess optical signature in the visible spectrum owing to localized surface plasmon resonance (LSPR) of the Au shell, and superparamagnetic properties stemming from the Fe core. Although there exist several synthesis methods to control the size and physico-chemical properties of pNIPAm-AAc nanogels, yet, there is no comprehensive study that highlights the dependence of incorporation of one or more layers of NPs to these nanogels. In addition, effective determination of volume phase transition temperature (VPTT) of the nanogels is a challenge which complicates their uses in biological applications. Here, we have modified the swelling-collapse properties of pNIPAm-AAc nanogels, by combining with Fe@Au NPs using different solution based methods. The hydrophilic-hydrophobic transition of the nanogels above the VPTT has been confirmed to be reversible. Further, an analytical method has been developed to deduce the average VPTT which is found to be 37.3°C for the nanogels and 39.3°C for nanogel coated Fe@Au NPs. An opposite swelling –collapse behaviour is observed for the latter where the Fe@Au NPs act as bridge molecules pulling together the gelling units. Thereafter, Cyt C, a model protein drug and L-Dopa, a drug used in the clinical treatment of Parkinson’s disease were loaded separately into the nanogels and nanogel coated Fe@Au NPs, using a modified breathing-in mechanism. This gave high loading and encapsulation efficiencies (L Dopa: ~9% and 70µg/mg of nanogels, Cyt C: ~30% and 10µg/mg of nanogels respectively for both the drugs. The release kinetics of L-Dopa, monitored using UV-vis spectrophotometry was observed to be rather slow (over several hours) with highest release happening under a combination of high temperature (above VPTT) and acidic conditions. However, the release of L-Dopa from nanogel coated Fe@Au NPs was the fastest, accounting for release of almost 87% of the initially loaded drug in ~30 hours. The chemical structure of the drug, drug incorporation method, location of the drug and presence of Fe@Au NPs largely alter the drug release mechanism and the kinetics of these nanogels and Fe@Au NPs coated with nanogels.Keywords: controlled release, nanogels, volume phase transition temperature, l-dopa
Procedia PDF Downloads 3311464 Dependence of the Structural, Electrical and Magnetic Properties of YBa2Cu3O7−δ Bulk Superconductor on the Sm Doping
Authors: Raheleh Hajilou
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In this study, we report the synthesis and characterization of YBa2Cu3O7-δ (YBCO) high-temperature superconductor prepared by solid-state method and doped with Sm in different weight percentages, 0, 0.01, 0.02 and 0.05 wt. The result of X-ray diffraction (XRD) analysis conforms to the formation of an orthorhombic phase of superconductivity in our samples. This is an important finding and indicates that the samples may exhibit superconductivity properties at certain conditions. Our results unequivocally point to a different structural order or disorder in SM/Y samples as compared to Sm based samples. We suggest that different site preferences of oxygen vacancies, predominantly created in CuO2 planes (CuO chains) of Y and Sm-based samples, might be responsible for the observed difference in the behavior. This contention is supported by a host of other considerations and experimental observations. The study investigated the effects of Sm doping on the YBCO system on various properties such as structural, critical temperature (Tc), scanning electron microscope (SEM), irresistibility line(IL), critical current density, jc, and flux line pinning force. It Seems the sample x=0.05 undergoes an insulator transition, which suppresses its superconducting transition temperature (Tc). Additionally, magnetization was measured as a function of temperature (M-T) and magnetic loops (M-H) at constant temperatures of 10. 20, 30, 40, 50 and 60K up to 10KG.Keywords: high-Tc superconductors, Scanning electron microscopy, X-ray scattering, Irreversibility line
Procedia PDF Downloads 151463 Effective Governance through Mobile Phones: Cases Supporting the Introduction and Implementation
Authors: Mohd Mudasir Shafi, Zafrul Hasan, Talat Saleem
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Information and communication Technology (ICT) services have been defined as a route to good governance. Introduction of ICT into Governance has given rise to the idea of e-governance which helps in enhancing transparency, generating accountability and responsiveness in the system in order to provide faster and quality service to the citizen. Advancement in ICT has provided governments all over the world to speed up the delivery of information and services to citizens and businesses and increase their participation in governance. There has been varying degree of success over the past decade into providing services to the citizens using internet and different web services. These e-government initiatives have been extensively researched. Our research is aimed at the transition from electronic government to mobile government (m-government) initiatives implementing the mobile services and concerned to understand the major factors which will aid to adoption and distribution of these services. There must be some amount of research done in the integration process between e-government and m-government. There must also be enough amount of investigation done all the factors that could affect the transition process. Such factors differ between different places and the advancement in information and technology available there. In this paper, we have discussed why mobile communication system can be used for effective e-governance and the areas where m-governance can be implemented. The paper will examine some of the reasons as well as the main opportunities for improving effective governance through mobile phones.Keywords: e-governance, mobile phones, information technology, m-government
Procedia PDF Downloads 4431462 Vacancy-Driven Magnetism of GdMnO₃
Authors: Matúš Mihalik, Martin Vavra, Kornel Csach, Marián Mihalik
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GdMnO₃ belongs to orthorhombically distorted, GdFeO₃-type family of perovskite compounds. These compounds are naturally vacant and the amount of vacancies depend on the sample preparation conditions. Our GdMnO₃ samples were prepared by float zone method and the vacancies were controlled using an air, Ar and O₂ preparation atmosphere. The highest amount of vacancies was found for sample prepared in Ar atmosphere, while the sample prepared in O₂ was observed to be almost vacancy-free. The magnetic measurements indicate that the preparation atmosphere has no impact on Néel temperature (TN ~ 42 K), however, it has strong impact on the incommensurate antiferromagnetic (IC) to canted A-type weak ferromagnetic (AWF) phase transition at T1: T1 = 23.4 K; 18 K and 6.7 K for samples prepared in Ar; air and O₂ atmosphere; respectively. The hysteresis loop measured at 2 K has a butterfly-type shape with the remnant magnetization (Mr) of 0.6 µB/f.u. for Ar and air sample, while Mr = 0.3 µB/f.u. for O₂ sample. The shape of the hysteresis loop depends on the preparation atmosphere in magnetic fields up to 1.5 T, but is independent for higher magnetic fields. The coercive field of less than 0.06 T and the maximum magnetic moment of 6 µB/f.u. at magnetic field µ0H = 7 T do not depend on the preparation atmosphere. All these findings indicate that only AWF phase of GdMnO₃ compound is directly affected by the vacancies in the system, while IC phase and the field induced ferroelectric phase are not affected.Keywords: magnetism, perovskites, sample preparation, magnetic phase transition
Procedia PDF Downloads 1091461 Ultrasonic Spectroscopy of Polymer Based PVDF-TrFE Composites with CNT Fillers
Authors: J. Belovickis, V. Samulionis, J. Banys, M. V. Silibin, A. V. Solnyshkin, A. V. Sysa
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Ferroelectric polymers exhibit good flexibility, processability and low cost of production. Doping of ferroelectric polymers with nanofillers may modify its dielectric, elastic or piezoelectric properties. Carbon nanotubes are one of the ingredients that can improve the mechanical properties of polymer based composites. In this work, we report on both the ultrasonic and the dielectric properties of the copolymer polyvinylidene fluoride/tetrafluoroethylene (P(VDF-TrFE)) of the composition 70/30 mol% with various concentrations of carbon nanotubes (CNT). Experimental study of ultrasonic wave attenuation and velocity in these composites has been performed over wide temperature range (100 K – 410 K) using an ultrasonic automatic pulse-echo tecnique. The temperature dependences of ultrasonic velocity and attenuation showed anomalies attributed to the glass transition and paraelectric-ferroelectric phase transition. Our investigations showed mechanical losses to be dependent on the volume fraction of the CNTs within the composites. The existence of broad hysteresis of the ultrasonic wave attenuation and velocity within the nanocomposites is presented between cooling and heating cycles. By the means of dielectric spectroscopy, it is shown that the dielectric properties may be tuned by varying the volume fraction of the CNT fillers.Keywords: carbon nanotubes, polymer composites, PVDF-TrFE, ultrasonic spectroscopy
Procedia PDF Downloads 3401460 A Markov Model for the Elderly Disability Transition and Related Factors in China
Authors: Huimin Liu, Li Xiang, Yue Liu, Jing Wang
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Background: As one of typical case for the developing countries who are stepping into the aging times globally, more and more older people in China might face the problem of which they could not maintain normal life due to the functional disability. While the government take efforts to build long-term care system and further carry out related policies for the core concept, there is still lack of strong evidence to evaluating the profile of disability states in the elderly population and its transition rate. It has been proved that disability is a dynamic condition of the person rather than irreversible so it means possible to intervene timely on them who might be in a risk of severe disability. Objective: The aim of this study was to depict the picture of the disability transferring status of the older people in China, and then find out individual characteristics that change the state of disability to provide theory basis for disability prevention and early intervention among elderly people. Methods: Data for this study came from the 2011 baseline survey and the 2013 follow-up survey of the China Health and Retirement Longitudinal Study (CHARLS). Normal ADL function, 1~2 ADLs disability,3 or above ADLs disability and death were defined from state 1 to state 4. Multi-state Markov model was applied and the four-state homogeneous model with discrete states and discrete times from two visits follow-up data was constructed to explore factors for various progressive stages. We modeled the effect of explanatory variables on the rates of transition by using a proportional intensities model with covariate, such as gender. Result: In the total sample, state 2 constituent ratio is nearly about 17.0%, while state 3 proportion is blow the former, accounting for 8.5%. Moreover, ADL disability statistics difference is not obvious between two years. About half of the state 2 in 2011 improved to become normal in 2013 even though they get elder. However, state 3 transferred into the proportion of death increased obviously, closed to the proportion back to state 2 or normal functions. From the estimated intensities, we see the older people are eleven times as likely to develop at 1~2 ADLs disability than dying. After disability onset (state 2), progression to state 3 is 30% more likely than recovery. Once in state 3, a mean of 0.76 years is spent before death or recovery. In this model, a typical person in state 2 has a probability of 0.5 of disability-free one year from now while the moderate disabled or above has a probability of 0.14 being dead. Conclusion: On the long-term care cost considerations, preventive programs for delay the disability progression of the elderly could be adopted based on the current disabled state and main factors of each stage. And in general terms, those focusing elderly individuals who are moderate or above disabled should go first.Keywords: Markov model, elderly people, disability, transition intensity
Procedia PDF Downloads 2901459 Characterization of Filled HNBR Elastomers for Sealing Application in Cold Climate Areas
Authors: Anton G. Akulichev, Avinash Tiwari, Ben Alcock, Andreas Echtermeyer
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Low temperatures are known to pose a major threat for polymers; many are prone to excessive stiffness or even brittleness. There is a technology gap between the properties of existing elastomeric sealing materials and the properties needed for service in extremely cold regions. Moreover, some aspects of low temperature behaviour of rubber are not thoroughly studied and understood. The paper presents results of laboratory testing of a conventional oilfield HNBR (hydrogenated nitrile butadiene rubber) elastomer at low climatic temperatures above and below its glass transition point, as well as the performance of some filled HNBR formulations. Particular emphasis in the experiments is put on rubber viscoelastic characteristics studied by Dynamic Mechanical Analysis (DMA) and quasi-static mechanical testing results at low temperatures. As demonstrated by the stress relaxation and DMA experiments the transition region near Tg of the studied compound has the most striking features, like rapid stress relaxation, as compared to the glassy and rubbery plateau. In addition the quasi-static experiments show that molecular movement below Tg is not completely frozen, but rather evident and manifested in a certain stress decay as well. The effect of temperature and filler additions on typical mechanical and other properties of the materials is also discussed.Keywords: characterization, filled elastomers, HNBR, low temperature
Procedia PDF Downloads 3131458 Scenarios for the Energy Transition in Residential Buildings for the European Regions
Authors: Domenico Carmelo Mongelli, Laura Carnieletto, Michele De Carli, Filippo Busato
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Starting from the current context in which the Russian invasion in Ukraine has highlighted Europe's dependence on natural gas imports for heating buildings, this study proposes solutions to resolve this dependency and evaluates related scenarios in the near future. In the first part of this work the methodologies and results of the economic impact are indicated by simulating a massive replacement of boilers powered by fossil fuels with electrically powered hightemperature air-water heat pumps for heating residential buildings in different European climates, without changing the current energy mix. For each individual European region, the costs for the purchase and installation of heat pumps for all residential buildings have been determined. Again for each individual European region, the economic savings during the operation phase that would be obtained in this future scenario of energy transition from fossil fuels to the electrification of domestic heating were calculated. For the European regions for which the economic savings were identified as positive, the payback times of the economic investments were analysed. In the second part of the work, hypothesizing different scenarios for a possible greater use of renewable energy sources and therefore with different possible future scenarios of the energy mix, the methodologies and results of the simulations on the economic analysis and on the environmental analysis are reported which have allowed us to evaluate the future effects of the energy transition from boilers to heat pumps for each European region. In the third part, assuming a rapid short-term diffusion of cooling for European residential buildings, the penetration shares in the cooling market and future projections of energy needs for cooling for each European region have been identified. A database was created where the results of this research relating to 38 European Nations divided into 179 regions were reported. Other previous works on the topics covered were limited to analyzing individual European nations, without ever going into detail about the individual regions within each nation, while the original contribution of the present work lies in the fact that the results achieved allow a specific numerical analysis and punctual for every single European region.Keywords: buildings, energy, Europe, future
Procedia PDF Downloads 901457 A Hybrid Expert System for Generating Stock Trading Signals
Authors: Hosein Hamisheh Bahar, Mohammad Hossein Fazel Zarandi, Akbar Esfahanipour
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In this paper, a hybrid expert system is developed by using fuzzy genetic network programming with reinforcement learning (GNP-RL). In this system, the frame-based structure of the system uses the trading rules extracted by GNP. These rules are extracted by using technical indices of the stock prices in the training time period. For developing this system, we applied fuzzy node transition and decision making in both processing and judgment nodes of GNP-RL. Consequently, using these method not only did increase the accuracy of node transition and decision making in GNP's nodes, but also extended the GNP's binary signals to ternary trading signals. In the other words, in our proposed Fuzzy GNP-RL model, a No Trade signal is added to conventional Buy or Sell signals. Finally, the obtained rules are used in a frame-based system implemented in Kappa-PC software. This developed trading system has been used to generate trading signals for ten companies listed in Tehran Stock Exchange (TSE). The simulation results in the testing time period shows that the developed system has more favorable performance in comparison with the Buy and Hold strategy.Keywords: fuzzy genetic network programming, hybrid expert system, technical trading signal, Tehran stock exchange
Procedia PDF Downloads 3321456 Formation of the Water Assisted Supramolecular Assembly in the Transition Structure of Organocatalytic Asymmetric Aldol Reaction: A DFT Study
Authors: Kuheli Chakrabarty, Animesh Ghosh, Atanu Roy, Gourab Kanti Das
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Aldol reaction is an important class of carbon-carbon bond forming reactions. One of the popular ways to impose asymmetry in aldol reaction is the introduction of chiral auxiliary that binds the approaching reactants and create dissymmetry in the reaction environment, which finally evolves to enantiomeric excess in the aldol products. The last decade witnesses the usage of natural amino acids as chiral auxiliary to control the stereoselectivity in various carbon-carbon bond forming processes. In this context, L-proline was found to be an effective organocatalyst in asymmetric aldol additions. In last few decades the use of water as solvent or co-solvent in asymmetric organocatalytic reaction is increased sharply. Simple amino acids like L-proline does not catalyze asymmetric aldol reaction in aqueous medium not only that, In organic solvent medium high catalytic loading (~30 mol%) is required to achieve moderate to high asymmetric induction. In this context, huge efforts have been made to modify L-proline and 4-hydroxy-L-proline to prepare organocatalyst for aqueous medium asymmetric aldol reaction. Here, we report the result of our DFT calculations on asymmetric aldol reaction of benzaldehyde, p-NO2 benzaldehyde and t-butyraldehyde with a number of ketones using L-proline hydrazide as organocatalyst in wet solvent free condition. Gaussian 09 program package and Gauss View program were used for the present work. Geometry optimizations were performed using B3LYP hybrid functional and 6-31G(d,p) basis set. Transition structures were confirmed by hessian calculation and IRC calculation. As the reactions were carried out in solvent free condition, No solvent effect were studied theoretically. Present study has revealed for the first time, the direct involvement of two water molecules in the aldol transition structures. In the TS, the enamine and the aldehyde is connected through hydrogen bonding by the assistance of two intervening water molecules forming a supramolecular network. Formation of this type of supramolecular assembly is possible due to the presence of protonated -NH2 group in the L-proline hydrazide moiety, which is responsible for the favorable entropy contribution to the aldol reaction. It is also revealed from the present study that, water assisted TS is energetically more favorable than the TS without involving any water molecule. It can be concluded from this study that, insertion of polar group capable of hydrogen bond formation in the L-proline skeleton can lead to a favorable aldol reaction with significantly high enantiomeric excess in wet solvent free condition by reducing the activation barrier of this reaction.Keywords: aldol reaction, DFT, organocatalysis, transition structure
Procedia PDF Downloads 4341455 Transient Response of Rheological Properties of a CI-Water Based Magnetorheological Fluid under Different Operating Modes
Authors: Chandra Shekhar Maurya, Chiranjit Sarkar
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The transient response of rheological properties of a carbonyl iron (CI)-water-based magnetorheological fluid (MRF) was studied under shear rate, shear stress, and shear strain working mode subjected to step-change in an applied magnetic field. MR fluid is a kind of smart material whose rheological properties change under an applied magnetic field. We prepared an MR fluid comprising of CI 65 weight %, water 35 weight %, and OPTIGEL WX used as an additive by changing the weight %. It was found that the MR effect of the CI/water suspension was enhanced by using an additive. A transient shear stress response was observed by switched on and switched off of the magnetic field to see the stability, relaxation behavior, and resulting change in rheological properties. When the magnetic field is on, a sudden increase in the shear stress was observed due to the fast motion of magnetic structures that describe the transition from the liquidlike state to the solid-like state due to an increase in dipole-dipole interaction of magnetic particles. Simultaneously, the complete reverse transition occurs due to instantaneous breakage of the chain structure once the magnetic field is switched off.Keywords: magnetorheological fluid, rheological properties, shears stress, shears strain, viscosity
Procedia PDF Downloads 1781454 The Interventional, Prospective, Real-World Post-Marketing Clinical Follow-Up Trial of a Polycarbophil Vaginal Moisturising Gel in Women Affected by Vaginal Dryness in Late Menopausal Transition and Postmenopause: A Triple Investigation
Authors: A. Cagnacci, D. F. Barattini, E. Casolati, M. Mangrella, E. Piccolo, S. Rosu, L. C. Pătrașcu
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This Triple study aimed to evaluate the efficacy of polycarbophil vaginal gel (PCV) in treating symptoms of vaginal atrophy (VA) in peri- and post-menopausal women. Women in peri- (n=29) and postmenopause (n=54) diagnosed with VA were progressively enrolled and treated once a day for 30 days. Thereafter, those wishing to continue (n=73) received the PCV treatment for an additional 180 days. The vaginal health index (VHI) and vaginal dryness, irritation, and pain at intercourse, along with treatment safety, were evaluated at baseline, 30 days of treatment, and after additional 180 days. At baseline, the VHI (p<0.056) and VAS of vaginal dryness (p=0.0001,) irritation (p=0.002), and pain at intercourse (p=0.0001) were worse in postmenopausal women than in perimenopausal women. VHI and VA symptoms improved in all women, and after 30 days of PCV administration, they were similar between peri-and postmenopausal women. After an additional 180 days of treatment, VHI further increased (p=0.0001), VAS of all symptoms (P=0.0001) and the Global Symptom Score (P=0.0001) further decreased. The treatment was safe. Treatment with PCV improves VA symptoms in both peri- and post-menopausal women. Prolongation of treatment up to 6 months increases the efficacy of treatment with no side effects.Keywords: late menopausal transition, postmenopause, polycarbophil, sexuality, vaginal dryness
Procedia PDF Downloads 541453 The Role of High Schools in Saudi Arabia in Supporting Young Adults with Intellectual Disabilities with Their Transition to Post-secondary Education
Authors: Sohil I. Alqazlan
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Introduction and Objectives: There is limited research focusing on young adults with intellectual disabilities (ID) and their experiences after finishing compulsory education, especially in the Middle Eastern/Arab countries. This paper aims to further understand the lives of young adults with ID in Riyadh [the capital city of Saudi Arabia], particularly as they go on to access Post-Secondary Education [PSE]. As part of this study, it is important to understand the roles of high schools in Riyadh in terms of preparing their students for post-school life. To achieve this, the researcher has asked Saudi Arabia’s Ministry of Education to provide student transition plans (TPs) for post-school opportunities. However, and unfortunately, high schools in Riyadh do not use transition plans for their students. Therefore, the researcher has requested individual education plans (IEPs) for students with ID in their final year at high school to find the type of support the students had regarding both their long- and short-term goals that might help them access PSE or the labour market. Methods: The researcher analysed 10 IEPs of students in their final year at high school. To achieve the aim of the study, the researcher compared these IEPs with expectations set out in the official IEP framework of the MoE in Saudi Arabia, such as collaboration on the IEP sample and the focus on adult life. By analysing the students’ IEPs in terms of various goals, this study attempts to highlight skills that might offer students more independence after finishing compulsory education and going on to PSE. Results: Unfortunately, communication between IEP team members proved persistently absent in the sample. This was clear from the fact that none of the team members, apart from the SEN teachers, had signed any of the IEPs. Thus, none of the daily or weekly goals outlined were sent to parents to review at home. As a result of this, there were no goals in the IEPs that clearly referred to PSE. However, some long-term goals were set which might help those with ID become more independent in their adult life. For example, in the IEPs, which dealt with computer skills, the student had goals related to using Microsoft Word. Finally, just one goal of these IEPs set an important independent skill for the young adults with ID: “the student will learn how to use public transportation”. Conclusions: From analysing the ten IEPs, it was clear that SEN teachers in Riyadh schools were working without any help from other professionals. The students with ID, as well as their families, were not consulted on their views on important goals. Therefore, more work needs to be done with the students regarding their transition to PSE, perhaps by building partnerships between high schools and potential PSE institutions. Finally, more PSE programmes and a higher level of employer awareness could help create a bridge for students transferring from high school to PSE. Schools could also focus their IEP goals towards specific PSE programmes the student might attend, which could increase their chances of success.Keywords: high school, post-secondary education, PSE, students with intellectual disabilities
Procedia PDF Downloads 1691452 Influence of Cation Substitution on Magnetic Transitions and Ordering in La2NixCo1-xMnO6 Compounds (x = 0.2 - 0.8)
Authors: Amine.Harbia, Hicham. Moutaabbidb, Yann. Le Godecb, Said. Benmokhtara, Mouhammed. Moutaabbida
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This study explores the structural and magnetic characteristics of newly synthesized double perovskite oxides, La₂NiₓCo1-xMnO₆, with x ranging from 0.2 to 0.8. Utilizing X-ray powder diffraction and SQUID magnetometry, we analyzed the compounds that consistently exhibit a monoclinic structure with the P21/n space group at ambient temperature. it findings reveal that as Ni2+ is progressively substituted by Co2+, there is a corresponding decrease in cell parameters, attributable to the smaller ionic radius of Ni2+ (0.69 Å) compared to Co2+ (0.74 Å). The crystal structure features octahedrally coordinated (Co/Ni)2+ and Mn4+ cations with oxygen, forming (Co/Ni)O6 and MnO6 octahedra linked via oxygen atoms along different crystallographic axes. Magnetic characterization conducted over a temperature range of 2 to 300 K in both DC and AC magnetic fields, showed a predominant paramagnetic to ferromagnetic transition between 232 K and 260 K, with the Curie temperature notably increasing with higher x values. Samples with x=0.2, 0.25, and 0.5 exhibited a secondary PM-FM transition between 200 K and 208 K. Cation ordering was quantitatively assessed, indicating a higher ordering in Ni2+-rich samples (x=0.75 and 0.8) at over 96%, whereas the sample with x=0.25 showed minimal ordering. Furthermore, the out-of-phase component of the AC susceptibility displayed frequency-dependent transitions between 65 K and 110 K, suggesting the presence of superparamagnetic domains across all samples.Keywords: double perovskite oxides, magnetic transitions, cation ordering, squid magnetometry
Procedia PDF Downloads 571451 Is HR in a State of Transition? An International Comparative Study on the Development of HR Competencies
Authors: Barbara Covarrubias Venegas, Sabine Groblschegg, Bernhard Klaus, Julia Domnanovich
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Research Objectives: The roles and activities of human resource management (HRM) have changed a lot in the past years. Driven by a changing environment and therefore, new business requirements, the scope of human resource (HR) activities has widened. The extent to which these activities should focus on strategic issues to support the long-term success of a company has been discussed in science for many years. As many economies of Central and Eastern Europe (CEE) experienced a phase of transition after the socialist era and are now recovering from the 2008 global crisis it is needed to examine the current state of HR positioning. Furthermore, a trend in HR work developing from rather administrative units to being strategic partners of management can be noticed. This leads to the question of better understanding the underlying competencies which are necessary to support organisations. This topic was addressed by the international study “HR Competencies in international comparison”. The quantitative survey was conducted by the Institute for Human Resources & Organisation of FHWien University of Applied Science of WKW (A) in cooperation with partner universities in the countries Bosnia-Herzegovina, Croatia, Serbia and Slovenia. Methodology: Using the questionnaire developed by Dave Ulrich we tested whether the HR Competency model can be used for Austria, Bosnia and Herzegovina, Croatia, Serbia and Slovenia. After performing confirmatory and exploratory factor analysis for the whole data set containing all five countries we could clearly distinguish between four competencies. In a further step, our analysis focused on median and average comparisons between the HR competency dimensions. Conclusion: Our literature review, in alignment with other studies, shows a relatively rapid pace of development of HR Roles and HR Competencies in BCSS in the past decades. Comparing data from BCSS and Austria we still can notice that regards strategic orientation there is a lack in BCSS countries, thus competencies are not as developed as in Austria. This leads us to the tentative conclusion that HR has undergone a rapid change but is still in a State of Transition from being a rather administrative unit to performing the role of a strategic partner.Keywords: comparative study, HR competencies, HRM, HR roles
Procedia PDF Downloads 3101450 Supramolecular Approach towards Novel Applications: Battery, Band Gap and Gas Separation
Authors: Sudhakara Naidu Neppalli, Tejas S. Bhosale
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It is well known that the block copolymer (BCP) can form a complex molecule, through non-covalent bonds such as hydrogen bond, ionic bond and co-ordination bond, with low molecular weight compound as well as with macromolecules, which provide vast applications, includes the alteration of morphology and properties of polymers. Hence we covered the research that, the importance of non-covalent bonds in increasing the non-favourable segmental interactions of the blocks was well examined by attaching and detaching the bonds between the BCP and additive. We also monitored the phase transition of block copolymer and effective interaction parameter (χeff) for Li-doped polymers using small angle x-ray scattering and transmission electron microscopy. The effective interaction parameter (χeff) between two block components was evaluated using Leibler theory based on the incompressible random phase approximation (RPA) for ionized BCP in a disordered state. Furthermore, conductivity experiments demonstrate that the ionic conductivity in the samples quenched from the different structures is morphology-independent, while it increases with increasing ion salt concentration. Morphological transitions, interaction parameter, and thermal stability also examined in quarternized block copolymer. D-spacing was used to estimate effective interaction parameter (χeff) of block components in weak and strong segregation regimes of ordered phase. Metal-containing polymer has been the topic of great attention in recent years due to their wide range of potential application. Similarly, metal- ligand complex is used as a supramolecular linker between the polymers giving rise to a ‘Metallo-Supramolecule assembly. More precisely, functionalized polymer end capped with 2, 2’:6’, 2”- terpyridine ligand can be selectively complexed with wide range of transition metal ions and then subsequently attached to other terpyridine terminated polymer block. In compare to other supramolecular assembly, BCP involved metallo-supramolecule assembly offers vast applications such as optical activity, electrical conductivity, luminescence and photo refractivity.Keywords: band gap, block copolymer, conductivity, interaction parameter, phase transition
Procedia PDF Downloads 1691449 The Ethical Influence in the Political Configuration of Society: An Articulation between Phanomenologie Des Geistes and the Grundlinien Der Philosophie Des Rechts
Authors: Joao Gouveia
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This is a study about Hegelian political and moral philosophy. Our aim is to understand the relevance that Hegel attributes to ethics in the concrete political configuration of society. But our analysis isn’t limited to Hegel’s most known political work (the Grundlinien der Philosophie des Rechts). Instead, we also analyze the Phänomenologie des Geistes and establish a comparison between them. In the Moralität of the Grundlinien der Philosophie des Rechts, consciousness acquires the disposition that allows it to see any determination as its own (the certainty about itself or Gewissen). This certainty is the essential disposition that makes itself felt throughout all Sittlichkeit –the dispositions of family member and citizen (Bürger) are only configurations of it. Although consciousness is alienated in these dispositions, it doesn’t lose the certainty about itself that it reached in the Moralität. As our major finding, we point out that it is the moral learning that allows consciousness to resist the temptation of focusing so intensely on specific content that it excludes all the others (a temptation that is stimulated by the very intensity with which each content presents itself to consciousness). As the world of Bildung of the Phänomenologie des Geistes isn’t preceded by a sphere of Moralität, consciousness is thrown into a frenzy of destruction of all the powers of objectivity, and it ends up having to withdraw from the concrete contents and to focus in an abstract whole, where it doesn’t find opposite determinacies. The evidence supporting our thesis is the fact that the transition from abstraction into particularity, that we see in the Grundlinien der Philosophie des Rechts, allows the preservation of abstraction (it isn’t lost as we penetrate in particularity). On the other hand, the transition we find in the Phänomenologie des Geistes is a transition from particularity to abstraction, which takes every particularity to be eliminated in the war with others. While in the Phänomenologie des Geistes, the state may only be seen as a moment or facet of the object (it is only Staatsmacht); in the Grundlinien der Philosophie des Rechts, it is seen as a whole that contains various moments in itself (Staat). Therefore, the element of the Phänomenologie des Geistes that is closer to the State of the Grundlinien der Philosophie des Rechts is language (or the language of perversion) –something that can’t be defined as an individuality. This way, we want to show that, between the Phänomenologie des Geistes and the Grundlinien der Philosophie des Rechts, there is truly no remarkable evolution to report in Hegel’s ethical thought. What the difference in the structure of the two works show is a specific thesis respecting the influence of ethics in the configuration of society, and this thesis has implications at various levels, including in the philosophy of history.Keywords: Grundlinien der Philosophie des Rechts, Hegelian ethics, Hegelian politics, Phänomenologie des Geistes
Procedia PDF Downloads 971448 Development of Potato Starch Based Active Packaging Films Loaded with Antioxidants and Its Effect on Shelf Life of Beef
Authors: Bilal Ahmad Ashwar, Inam u nisa, Asima Shah, Adil Gani, Farooq Ahmad Masoodi
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The effects of 5% BHT and green tea extracts (GTE) on the physical, barrier, mechanical, thermal and antioxidant properties of potato starch films were investigated. Results showed both BHT and GTE significantly lowered solubility of films. Addition of BHT significantly decreased water vapour transmission rate. Both BHT and GTE promoted significant increase in the elastic modulus but a decrease in % EAB, however BHT was more effective in increasing elastic modulus. Increase in glass transition temperature (Tg) and enthalpy of transition (ΔH) of films was observed with the incorporation of GTE and BHT. Scanning electron microscopy (SEM) revealed smooth surface of the films. The DPPH radical scavenging ability of both BHT and GTE films were stronger in fatty food stimulant (95% ethanol. The GTE and BHT films were individually applied to fresh beef samples and were stored at 4 0C and room temperature for 10 days. Metmyoglobin formation and lipid oxidation (TBARS) were monitored periodically. The addition of GTE extracts and BHT resulted in decreases in metmyoglobin and TBARS values. We conclude that extracts of GTE and BHT have potential as preservatives for fresh beef.Keywords: starch film, WVTR, tensile properties, SEM, thermal analysis, DPPH scavenging activity, TBARS, metmyoglobin
Procedia PDF Downloads 5931447 Managing the Transition from Voluntary to Mandatory Climate Reporting: The Role of Carbon Accounting
Authors: Qingliang Tang
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The transition from voluntary to mandatory carbon reporting (also refers to climate reporting) poses serious challenges for accounting professionals aiming to support firms in achieving net-zero goals. The accounting literature addresses the topics that are currently bewildering accounting academics and professional accountants on how to make accounting as a useful tool for the management to achieve a carbon neutral business model. This paper explores the evolving role of carbon accounting within corporate financial reporting systems, emphasizing its integration as a crucial component. Key challenges addressed include data availability, climate risk assessment, defining reporting boundaries, selecting appropriate greenhouse gas (GHG) accounting methodologies, and integrating climate-related events into traditional financial statements. A dynamic, integrated carbon accounting framework is proposed to facilitate this transformative process effectively. Furthermore, the paper identifies critical knowledge gaps and sets forth a research agenda aimed at enhancing transparency and relevance in carbon accounting and reporting systems, thereby empowering informed decision-making. The purpose of the paper is to succinctly capture the essence of carbon accounting practice in the transitional period, focusing on the challenges, proposed solutions, and future research directions in the realm of carbon accounting and mandatory climate reporting.Keywords: mandatory carbon reporting, carbon management, net zero target, sustainability, climate risks
Procedia PDF Downloads 181446 Small and Medium Sized Ports between Specialisation and Diversification: A Framework Tool for Sustainable Development
Authors: Christopher Meyer, Laima Gerlitz
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European ports are facing high political pressure through the implementation of initiatives such as the European Green Deal or IMO's 2030 targets (Fit for 55). However, small and medium-sized ports face even higher challenges compared to bigger ones due to lower capacities in various fields such as investments, infra-structure, Human Resources, and funding opportunities. Small and Medium-Sized Ports (SMPs) roles in economic systems are various depending on their specific functionality in maritime ecosystems. Depending on their different situations, being an actor in multiport gateways, aligned to core ports, regional nodes in peripheries for the hinterland, specialized cluster members, or logistical nodes, different strategic business models may be applied to increase SMPs' competitiveness among other bigger ports. Additionally, SMPs are facing more challenges for future development in terms of digital and green transition of their operations. Thus, it is necessary to evaluate the own strategical position and apply management strategies alongside the regional growth and innovation strategies for diversification or specialisation of own port businesses. The research uses inductive perspectives to set up a transferable framework based on case studies to be analysed. In line with particular research and document analysis, qualitative approaches were considered. The research is based on a deep literature review on SMPs as well as theories on diversification and specialisation. Existing theories from different fields are evaluated on their application for the port sector and these specific maritime actors, paying respect to enabling innovation incorporation to enhance digital and environmental transition with fu-ture perspectives for SMPs. The paper aims to provide a decision-making matrix for the strategic positioning of SMPs in Europe, including opportunities to get access to particular EU funds for future development alongside the Regional In-novation Strategies on Smart Specialisation.Keywords: strategic planning, sustainability transition, competitiveness portfolio, EU green deal
Procedia PDF Downloads 791445 Theoretical Insight into Ligand Free Manganese Catalyzed C-O Coupling Protocol for the Synthesis of Biaryl Ethers
Authors: Carolin Anna Joy, Rohith K. R, Rehin Sulay, Parvathy Santhoshkumar, G.Anil Kumar, Vibin Ipe Thomas
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Ullmann coupling reactions are gaining great relevance owing to their contribution in the synthesis of biologically and pharmaceutically important compounds. Palladium and many other heavy metals have proven their excellent ability in coupling reaction, but the toxicity matters. The first-row transition metal also possess toxicity, except in the case of iron and manganese. The suitability of manganese as a catalyst is achieving great interest in oxidation, reduction, C-H activation, coupling reaction etc. In this presentation, we discuss the thermo chemistry of ligand free manganese catalyzed C-O coupling reaction between phenol and aryl halide for the synthesis of biaryl ethers using Density functional theory techniques. The mechanism involves an oxidative addition-reductive elimination step. The transition state for both the step had been studied and confirmed using Intrinsic Reaction Coordinate (IRC) calculation. The barrier height for the reaction had also been calculated from the rate determining step. The possibility of other mechanistic way had also been studied. To achieve further insight into the mechanism, substrate having various functional groups is considered in our study to direct their effect on the feasibility of the reaction.Keywords: Density functional theory, Molecular Modeling, ligand free, biaryl ethers, Ullmann coupling
Procedia PDF Downloads 1461444 A Brief Exploration on the Green Urban Design for Carbon Neutrality
Authors: Gaoyuan Wang, Tian Chen
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China’s emission peak and carbon neutrality strategies lead to the transformation of development patterns and call for new green urban design thinking. This paper begins by revealing the evolution of green urban design thinking during the periods of carbon enlightenment, carbon dependency, and carbon decoupling from the perspective of the energy transition. Combined with the current energy situation, national strengths, and technological trends, the emergence of green urban design towards carbon neutrality becomes inevitable. Based on the preliminary analysis of its connotation, the characteristics of the new type of green urban design are generalized as low-carbon orientation, carbon-related objects, carbon-reduction means, and carbon-control patterns. Its theory is briefly clarified in terms of the human-earth synergism, quality-energy interconnection, and form-flow interpromotion. Then, its mechanism is analyzed combined with the core tasks of carbon neutrality, and the scope of design issues is defined, including carbon flow mapping, carbon source regulation, carbon sink construction, and carbon emission management. Finally, a multi-scale spatial response system is proposed across the region, city, cluster, and neighborhood level. The discussion aims to provide support for the innovation of green urban design theories and methods in the context of peak neutrality.Keywords: carbon neutrality, green urban design, energy transition, theoretical exploration
Procedia PDF Downloads 1751443 The Role of Leisure in Older Adults Transitioning to New Homes
Authors: Kristin Prentice, Carri Hand
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As the Canadian population ages and chronic health conditions continue to escalate, older adults will require various types of housing, such as long term care or retirement homes. Moving to a new home may require a change in leisure activities and social networks, which could be challenging to maintain identity and create a sense of home. Leisure has been known to help older adults maintain or increase their quality of life and life satisfaction and may help older adults in moving to new homes. Sense of home and identity within older adults' transitions to new homes are concepts that may also relate to leisure engagement. Literature is scant regarding the role of leisure in older adults moving to new homes and how the sense of home and identity inter-relate. This study aims to explore how leisure may play a role in older adults' transitioning to new homes, including how sense of home and identity inter-relate. An ethnographic approach will be used to understand the culture of older adults transitioning to new homes. This study will involve older adults who have recently relocated to a mid-sized city in Ontario, Canada. The study will focus on the older adult’s interactions with and connections to their home environment through leisure. Data collection will take place via video-conferencing and will include a narrative interview and two other interviews to discuss an activity diary of leisure engagement pre and post move and mental maps to capture spaces where participants engaged in leisure. Participants will be encouraged to share photographs of leisure engagement taken inside and outside their home to help understand the social spaces the participants refer to in their activity diaries and mental maps. Older adults attempt to adjust to their new homes by maintaining their identity, developing a sense of home through creating attachment to place, and maintaining social networks, all of which have been linked to engaging in leisure. This research will provide insight into the role of leisure in this transition process and the extent that the home and community can contribute to aiding their transition to the new home. This research will contribute to existing literature on the inter-relationships of leisure, sense of home, and identity and how they relate to older adults moving to new homes. This research also has potential for influencing policy and practice for meeting the housing needs of older adults.Keywords: leisure, older adults, transition, identity
Procedia PDF Downloads 1201442 Transition Metal Bis(Dicarbollide) Complexes in Design of Molecular Switches
Authors: Igor B. Sivaev
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Design of molecular machines is an extraordinary growing and very important area of research that it was recognized by awarding Sauvage, Stoddart and Feringa the Nobel Prize in Chemistry in 2016 'for the design and synthesis of molecular machines'. Based on the type of motion being performed, molecular machines can be divided into two main types: molecular motors and molecular switches. Molecular switches are molecules or supramolecular complexes having bistability, i.e., the ability to exist in two or more stable forms, among which may be reversible transitions under external influence (heating, lighting, changing the medium acidity, the action of chemicals, exposure to magnetic or electric field). Molecular switches are the main structural element of any molecular electronics devices. Therefore, the design and the study of molecules and supramolecular systems capable of performing mechanical movement is an important and urgent problem of modern chemistry. There is growing interest in molecular switches and other devices of molecular electronics based on transition metal complexes; therefore choice of suitable stable organometallic unit is of great importance. An example of such unit is bis(dicarbollide) complexes of transition metals [3,3’-M(1,2-C₂B₉H₁₁)₂]ⁿ⁻. The control on the ligand rotation in such complexes can be reached by introducing substituents which could provide stabilization of certain rotamers due to specific interactions between the ligands, on the one hand, and which can participate as Lewis bases in complex formation with external metals resulting in a change in the rotation angle of the ligands, on the other hand. A series of isomeric methyl sulfide derivatives of cobalt bis(dicarbollide) complexes containing methyl sulfide substituents at boron atoms in different positions of the pentagonal face of the dicarbollide ligands [8,8’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻, rac-[4,4’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ and meso-[4,7’-(MeS)₂-3,3’-Co(1,2-C₂B₉H₁₀)₂]⁻ were synthesized by the reaction of CoCl₂ with the corresponding methyl sulfide carborane derivatives [10-MeS-7,8-C₂B₉H₁₁)₂]⁻ and [10-MeS-7,8-C₂B₉H₁₁)₂]⁻. In the case of asymmetrically substituted cobalt bis(dicarbollide) complexes the corresponding rac- and meso-isomers were successfully separated by column chromatography as the tetrabutylammonium salts. The compounds obtained were studied by the methods of ¹H, ¹³C, and ¹¹B NMR spectroscopy, single crystal X-ray diffraction, cyclic voltammetry, controlled potential coulometry and quantum chemical calculations. It was found that in the solid state, the transoid- and gauche-conformations of the 8,8’- and 4,4’-isomers are stabilized by four intramolecular CH···S(Me)B hydrogen bonds each one (2.683-2.712 Å and 2.709-2.752 Å, respectively), whereas gauche-conformation of the 4,7’-isomer is stabilized by two intramolecular CH···S hydrogen bonds (2.699-2.711 Å). The existence of the intramolecular CH·S(Me)B hydrogen bonding in solutions was supported by the 1H NMR spectroscopy. These data are in a good agreement with results of the quantum chemical calculations. The corresponding iron and nickel complexes were synthesized as well. The reaction of the methyl sulfide derivatives of cobalt bis(dicarbollide) with various labile transition metal complexes results in rupture of intramolecular hydrogen bonds and complexation of the methyl sulfide groups with external metal. This results in stabilization of other rotational conformation of cobalt bis(dicarbollide) and can be used in design of molecular switches. This work was supported by the Russian Science Foundation (16-13-10331).Keywords: molecular switches, NMR spectroscopy, single crystal X-ray diffraction, transition metal bis(dicarbollide) complexes, quantum chemical calculations
Procedia PDF Downloads 1721441 Estimating Bridge Deterioration for Small Data Sets Using Regression and Markov Models
Authors: Yina F. Muñoz, Alexander Paz, Hanns De La Fuente-Mella, Joaquin V. Fariña, Guilherme M. Sales
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The primary approach for estimating bridge deterioration uses Markov-chain models and regression analysis. Traditional Markov models have problems in estimating the required transition probabilities when a small sample size is used. Often, reliable bridge data have not been taken over large periods, thus large data sets may not be available. This study presents an important change to the traditional approach by using the Small Data Method to estimate transition probabilities. The results illustrate that the Small Data Method and traditional approach both provide similar estimates; however, the former method provides results that are more conservative. That is, Small Data Method provided slightly lower than expected bridge condition ratings compared with the traditional approach. Considering that bridges are critical infrastructures, the Small Data Method, which uses more information and provides more conservative estimates, may be more appropriate when the available sample size is small. In addition, regression analysis was used to calculate bridge deterioration. Condition ratings were determined for bridge groups, and the best regression model was selected for each group. The results obtained were very similar to those obtained when using Markov chains; however, it is desirable to use more data for better results.Keywords: concrete bridges, deterioration, Markov chains, probability matrix
Procedia PDF Downloads 336