Miracle-dz/UniFAR-FTUs huggingface dataset:
Molecular Motions in Amorphous Pharmaceuticals

Dielectric Relaxation Spectroscopy (10−1 Hz to 106 Hz) was used in order to get relevant information regarding the different modes of motion, from supercooled liquid down to the glassy state, present in the glass‐forming Ibuprofen. This pharmaceutical drug easily avoids crystallization on cooling from the melt, forming a glass below the dielectric Tg(100 s) = 226 K, and undergoes cold crystallization upon further heating. In the supercooled state, attained from above, a dominating relaxation process associated with the glass transition was detected. The relaxation time temperature dependence of this α process presents the usual VFT type curvature found in non‐pharmaceutical glass formers, which steepness gave a fragility index of m = 93 allowing to classify ibuprofen as a fragile glass‐former. In the glassy state, two secondary relaxation processes were found, β and γ, in decreasing temperature location. Analysis of the spectra using the Coupling Model confirms that the β process is the genuine Johari‐Gol.
Machine learning applied to traffic forecasting

Forecasting future traffic situations is of great importance for improving existing Intelligent Transportation Systems (ITS). The forecasts allow the various ITS technologies to function proactively. This provides safer roads with less accidents and lower congestion levels. Forecasting urban road traffic is challenging as it often follows complex nonlinear temporal patterns. Traditional statistical forecasting techniques therefore struggle to achieve accurate predictions. In recent years the computing power and available historic traffic data has increased drastically. These are two of the main ingredients required for the field of Machine Learning (ML) to work. Many ML techniques have been shown to be capable of capturing nonlinear patterns in data, which makes it a good candidate for traffic forecasting. This thesis therefore explores various ML technologies and applies them to time series forecasting. Additionally, some traditional approaches to time series forecasting are evaluated as baselines for comparison. The experiments conducted used traffic data from central Gothenburg, which was manually gathered throughout the project. The conclusion was that the best ML techniques provided a higher forecasting accuracy for both short-term and long-term predictions. More advanced hyperparameter optimization and feature engineering would further improve the ML models.
Similarities Between Organic and Cuprate Superconductors

To what extent is the unusual superconductivity observed in copper oxide compounds similar to that seen in some organic materials? McKenzie discusses this question in his Perspective and reviews recent theoretical and experimental progress. Experiments have shown that organic superconductors have a highly unconventional metallic state and exhibit much the same physics as the cuprates.
Controlador de cadeira de rodas interativo para pessoas com deficiência utilizando conceitos de inteligência artificial

As pessoas com deficiencia sofreram alguma perda ou possuem alguma anormalidade de uma estrutura ou funcao psicologica, fisiologica ou anatomica que faca com que nao tenha capacidade suficiente no desempenho de atividades consideradas normais para pessoas que nao possuem nenhum tipo de deficiencia. A existencia de um grande numero de pessoas com deficiencia fisica e bastante notado pela populacao, tendo estas pessoas dificuldades na locomocao e geralmente necessitando utilizar recursos, como por exemplo, uma cadeira de rodas. Este trabalho apresenta uma proposta de melhoria de locomocao das pessoas com deficiencia fisica com o uso de sistemas embarcados para o aumento da qualidade de vida e bem estar social. Para conseguir alcancar o objetivo proposto, foi estruturada uma metodologia de pesquisa que consiste em 4 etapas: instrumentacao biomedica, desenvolvimento do hardware, desenvolvimento do software e integracao do hardware com o software. Inicialmente e feito a instrumentacao biomedica atraves de eletrodos colocados nas proximidades dos olhos. E desenvolvido um software utilizando conceitos de inteligencia artificial para fazer os motores da cadeira moverem atraves dos sinais instrumentados. Apos e desenvolvido o hardware, utilizando a plataforma Arduino e por fim e feito a integracao do software e do hardware, podendo assim realizar os testes. Objetiva-se com esse trabalho desenvolver um sistema interativo para pessoas com deficiencia fisica controlarem uma cadeira de rodas atraves dos sinais eletricos do nervo ocular utilizando conceitos de Inteligencia Artificial.
Metastable vibrationally excited HF (v=1) in helium nanodroplets

High-resolution infrared laser spectroscopy is used to study hydrogen fluoride solvated in helium nanodroplets. The results clearly show that the vibrationally excited HF (v=1) does not relax on the time scale of the experiments (0.5 ms) and that the large linewidth of the R(0) transition (0.43 cm−1) results from rotational relaxation. A large dc electric field is applied to induce a Q(0) transition, providing an accurate value for the rotational constant of HF in solution (19.47 cm−1), only 2% smaller than in the gas phase.
Gauge Fields, Mode Mixing and Local Density of States in a Quantum Point Contact

It is shown that the elimination of the discrete transverse motion in a waveguide of arbitrary shape may be described in terms of a non-abelian gauge field for the longitudinal dynamics. This allows for an exact treatment of the scattering between different modes by eliminating the gauge field at the expense of a non-diagonal matrix of local subband energies. The method is applied to calculate the local density of states (LDOS) in a quantum point contact. Contrary to the total conductance which is well described by an adiabatic approximation, mode mixing turns out to play a crucial role for local properties like the LDOS.
Viscous Fluid Flow

* Presents the principles of control volume early for use throughout the book * Emphasizes the constitutive equation that relates deformation to stress. * Examines in detail the flow of Newtonian fluids-which can often be easily generalized to non-Newtonian fluids mechanics. * Includes many applications on topics like liquid droplets, gas bubbles, microelectronics processing, injection molding, painting and coatings.
An Experimental Study of Surfactant Polymer for Enhanced Heavy Oil Recovery Using a Glass Micromodel by Adding Nanoclay

The nanotechnology has been widely used in several other industries, and the interest in the oil industry is increasing. Nanotechnology has the potential to profoundly change enhanced oil recovery (EOR) and to improve mechanism of recovery, and it chosen as an alternative method to unlock the remaining oil resources and applied as a new EOR method in last decade. Conventional production procedures give access to on average only one-third of the original oil in place, the use of surfactants and polymers allows for recovery of up to another third of this oil. Chemical flooding is of increasing interest and significance due to high oil prices and the need to increase oil production. Objective of this research is Identification of potential of nanoclay as an appropriate agent for improving the efficiency of surfactant polymer flooding in five-spot glass micromodels. In this work a series of solvent injection experiments was conducted on horizontal glass micromodels at same conditions. Observations showed that in the case of nanoclay concentration, the nanoparticles concentration increased the slope of recovery curve and consequently improved the final oil recovery. Also, the results of experiments illustrated that improvement of heavy oil recovery in micromodel test with nanoclay (60.6%).
Nonlinear behavior in the thermopower of doped carbon nanotubes

The temperature dependent thermoelectric power (TEP) of boron- and nitrogen-doped multiwalled carbon nanotube mats has been measured showing that such dopants can be used to modify the majority conduction from p-type to n-type. The TEP of boron-doped nanotubes is positive, indicating hole-like carriers. In contrast, the nitrogen doped material exhibits negative TEP over the same temperature range, suggesting electron-like conduction. Therefore, the TEP distinct nonlinearities are primarily due to the formation of donor and acceptor states in the B- and N-doped materials. The sharply varying density of states used in our model can be directly correlated to the scanning tunneling spectroscopy studies of these materials.
Calculating Ligand-Protein Binding Energies from Molecular Dynamics Simulations

Indications that existing parameter sets of extended Linear Interaction Energy (LIE) models are transferable between lipases from Rhizomucor Miehei and Thermomyces Lanigunosus in complex with a small set of vinyl esters are demonstrated. By calculat- ing energy terms that represents the cost of forming cavities filled by the ligand and the complex we can add them to a LIE model with en established parameter set. The levels of precision attained will be comparable to those of an optimal fit. It is also demonstrated that the Molecular Mechanics/Poisson Boltzmann Surface Area (MM/PBSA) and Molecular Mechanics/Generalized Born Surface Area (MM/GBSA) methods are in- applicable to the problem of calculating absolute binding energies, even when the largest source of variance has been reduced.
The Case for Advance Wave Causality

We seek to strengthen the hypothesis of time reversal of cause and eff ect, or the bipolar causal nature of advanced and retarded waves. The hypothesis is not directly testable, at least with existing technology, so the argument is based on a priori reasoning. It provides a basis for rationalizing entanglement and for the Wheeler–Feynman absorber theory. Alternative hypotheses are given and compared to show justifi cation.
Heavy metal contamination in agricultural soils and water in Dar es Salaam city, Tanzania

Heavy metals in soil and water were determined at four points along Msimbazi River valley in Dar es Salaam city, which is popular for vegetable farming. Results indicated that the concentration of chromium in water ranged from (1.414±0.922) to 0.01 mg/L. Maximum and minimum lead concentrations of 0.113 and 0.083 mg/L were detected. The concentration of copper was generally low at all sites, ranging from (0.013±0.005) to (0.016±0.005) mg/L. The concentration of lead in water throughout the river exceeds the WHO (2004) drinking water limit of 0.01 mg/L, ranging from (0.113±0.104) to (0.083±0.059) mg/L. Cadmium concentration at all sampling points was below detection limit of 0.01 mg/L. Soil analysis indicated that the concentrations of heavy metals are highest at the top soil and decreased with depth. Lead had the highest concentration of (22.85±1.502) mg/kg; which did not exceed the TZS (2003) maximum limit of 200 mg/kg for soils. Chromium had maximum and minimum concentrations of (502.33±150.991) and (174.707±168.278) mg/kg, respectively, with most of samples exceeding the TZS (2003) permissible limit of 200 mg/kg. The maximum and minimum concentrations of copper were (21.073±2.881) and (4.513±1.713) mg/kg, respectively, lower than the TZS (2003) permissible limit of 100 mg/kg. Cadmium concentrations at all sampling points were lower than the permissible concentration of 100 mg/kg in soils (TZS, 2003). The presence of heavy metals in soil and water indicates the potential for pollution transfer from these media to the food chain, especially since this valley is popular for vegetable cultivation. Key words: Heavy metal, soil, water, pH, dissolved oxygen, Msimbazi River.
USE OF ANTHOCYANIN ANALYSIS FOR DETECTION OF BERRY JUICE ADULTERATIONS

Chromatographic profiles of anthocyanins in authentic and adulterated black currant and raspberry juices were compared in this paper. HPLC apparatus with DAD detector was used for separation of anthocyanins. Analysis of adulterated juices required optimization of elution conditions. Two types of eluents were applied at gradient: A – 4.5% formic acid and B – 100% acetonitrile. There was detected 30%, 20% and 10% addition of strawberry to raspberry and black currant juices on the basis of pelargonidin-3-glucoside content. Cyanidin-3-xylorutinoside indicated the 30%, 20% and 10% addition of red currant to raspberry and black currant juices. Anthocyanin analysis is an effective method for detection of berry juice adulterations.
On the multiple B–N bonding in boron compounds using the topological analysis of electron localization function (ELF)

Topological analysis of the Electron Localization Function (ELF) within the framework of Quantum Chemical Topology (QCT) has been applied to study the nature of the boron–nitrogen bonds. A series of 10 compounds have been chosen, with the B–N bond length ranging between 1.698 A (B–N) and 1.258 A (BN). According to the Lewis formula three types of bonds have been recognized. These are: the single B–N bond with a basin population of 1.91 ÷ 2.09e, the double BN bond with a population of 3.78 ÷ 4.28e, and the triple BN bond with a basin population of 5.72 ÷ 5.74e. In the case of partial double bonds (BN), where formally two or more resonance hybrids have to be considered, our calculations strongly support the concept of double boron–nitrogen bonding (BN).
Comparison of C60 and GCIB primary ion beams for the analysis of cancer cells and tumour sections

We have implemented a gas cluster ion beam (GCIB) system developed by Ionoptika Ltd (Southampton, UK) with sufficient control to allow us to exploit the unique capabilities of our J105 instrument for imaging and depth profiling. The J105 allows us to use the GCIB as continuous primary ion beam, thereby overcoming the issues associated with pulsing these slow moving, mixed species beams. We have performed a direct comparison with C60 ions on the same samples in the same instrument. The GCIB beams are more difficult to focus than the C60+ ion beam, making single‐cell imaging difficult, although spot sizes of 15–20 µm are readily obtainable for Ar1000 and Ar2000, providing good resolution for larger area imaging on tissue section/biopsy samples. In this paper, we present results from the assessment of these new beams as primary ions for the analysis of ‘real’, complex biological systems. Initial spectra and those following increased primary ion bombardment were compared for in vitro cultured cells deposited on silicon and cryo‐sectioned tumour samples originating in vivo. Ar1000+ and Ar2000+ showed increased persistence of the signals from intact molecular ions of phospholipids and a reduction in the accumulation of chemical background noise compared with C60+ analysis. Copyright © 2012 John Wiley & Sons, Ltd.
Gestational hypertension in relation to diet of women in Udaipur city.

A prospective study was conducted on one hundred pregnant women (free from any disease) aged between 20-40 years and having systolic blood pressure 140 mm Hg or higher and a diastolic blood pressure of 90 mm Hg or higher, after completing 20 weeks of gestation. Results revealed that majority of women were Hindu (85%), graduate (41%) and housewives (82%). Mean height, weight and BMI among the subjects was 153.28cm, 59.6 kg and 23.9kg/m2 respectively. Information on blood pressure revealed that systolic blood pressure of majority of subjects (88%) was in range of 140-159 mm Hg (Stage 1), whereas 86 percent subjects had diastolic blood pressure in Stage 1 (90-99 mmHg). Information on nutrient intake revealed that intake of fat 38.07 g/d), Vitamin C (71.69 mg/d), sodium (5.21g/d) and folic acid (1.18 mg/d) was higher whereas energy (1230.16 Kcal/d), protein (34.37g/d), carbohydrate (159.71g/d), fiber (5.23g/d), calcium (504.06mg/d), iron (10.13mg/d), β carotene (1464.72 μg/d), thiamin (0.973mg/d), riboflavin (0.847mg/d), niacin (7.26mg/d), potassium (1155.45mg/d) and zinc (3.91mg/d) consumption were lesser compared to RDA. Correlation analysis between selected nutrients and blood pressure revealed that there was a negative correlation of protein with the diastolic blood pressure and potassium and calcium with the systolic blood pressure during pregnancy while sodium, folic acid and zinc were not significantly correlated with the blood pressure during gestational hypertension.
Soil-solution partitioning of metals

ABSTRACT Soil- solution partitioning of metals determines the behaviour and toxicity of metals. Lead, copper, zinc and nickel are common pollutants, and due to historic metal deposition from the atmosphere, high levels of these metals have accumulated in upland organic soils in the UK. Atmospheric deposition of sulphur and nitrogen, and climate change, can affect soil solution pH and dissolved organic carbon (DOC) concentrations, and both pH and DOC are known to affect soil-solution partitioning of metals. In this thesis, metal concentrations were determined in archived soil and soil solution samples from a regional survey of upland sites in northern England with contrasting soils, and two experiments were undertaken to assess the effect of temperature and nitrogen deposition composition on metal concentrations in soil solution. In each case, a common objective was to assess whether variation in metal concentrations in soil solution could be explained by changes in soil solution pH and DOC concentration. Lead concentrations in soil solution were modified by heating, but not the composition of nitrogen deposition, and lead showed a strong affinity for organic matter in soils and soil solution. Zinc concentrations were affected by both heating and nitrogen deposition, with the strongest effect being through changes in pH. However, in the case of both zinc and nickel, there were also associations with DOC concentrations, indicating that the organic phase becomes more significant for partitioning of metals between soil and soil solution in organic-rich soils. For copper, there was little effect of heating or nitrogen deposition, and the strongest association was with nitrate, rather than pH or DOC, in soil solution. Future research should be focused on more comprehensive studies dealing with the relationship between DOC, pH, climate, nitrogen deposition and metal in the field, with supporting laboratory experiments.
Candidiasis vaginal : estudio de receptores y mediadores inmunes innatos locales involucrados en la patogenia de la infección

Vaginal candidiasis: receptors and local innate immune mediators involved in the immunopathogenesis of the infection. Vaginal infection caused by Candida species, known as Vulvovaginal Candidiasis (VVC) is an acute inflammatory disease and a frequent cause of gynaecological consultation. VVC and its recurrent form (RVVC) constitute an important health problem worldwide. Despite the knowledge about the causes and risk factors for the development of this infection are extensive, the immune mechanisms that govern the antifungal response in the vaginal tract are not well understood. Despite the high incidence of this disease, some aspects of its immunopathogenesis are still unclear. The role of fungal morphogenesis, the secretion of virulence factors such as hydrolytic enzymes and its effect on the modulation of immune mediators in vaginal epithelial cells remain poorly understood. In this scenario, the role of antimicrobial peptides, in particular β-Defensins, its induction, regulation and impact on the local response of this pathology are still undefined. In the present work we studied the relevance of different innate immune receptors in the development of the disease, through a murine model of VVC. Likewhise, it was one of our aims to study the participation of β-Defensins during the course of C. albicans vaginal infection. Our results show a protective role of TLR2 and MyD88-mediated signals in the vaginal infection by C. albicans, to the control of tisular invasion and the associated inflammatory response. Dectin-1 innate immune receptor demonstrated to be important during VVC, contributing to the correct recognition of the fungus and restricting the inflammation. We demonstrate that the constitutive antimicrobial peptide β-Defensin 1 is augmented during C. albicans vaginal infection. Results from our study with VVC and RVVC patients allowed us to establish clinical and epidemiological characteristics of these diseases in our city. Through the evaluation of cervicovaginal lavage from these patients we found a different profile in the immune mediators such as cytokines and antimicrobial peptides, which provides new evidence of the immunopathogenic mechanisms that underlie in the recurrence of RVVC. Finally, the use of an in vitro model of Candida-epithelial cell from the female genital tract interaction let us establish the signals involved in the modulation of β-Defensin 1.
Metalloantibiotics: Synthesis and Antimicrobial Activity of Clotrimazole Metal Chelates, Spectroscopic, and Thermal Characterization

Metal complexes of clotrimazole (CLMZ) drug were prepared and characterized based on elemental analyses, IR, magnetic moment, molar conductance, and thermal analyses techniques. The complexes have the general formulae [MCl2(H2O)2(L)2]. yH2O (where M = Mn(II), Cu(II)), Co(II), Ni(II), Zn(II), y = 0 − 3) and [MCl2(H2O)2(L)2]Cl.yH2O (where M = Cr(III) and Fe(III), y = 0 − 3). The molar conductance data reveal that bivalent metal chelates are non-electrolytes while Cr(III) and Fe(III) chelates are of 1:1 electrolytes. IR spectra show that CLMZ is coordinated to the metal ions in a neutral unidentate manner with N donor site of the imidazole–N. The geometrical structures of these complexes are octahedral. The thermal behaviour of these chelates was studied and the activation thermodynamic parameters are calculated using Coats-Redfern method. CLMZ and its metal complexes were screened for their antibacterial activity against bacterial and fungi species. The metal complexes are found to have more biological activity than the parent CLMZ drug.
Atom Probe Microanalysis: Principles and Applications to Materials Problems

A historical background and general introduction to field emission and field-ionization, field-ion microscopy, and the atom probe is given. Physical principles of field ion microscopy are explained, followed by interpretation of images. Types of atom probes are discussed, as well as the instrumentation used in atomic probe microanalysis. Methods of atom probe analysis and data representation are covered, along with factors affecting performance and statistical analysis of atom probe data. Finally, some case studies and special types of analyses are presented. (LEW)
In Situ Analysis of Metallosupramolecular Coordination Polyelectrolyte Films by Surface Plasmon Resonance Spectroscopy

Ultrathin layers of a new metallosupramolecular iron(II) coordination−polyelectrolyte containing 1,4-bis(2,2‘:6‘,2‘ ‘-terpyridine-4‘-yl)benzene (1) have been prepared by alternating adsorption from dilute solution. Adsorption on oppositely charged surfaces and layer-by-layer growth were investigated in situ by surface plasmon resonance spectroscopy. The average film thickness of coordination−polyelectrolyte 1 is 18 A and is in good agreement with a molecular layer. Water can penetrate the film resulting in an increased film thickness. Adsorption kinetics show two distinct regions. Adsorption is a diffusion-controlled transport process obeying a dependence at the beginning of adsorption. Once a certain amount is adsorbed, adsorption can be described by a first-order rate law. Another minor rise in reflectance at high surface coverages is attributed to additional insertion of metal ion−ligand units into the metallosupramolecular coordination−polyelectrolyte layer.