Assessing the activity coefficients of water in cholinium-based ionic liquids: experimental measurements and COSMO-RS modeling

The vapor liquid-equilibrium of water + ionic liquids is relevant for a wide range of applications of these compounds. It is usually measured by ebulliometric techniques, but these are time consuming and expensive. In this work it is shown that the activity coefficients of water in a series of cholinium-based ionic liquids can be reliably and quickly estimated at 298.15K using a humidity meter instrument. The cholinium based ionic liquids were chosen to test this experimental methodology since data for water activities of quaternary ammonium salts are available in the literature allowing the validation of the proposed technique. The COSMO-RS method provides a reliable description of the data and was also used to understand the molecular interactions occurring on these binary systems. The estimated excess enthalpies indicate that hydrogen bonding between water and ionic liquid anion is the dominant interaction that governs the behavior of water and cholinium-based ionic liquids systems, while the electrostatic-misfit and van der Walls forces have a minor contribution to the total excess enthalpies.

Safety and risk factors for difficult endoscopist-directed ERCP sedation in daily practice: a hospital-based case-control study

Background: There are limited data concerning endoscopist-directed endoscopic retrograde cholangiopancreatography deep sedation. The aim of this study was to establish the safety and risk factors for difficult sedation in daily practice. Patients and methods: Hospital-based, frequency matched case-control study. All patients were identified from a database of 1,008 patients between 2014 and 2015. The cases were those with difficult sedations. This concept was defined based on the combination of the receipt of high-doses of midazolam or propofol, poor tolerance, use of reversal agents or sedation-related adverse events. The presence of different factors was evaluated to determine whether they predicted difficult sedation. Results: One-hundred and eighty-nine patients (63 cases, 126 controls) were included. Cases were classified in terms of high-dose requirements (n = 35, 55.56%), sedation-related adverse events (n = 14, 22.22%), the use of reversal agents (n = 13, 20.63%) and agitation/discomfort (n = 8, 12.7%). Concerning adverse events, the total rate was 1.39%, including clinically relevant hypoxemia (n = 11), severe hypotension (n = 2) and paradoxical reactions to midazolam (n = 1). The rate of hypoxemia was higher in patients under propofol combined with midazolam than in patients with propofol alone (2.56% vs. 0.8%, p < 0.001). Alcohol consumption (OR: 2.674 [CI 95%: 1.098-6.515], p = 0.030), opioid consumption (OR: 2.713 [CI 95%: 1.096-6.716], p = 0.031) and the consumption of other psychoactive drugs (OR: 2.015 [CI 95%: 1.017-3.991], p = 0.045) were confirmed to be independent risk factors for difficult sedation. Conclusions: Endoscopist-directed deep sedation during endoscopic retrograde cholangiopancreatography is safe. The presence of certain factors should be assessed before the procedure to identify patients who are high-risk for difficult sedation.

Acceptance of smartphone-based mobile shopping:mobile benefits, customer characteristics, perceived risk and the impact of application context

Despite their generally increasing use, the adoption of mobile shopping applications often differs across purchase contexts. In order to advance our understanding of smartphone-based mobile shopping acceptance, this study integrates and extends existing approaches from technology acceptance literature by examining two previously underexplored aspects. Firstly, the study examines the impact of different mobile and personal benefits (instant connectivity, contextual value and hedonic motivation), customer characteristics (habit) and risk facets (financial, performance, and security risk) as antecedents of mobile shopping acceptance. Secondly, it is assumed that several acceptance drivers differ in relevance subject to the perception of three mobile shopping characteristics (location sensitivity, time criticality, and extent of control), while other drivers are assumed to matter independent of the context. Based on a dataset of 410 smartphone shoppers, empirical results demonstrate that several acceptance predictors are associated with ease of use and usefulness, which in turn affect intentional and behavioral outcomes. Furthermore, the extent to which risks and benefits impact ease of use and usefulness is influenced by the three contextual characteristics. From a managerial perspective, results show which factors to consider in the development of mobile shopping applications and in which different application contexts they matter.

Agent based risk patient management

This paper explores the role of information and communication technologies in managing risk and early discharge patients, and suggests innovative actions in the area of E-Health services. Treatments of chronic illnesses, or treatments of special needs such as cardiovascular diseases, are conducted in long-stay hospitals, and in some cases, in the homes of patients with a follow-up from primary care centre. The evolution of this model is following a clear trend: trying to reduce the time and the number of visits by patients to health centres and derive tasks, so far as possible, toward outpatient care. Also the number of Early Discharge Patients (EDP) is growing, thus permiting a saving in the resources of the care center. The adequacy of agent and mobile technologies is assessed in light of the particular requirements of health care applications. A software system architecture is outlined and discussed. The major contributions are: first, the conceptualization of multiple mobile and desktop devices as part of a single distributed computing system where software agents are being executed and interact from their remote locations. Second, the use of distributed decision making in multiagent systems, as a means to integrate remote evidence and knowledge obtained from data that is being collected and/or processed by distributed devices. The system will be applied to patients with cardiovascular or Chronic Obstructive Pulmonary Diseases (COPD) as well as to ambulatory surgery patients. The proposed system will allow to transmit the patient's location and some information about his/her illness to the hospital or care centre

A case-based reasoning view of thrombophilia risk

Thrombophilia stands for a genetic or an acquired tendency to hypercoagulable states that increase the risk of venous and arterial thromboses. Indeed, venous thromboembolism is often a chronic illness, mainly in deep venous thrombosis and pulmonary embolism, requiring lifelong prevention strategies. Therefore, it is crucial to identify the cause of the disease, the most appropriate treatment, the length of treatment or prevent a thrombotic recurrence. Thus, this work will focus on the development of a diagnosis decision support system in terms of a formal agenda built on a logic programming approach to knowledge representation and reasoning, complemented with a case-based approach to computing. The proposed model has been quite accurate in the assessment of thrombophilia predisposition risk, since the overall accuracy is higher than 90% and sensitivity ranging in the interval [86.5%, 88.1%]. The main strength of the proposed solution is the ability to deal explicitly with incomplete, unknown, or even self-contradictory information.

Modeling Alzheimer disease with iPSCs and mouse model for the identification of risk factors, new targets, and potential therapeutical strategies

Alzheimer's disease (AD) is the most common neurodegenerative disease in elderly. Donepezil is the first-line drug used for AD. In section one, the experimental activity was oriented to evaluate and characterize molecular and cellular mechanisms that contribute to neurodegeneration induced by the Aβ1-42 oligomers (Aβ1-42O) and potential neuroprotective effects of the hybrids feruloyl-donepezil compound called PQM130. The effects of PQM130 were compared to donepezil in a murine AD model, obtained by intracerebroventricular (i.c.v.) injection of Aβ1-42O. The intraperitoneal administration of PQM130 (0.5-1 mg/kg) after i.c.v. Aβ1-42O injection improved learning and memory, protecting mice against spatial cognition decline. Moreover, it reduced oxidative stress, neuroinflammation and neuronal apoptosis, induced cell survival and protein synthesis in mice hippocampus. PQM130 modulated different pathways than donepezil, and it is more effective in counteracting Aβ1-42O damage. The section two of the experimental activity was focused on studying a loss of function variants of ABCA7. GWA studies identified mutations in the ABCA7 gene as a risk factor for AD. The mechanism through which ABCA7 contributes to AD is not clear. ABCA7 regulates lipid metabolism and critically controls phagocytic function. To investigate ABCA7 functions, CRISPR/Cas9 technology was used to engineer human iPSCs and to carry the genetic variant Y622*, which results in a premature stop codon, causing ABCA7 loss-of-function. From iPSCs, astrocytes were generated. This study revealed the effects of ABCA7 loss in astrocytes. ABCA7 Y622* mutation induced dysfunctional endocytic trafficking, impairing Aβ clearance, lipid dysregulation and cell homeostasis disruption, alterations that could contribute to AD. Though further studies are needed to confirm the PQM130 neuroprotective role and ABCA7 function in AD, the provided results showed a better understanding of AD pathophysiology, a new therapeutic approach to treat AD, and illustrated an innovative methodology for studying the disease.

Modeling of Electric Hybrid Vehicles based on Innovative Energy Storage Technologies for Super Sports Cars Applications

Today, the contribution of the transportation sector on greenhouse gases is evident. The fast consumption of fossil fuels and its impact on the environment has given a strong impetus to the development of vehicles with better fuel economy. Hybrid electric vehicles fit into this context with different targets, starting from the reduction of emissions and fuel consumption, but also for performance and comfort enhancement. Vehicles exist with various missions; super sport cars usually aim to reach peak performance and to guarantee a great driving experience to the driver, but great attention must also be paid to fuel consumption. According to the vehicle mission, hybrid vehicles can differ in the powertrain configuration and the choice of the energy storage system. Lamborghini has recently invested in the development of hybrid super sport cars, due to performance and comfort reasons, with the possibility to reduce fuel consumption. This research activity has been conducted as a joint collaboration between the University of Bologna and the sportscar manufacturer, to analyze the impact of innovative energy storage solutions on the hybrid vehicle performance. Capacitors have been studied and modeled to analyze the pros and cons of such solution with respect to batteries. To this aim, a full simulation environment has been developed and validated to provide a concept design tool capable of precise results and able to foresee the longitudinal performance on regulated emission cycles and real driving conditions, with a focus on fuel consumption. In addition, the target of the research activity is to deepen the study of hybrid electric super sports cars in the concept development phase, focusing on defining the control strategies and the energy storage system’s technology that best suits the needs of the vehicles. This dissertation covers the key steps that have been carried out in the research project.

Advanced numerical modeling of masonry vaulted structures based on BIM parametric geometry generation

Vaults are an architectural element which during construction history have been built with a great variety of different materials, shapes, and sizes. The shape of these structural elements was often dependent by the necessity to cover complex spaces, by the needed loading capacity, or by architectural aesthetics. Within this complex scenario masonry patterns generates also different effects on loading capacity, load percolation and stiffness of the structure. These effects were been extensively investigated, both with empirical observations and with modern numerical methods. While most of them focus on analyzing the load bearing capacity or the texture effect on vaulted structures, the aim of this analysis is to investigate on the effects of the variation of a single structural characteristic on the load percolation in the vault. Moreover, an additional purpose of the work is related to the coding of a parametrical model aiming at generating different masonry vaulted structures. Nevertheless, proposed script can generate different typology of vaulted structure basing on some structural characteristics, such as the span and the length to cover and the dimensions of the blocks.

Multiscale modeling of light-harvesting systems based on rhodamine B aggregates

Rhodamine B (RB) has been successfully exploited in the synthesis of light harvesting systems, but since RB is prone to form dimers acting as quenchers for the fluorescence, high energy transfer efficiencies can be reached only when using bulky and hydrophobic counterions acting as spacers between RBs. In this PhD thesis, a multiscale theoretical study aimed at providing insights into the structural, photophysical and optical properties of RB and its aggregates is presented. At the macroscopic level (no atomistic details) a phenomenological model describing the fluorescence decay of RB networks in presence of both quenching from dimers and exciton-exciton annihiliation is presented and analysed, showing that the quenching from dimers affects the decay only at long times, a feature that can be exploited in global fitting analysis to determine relevant chemical and photophysical information. At the mesoscopic level (atomistic details but no electronic structure) the RB aggregation in water in presence of different counterions is studied with molecular dynamics (MD) simulations. A new force field has been parametrized for describing the RB flexibility and the RB-RB interaction driving the dimerization. Simulations correctly predict the RB/counterion aggregation only in presence of bulky and hydrophobic counterion and its ability to prevent the dimerization. Finally, at the microscopic level, DFT calculations are performed to demonstrate the spacing action of bulky counterions, but standard TDDFT calculations are showed to fail in correctly describing the excited states of RB and its dimers. Moreover, also standard procedures proposed in literature for obtaining ad hoc functionals are showed to not work properly. A detailed analysis on the effect of the exact exchange shows that its short-range contribution is the crucial quantity for ameliorating results, and a new functional containing a proper amount of such an exchange is proposed and successfully tested.

Developing a radiomic based machine learning model to identify patients with resected non-small-cell lung cancer at high risk of relapse

Background There is a wide variation of recurrence risk of Non-small-cell lung cancer (NSCLC) within the same Tumor Node Metastasis (TNM) stage, suggesting that other parameters are involved in determining this probability. Radiomics allows extraction of quantitative information from images that can be used for clinical purposes. The primary objective of this study is to develop a radiomic prognostic model that predicts a 3 year disease free-survival (DFS) of resected Early Stage (ES) NSCLC patients. Material and Methods 56 pre-surgery non contrast Computed Tomography (CT) scans were retrieved from the PACS of our institution and anonymized. Then they were automatically segmented with an open access deep learning pipeline and reviewed by an experienced radiologist to obtain 3D masks of the NSCLC. Images and masks underwent to resampling normalization and discretization. From the masks hundreds Radiomic Features (RF) were extracted using Py-Radiomics. Hence, RF were reduced to select the most representative features. The remaining RF were used in combination with Clinical parameters to build a DFS prediction model using Leave-one-out cross-validation (LOOCV) with Random Forest. Results and Conclusion A poor agreement between the radiologist and the automatic segmentation algorithm (DICE score of 0.37) was found. Therefore, another experienced radiologist manually segmented the lesions and only stable and reproducible RF were kept. 50 RF demonstrated a high correlation with the DFS but only one was confirmed when clinicopathological covariates were added: Busyness a Neighbouring Gray Tone Difference Matrix (HR 9.610). 16 clinical variables (which comprised TNM) were used to build the LOOCV model demonstrating a higher Area Under the Curve (AUC) when RF were included in the analysis (0.67 vs 0.60) but the difference was not statistically significant (p=0,5147).

Prevalence Of Urinary Incontinence And Its Association With Multimorbidity In Women Aged 50 Years Or Older: A Population-based Study.

To evaluate the prevalence and associated risk factors for urinary incontinence, as well as its association with multimorbidity among Brazilian women aged 50 or over. This was a secondary analysis of a cross-sectional population-based study including 622 women 50 years or older, conducted in the city of Campinas-SP-Brazil. The dependent variable was Urinary Incontinence (UI), defined as any complaint of urine loss. The independent variables were sociodemographic data, health-related habits, self-perception of health and functional capacity evaluation. Statistical analysis was carried out using the Chi-square test and Poisson regression. The mean age of the women was 64. UI was prevalent in 52.3% of these women: Mixed UI (26.6%), Urge UI (13.2%) and Stress UI (12.4%). Factors associated with a higher prevalence of UI were hypertension (OR 1.21, CI 1:01-1:47, P = 0.004), osteoarthritis (OR 1.24, CI 1:03-1:50, P = 0.022), physical activity ≥3 days/week (OR 1.21, CI 1:01-1:44, P = 0.039), BMI ≥ 25 at the time of the interview (OR 1.25, CI 1:04-1:49, P = 0.018), negative self-perception of health (OR 1.23, CI 1:06-1:44 P = 0.007) and limitations in daily living activities (PR 1:56 CI 1:16-2:10, P = 0.004). The prevalence of UI was high. Mixed incontinence was the most frequent type of UI. Many associated factors can be prevented or improved. Thus, health policies targeted at these combined factors could reduce their prevalence rate and possibly decrease the prevalence of UI. Neurourol. Urodynam. © 2014 Wiley Periodicals, Inc.

Fluoride Concentrations In The Water Of Maringá, Brazil, Considering The Benefit/risk Balance Of Caries And Fluorosis.

Current Brazilian law regarding water fluoridation classification is dichotomous with respect to the risks of and benefits for oral diseases, and fluoride (F) concentrations less than 0.6 or above 0.8 mg F/L are considered outside the normal limits. Thus, the law does not consider that both caries and fluorosis are dependent on the dosage and duration of fluoride exposure because they are both chronic diseases. Therefore, this study evaluated the quality of water fluoridation in Maringá, PR, Brazil, considering a new classification for the concentration of F in water the supply, based on the anticaries benefit and risk of fluorosis (CECOL/USP, 2011). Water samples (n = 325) were collected monthly over one year from 28 distribution water networks: 20 from treatment plants and 8 from artesian wells. F concentrations were determined using a specific ion electrode. The average F concentration was 0.77 mg F/L (ppm F), ranging from 0.44 to 1.22 mg F/L. Considering all of the water samples analyzed, 83.7% of them presented from 0.55 to 0.84 mg F/L, and according to the new classification used, they would provide maximum anticaries benefit with a low risk of fluorosis. This percentage was lower (75.4%) in the water samples supplied from artesian wells than from those distributed by the treatment plant (86%). In conclusion, based on the new classification of water F concentrations, the quality of water fluoridation in Maringá is adequate and is within the range of the best balance between risk and benefit.

Modeling The Effects Of Temperature And Ph On The Resistance Of Alicyclobacillus Acidoterrestris In Conventional Heat-treated Fruit Beverages Through A Meta-analysis Approach.

In this work, all publicly-accessible published findings on Alicyclobacillus acidoterrestris heat resistance in fruit beverages as affected by temperature and pH were compiled. Then, study characteristics (protocols, fruit and variety, °Brix, pH, temperature, heating medium, culture medium, inactivation method, strains, etc.) were extracted from the primary studies, and some of them incorporated to a meta-analysis mixed-effects linear model based on the basic Bigelow equation describing the heat resistance parameters of this bacterium. The model estimated mean D* values (time needed for one log reduction at a temperature of 95 °C and a pH of 3.5) of Alicyclobacillus in beverages of different fruits, two different concentration types, with and without bacteriocins, and with and without clarification. The zT (temperature change needed to cause one log reduction in D-values) estimated by the meta-analysis model were compared to those ('observed' zT values) reported in the primary studies, and in all cases they were within the confidence intervals of the model. The model was capable of predicting the heat resistance parameters of Alicyclobacillus in fruit beverages beyond the types available in the meta-analytical data. It is expected that the compilation of the thermal resistance of Alicyclobacillus in fruit beverages, carried out in this study, will be of utility to food quality managers in the determination or validation of the lethality of their current heat treatment processes.

Efeito de diferentes protocolos de treinamento sobre o risco cardiovascular global = : Effects of different training programs on global cardiovascular risk

Universidade Estadual de Campinas . Faculdade de Educação Física