Search results for: molecular dynamics simulation.

Authors: Gertrude I Hewapathirana, Mohamed M. Moustafa, Michel G. Zaitouni

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The purposes of this research are: (a) to provide an epistemological and ontological understanding of the WLB theory, practice, and research to illuminate how the WLB evolved between 2000 to 2020 and (b) to analyze peer-reviewed research to identify the gaps, hotspots, underlying dynamics, theoretical and thematic trends, influential authors, research collaborations, geographic networks, and the multidisciplinary nature of the WLB theory to guide future researchers. The research used four-step bibliometric network analysis to explore five research questions. Using keywords such as WLB and associated variants, 1190 peer-reviewed articles were extracted from the Scopus database and transformed to a plain text format for filtering. The analysis was conducted using the R version 4.1 software (R Development Core Team, 2021) and several libraries such as bibliometrics, word cloud, and ggplot2. We used the VOSviewer software (van Eck & Waltman, 2019) for network visualization. The WLB theory has grown into a multifaceted, multidisciplinary field of research. There is a paucity of research between 2000 to 2005 and an exponential growth from 2006 to 2015. The rapid increase of WLB research in the USA, UK, and Australia reflects the increasing workplace stresses due to hyper competitive workplaces, inflexible work systems, and increasing diversity and the emergence of WLB support mechanisms, legal and constitutional mandates to enhance employee and family wellbeing at multilevel social systems. A severe knowledge gap exists due to inadequate publications disseminating the "core" WLB research. "Locally-centralized-globally-discrete" collaboration among researchers indicates a "North-South" divide between developed and developing nations. A shortage in WLB research in developing nations and a lack of research collaboration hinder a global understanding of the WLB as a universal phenomenon. Policymakers and practitioners can use the findings to initiate supporting policies, and innovative work systems. The boundary expansion of the WLB concepts, categories, relations, and properties would facilitate researchers/theoreticians to test a variety of new dimensions. This is the most comprehensive WLB landscape analysis that reveals emerging trends, concepts, networks, underlying dynamics, gaps, and growing theoretical and disciplinary boundaries. It portrays the WLB as a universal theory.

Keywords: work-life balance, co-citation networks; keyword co-occurrence network, bibliometric analysis

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Authors: E. Menga, S. Hernandez

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Finite Element Models (FEMs) are widely used in order to study and predict the dynamic properties of structures and usually, the prediction can be obtained with much more accuracy in the case of a single component than in the case of assemblies. Especially for structural dynamics studies, in the low and middle frequency range, most complex FEMs can be seen as assemblies made by linear components joined together at interfaces. From a modelling and computational point of view, these types of joints can be seen as localized sources of stiffness and damping and can be modelled as lumped spring/damper elements, most of time, characterized by nonlinear constitutive laws. On the other side, most of FE programs are able to run nonlinear analysis in time-domain. They treat the whole structure as nonlinear, even if there is one nonlinear degree of freedom (DOF) out of thousands of linear ones, making the analysis unnecessarily expensive from a computational point of view. In this work, a methodology in order to obtain the nonlinear frequency response of structures, whose nonlinearities can be considered as localized sources, is presented. The work extends the well-known Structural Dynamic Modification Method (SDMM) to a nonlinear set of modifications, and allows getting the Nonlinear Frequency Response Functions (NLFRFs), through an ‘updating’ process of the Linear Frequency Response Functions (LFRFs). A brief summary of the analytical concepts is given, starting from the linear formulation and understanding what the implications of the nonlinear one, are. The response of the system is formulated in both: time and frequency domain. First the Modal Database is extracted and the linear response is calculated. Secondly the nonlinear response is obtained thru the NL SDMM, by updating the underlying linear behavior of the system. The methodology, implemented in MATLAB, has been successfully applied to estimate the nonlinear frequency response of two systems. The first one is a two DOFs spring-mass-damper system, and the second example takes into account a full aircraft FE Model. In spite of the different levels of complexity, both examples show the reliability and effectiveness of the method. The results highlight a feasible and robust procedure, which allows a quick estimation of the effect of localized nonlinearities on the dynamic behavior. The method is particularly powerful when most of the FE Model can be considered as acting linearly and the nonlinear behavior is restricted to few degrees of freedom. The procedure is very attractive from a computational point of view because the FEM needs to be run just once, which allows faster nonlinear sensitivity analysis and easier implementation of optimization procedures for the calibration of nonlinear models.

Keywords: frequency response, nonlinear dynamics, structural dynamic modification, softening effect, rubber

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Authors: Guy Joseph Eyebe, Gambo Betchewe, Alidou Mohamadou, Timoleon Crepin Kofane

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In the present study, the dynamics of nanobeam resting on fractional order softening nonlinear viscoelastic pasternack foundations is studied. The Hamilton principle is used to derive the nonlinear equation of the motion. Approximate analytical solution is obtained by applying the standard averaging method. The Melnikov method is used to investigate the chaotic behaviors of device, the critical curve separating the chaotic and non-chaotic regions are found. It is shown that appearance of chaos in the system depends strongly on the fractional order parameter.

Keywords: chaos, fractional-order, Melnikov method, nanobeam

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Authors: Fatma Zehra Doğru, Olcay Arslan

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In this paper, we propose alternative robust estimators for the shape parameters of the Burr XII distribution. We provide a small simulation study and a real data example to illustrate the performance of the proposed estimators over the ML and the LS estimators.

Keywords: burr xii distribution, robust estimator, m-estimator, least squares

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Authors: B. Roopa Sri, Y Lakshmi Naidu

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Chemical Graph Theory (CGT) is the branch of mathematical chemistry in which molecules are modeled to study their physicochemical properties using molecular descriptors. Amongst these descriptors, topological indices play a vital role in predicting the properties by defining the graph topology of the molecule. Recently, the bond-additive topological index known as the Mostar index has been proposed. In this paper, we compute the Mostar-type indices of octane isomers and use the data obtained to perform QSPR analysis. Furthermore, we show the correlation between the Mostar type indices and the properties.

Keywords: chemical graph theory, mostar type indices, octane isomers, qspr analysis, topological index

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Authors: Jan C. Droste, Justine Burns, Nithin Narayan

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Introduction: Life-threatening detrimental effects of inappropriate adrenaline (epinephrine) administration, e.g., by giving the wrong dose, in the context of anaphylaxis management is well documented in the medical literature. Half of the fatal anaphylactic reactions in the UK are iatrogenic, and the median time to a cardio-respiratory arrest can be as short as 5 minutes. It is therefore imperative that hospital doctors of all grades have active and accurate knowledge of the correct route, site, and dosage of administration of adrenaline. Given this time constraint and the potential fatal outcome with inappropriate management of anaphylaxis, it is alarming that surveys over the last 15 years have repeatedly shown only a minority of doctors to have accurate knowledge of adrenaline administration as recommended by the UK Resuscitation Council guidelines (2008 updated 2012). This comparison of survey results of the medical workforce over several years in a small NHS District General Hospital was conducted in order to establish the effect of the employment of multiple educational methods regarding adrenaline administration in anaphylaxis in adults. Methods: Between 2010 and 2017, several education methods and tools were used to repeatedly inform the medical workforce (doctors and advanced clinical practitioners) in a single district general hospital regarding the treatment of anaphylaxis in adults. Whilst the senior staff remained largely the same cohort, junior staff had changed fully in every survey. Examples included: (i) Formal teaching -in Grand Rounds; during the junior doctors’ induction process; advanced life support courses (ii) In-situ simulation training performed by the clinical skills simulation team –several ad hoc sessions and one 3-day event in 2017 visiting 16 separate clinical areas performing an acute anaphylaxis scenario using actors- around 100 individuals from multi-disciplinary teams were involved (iii) Hospital-wide distribution of the simulation event via the Trust’s Simulation Newsletter (iv) Laminated algorithms were attached to the 'crash trolleys' (v) A short email 'alert' was sent to all medical staff 3 weeks prior to the survey detailing the emergency treatment of anaphylaxis (vi) In addition, the performance of the surveys themselves represented a teaching opportunity when gaps in knowledge could be addressed. Face to face surveys were carried out in 2010 ('pre-intervention), 2015, and 2017, in the latter two occasions including advanced clinical practitioners (ACP). All surveys consisted of convenience samples. If verbal consent to conduct the survey was obtained, the medical practitioners' answers were recorded immediately on a data collection sheet. Results: There was a sustained improvement in the knowledge of the medical workforce from 2010 to 2017: Answers improved regarding correct drug by 11% (84%, 95%, and 95%); the correct route by 20% (76%, 90%, and 96%); correct site by 40% (43%, 83%, and 83%) and the correct dose by 45% (27%, 54%, and 72%). Overall, knowledge of all components -correct drug, route, site, and dose-improved from 13% in 2010 to 62% in 2017. Conclusion: This survey comparison shows knowledge of the medical workforce regarding adrenaline administration for treatment of anaphylaxis in adults can be considerably improved by employing a variety of educational methods.

Keywords: adrenaline, anaphylaxis, epinephrine, medical education, patient safety

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Authors: Valeria Velasco, Ana M. Bonilla, José L. Vergara, Alcides Lofa, Jorge Campos, Pedro Rojas-García

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Staphylococcus aureus is both commensal bacterium and opportunistic pathogen that can cause different diseases in humans and can rapidly develop antimicrobial resistance. Since this bacterium has the ability to colonize the nares and skin of humans and animals, there is a risk of contamination of food in different steps of the food chain supply. Emerging strains have been detected in food-producing animals and meat, such as methicillin-resistant S. aureus (MRSA). The aim of this study was to determine the prevalence and oxacillin susceptibility of S. aureus in the pork chain supply in Chile and to suggest some natural antimicrobials for control. A total of 487 samples were collected from pigs (n=332), carcasses (n=85), and retail pork meat (n=70). Presumptive S. aureus colonies were isolated by selective enrichment and culture media. The confirmation was carried out by biochemical testing (Api® Staph) and molecular technique PCR (detection of nuc and mecA genes, associated with S. aureus and methicillin resistance, respectively). The oxacillin (β-lactam antibiotic that replaced methicillin) susceptibility was assessed by minimum inhibitory concentration (MIC) using the Epsilometer test (Etest). A preliminary assay was carried out to test thymol, carvacrol, oregano essential oil (Origanum vulgare L.), Maqui or Chilean wineberry extract (Aristotelia chilensis (Mol.) Stuntz) as anti-staphylococcal agents using the disc diffusion method at different concentrations. The overall prevalence of S. aureus in the pork chain supply reached 33.9%. A higher prevalence of S. aureus was determined in carcasses (56.5%) than in pigs (28.3%) and pork meat (32.9%) (P ≤ 0.05). The prevalence of S. aureus in pigs sampled at farms (40.6%) was higher than in pigs sampled at slaughterhouses (23.3%) (P ≤ 0.05). The contamination of no packaged meat with S. aureus (43.1%) was higher than in packaged meat (5.3%) (P ≤ 0.05). The mecA gene was not detected in S. aureus strains isolated in this study. Two S. aureus strains exhibited oxacillin resistance (MIC ≥ 4µg/mL). Anti-staphylococcal activity was detected in solutions of thymol, carvacrol, and oregano essential oil at all concentrations tested. No anti-staphylococcal activity was detected in Maqui extract. Finally, S. aureus is present in the pork chain supply in Chile. Although the mecA gene was not detected, oxacillin resistance was found in S. aureus and could be attributed to another resistance mechanism. Thymol, carvacrol, and oregano essential oil could be used as anti-staphylococcal agents at low concentrations. Research project Fondecyt No. 11140379.

Keywords: antimicrobials, mecA gen, nuc gen, oxacillin susceptibility, pork meat

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Authors: Wen Luo, Phil J. Vardon, Anne-Catherine Dieudonne

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One key process that partly controls the success of geothermal projects is fluid reinjection, which benefits in dealing with waste water, maintaining reservoir pressure, and supplying heat-exchange media, etc. Thus, sustaining the injectivity is of great importance for the efficiency and sustainability of geothermal production. However, the injectivity is sensitive to the reinjection process. Field experiences have illustrated that the injectivity can be damaged or improved. In this paper, the focus is on how the injectivity is improved. Since the injection pressure is far below the formation fracture pressure, hydraulic fracturing cannot be the mechanism contributing to the increase in injectivity. Instead, thermal stimulation has been identified as the main contributor to improving the injectivity. For low-enthalpy geothermal reservoirs, which are not fracture-controlled, thermal fracturing, instead of thermal shearing, is expected to be the mechanism for increasing injectivity. In this paper, field data from the sedimentary low-enthalpy geothermal reservoirs in the Netherlands were analysed to show the occurrence of thermal fracturing due to the cooling shock during reinjection. Injection data were collected and compared to show the effects of the thermal fractures on injectivity. Then, a thermo-hydro-mechanical (THM) model for the near field formation was developed and solved by finite element method to simulate the observed thermal fractures. It was then compared with the HM model, decomposed from the THM model, to illustrate the thermal effects on thermal fracturing. Finally, the effects of operational parameters, i.e. injection temperature and pressure, on the changes in injectivity were studied on the basis of the THM model. The field data analysis and simulation results illustrate that the thermal fracturing occurred during reinjection and contributed to the increase in injectivity. The injection temperature was identified as a key parameter that contributes to thermal fracturing.

Keywords: injectivity, reinjection, thermal fracturing, thermo-hydro-mechanical model

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Authors: Mojtaba Barzegar, Alireza Shirazi, Saied Rabi Mahdavi

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Intraoperative radiation therapy (IORT) is an innovative treatment modality that the delivery of a large single dose of radiation to the tumor bed during the surgery. The radiotherapy success depends on the absorbed dose delivered to the tumor. The achievement better accuracy in patient treatment depends upon the measured dose by standard dosimeter such as ionization chamber, but because of the high density of electric charge/pulse produced by the accelerator in the ionization chamber volume, the standard correction factor for ion recombination Ksat calculated with the classic two-voltage method is overestimated so the use of dose/pulse independent dosimeters such as chemical Fricke and ethanol chlorobenzene (ECB) dosimeters have been suggested. Dose measurement is usually calculated and calibrated in the Zmax. Ksat calculated by comparison of ion chamber response and ECB dosimeter at each applicator degree, size, and dose. The relative output factors for IORT applicators have been calculated and compared with experimentally determined values and the results simulated by Monte Carlo software. The absorbed doses have been calculated and measured with statistical uncertainties less than 0.7% and 2.5% consecutively. The relative differences between calculated and measured OF’s were up to 2.5%, for major OF’s the agreement was better. In these conditions, together with the relative absorbed dose calculations, the OF’s could be considered as an indication that the IORT electron beams have been well simulated. These investigations demonstrate the utility of the full Monte Carlo simulation of accelerator head with ECB dosimeter allow us to obtain detailed information of clinical IORT beams.

Keywords: intra operative radiotherapy, ethanol chlorobenzene, ksat, output factor, monte carlo simulation

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Authors: Elsie M. Nolte, Annie M. Joubert, Roy Lakier, Maryke Etsebeth, Jolene M. Helena, Marcel Verwey, Laurence Lafanechere, Anne E. Theron

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Treatment regimens for breast- and lung cancers may include both radiation- and chemotherapy. Ideally, a pharmaceutical agent which selectively sensitizes cancer cells to gamma (γ)-radiation would allow administration of lower doses of each modality, yielding synergistic anti-cancer benefits and lower metastasis occurrence, in addition to decreasing the side-effect profiles. A range of 2-methoxyestradiol (2-ME) analogues, namely 2-ethyl-3-O-sulphamoyl-estra-1,3,5 (10) 15-tetraene-3-ol-17one (ESE-15-one), 2-ethyl-3-O-sulphamoyl-estra-1,3,5(10),15-tetraen-17-ol (ESE-15-ol) and 2-ethyl-3-O-sulphamoyl-estra-1,3,5(10)16-tetraene (ESE-16) were in silico-designed by our laboratory, with the aim of improving the parent compound’s bioavailability in vivo. The main effect of these compounds is the disruption of microtubule dynamics with a resultant mitotic accumulation and induction of programmed cell death in various cancer cell lines. This in vitro study aimed to determine the cellular responses involved in the radiation sensitization effects of these analogues at low doses in breast- and lung cancer cell lines. The oestrogen receptor positive MCF-7-, oestrogen receptor negative MDA-MB-231- and triple negative BT-20 breast cancer cell lines as well as the A549 lung cancer cell line were used. The minimal compound- and radiation doses able to induce apoptosis were determined using annexin-V and cell cycle progression markers. These doses (cell line dependent) were used to pre-sensitize the cancer cells 24 hours prior to 6 gray (Gy) radiation. Experiments were conducted on samples exposed to the individual- as well as the combination treatment conditions in order to determine whether the combination treatment yielded an additive cell death response. Morphological studies included light-, fluorescence- and transmission electron microscopy. Apoptosis induction was determined by flow cytometry employing annexin V, cell cycle analysis, B-cell lymphoma 2 (Bcl-2) signalling, as well as reactive oxygen species (ROS) production. Clonogenic studies were performed by allowing colony formation for 10 days post radiation. Deoxyribonucleic acid (DNA) damage was quantified via γ-H2AX foci and micronuclei quantification. Amplification of the p53 signalling pathway was determined by western blot. Results indicated that exposing breast- and lung cancer cells to nanomolar concentrations of these analogues 24 hours prior to γ-radiation induced more cell death than the compound- and radiation treatments alone. Hypercondensed chromatin, decreased cell density, a damaged cytoskeleton and an increase in apoptotic body formation were observed in cells exposed to the combination treatment condition. An increased number of cells present in the sub-G1 phase as well as increased annexin-V staining, elevation of ROS formation and decreased Bcl-2 signalling confirmed the additive effect of the combination treatment. In addition, colony formation decreased significantly. p53 signalling pathways were significantly amplified in cells exposed to the analogues 24 hours prior to radiation, as was the amount of DNA damage. In conclusion, our results indicated that pre-treatment of breast- and lung cancer cells with low doses of 2-ME analogues sensitized breast- and lung cancer cells to γ-radiation and induced apoptosis more so than the individual treatments alone. Future studies will focus on the effect of the combination treatment on non-malignant cellular counterparts.

Keywords: cancer, microtubule dynamics, radiation therapy, radiosensitization

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Authors: Sergei Aleinik, Yuri Matveev

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In this paper a novel method for the detection of clipping in speech signals is described. It is shown that the new method has better performance than known clipping detection methods, is easy to implement, and is robust to changes in signal amplitude, size of data, etc. Statistical simulation results are presented.

Keywords: clipping, clipped signal, speech signal processing, digital signal processing

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Authors: N. Hachemi, A. Nouani, A. Benchabane

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The influence of cultivation factors such as content of ammonium sulfate, glucose and water in the culture medium and particle size of dry orange waste, on their bioconversion for pectinase production was studied using complete factorial design. a polygalacturonase (PG) was isolated using ion exchange chromatography under gradient elution 0-0,5 m/l NaCl (column equilibrate with acetate buffer pH 4,5), subsequently by sephadex G75 column chromatography was applied and the molecular weight was obtained about 51,28 KDa . Purified PG enzyme exhibits a pH and temperature optima of activity at 5 and 35°C respectively. Treatment of apple juice by purified enzyme extract yielded a clear juice, which was competitive with juice yielded by pure Sigma Aldrich Aspergillus niger enzyme.

Keywords: bioconversion, orange wastes, optimization, pectinase

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Authors: Daria N. Podvigina, Tatiana V. Chernigovskaya

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We have studied the temporal characteristics of bistable perception of the stimuli of two types: one involves alterations in a perceived depth and another one has an ambiguous content. We used the Necker lattice and lines of shadowed circles ambiguously perceived either as spheres or holes as stimuli of the first type. The Winson figure (the Eskimo/Indian picture) was a stimulus of the second type. We have analyzed how often the reversals occurred (reversal rate) and for how long each of the two interpretations, or percepts, was observed during one presentation (stability durations). For all three ambiguous images the reversal rate and the stability durations had similar values, which provide another evidence for a significant role of top-down processes in multistable perception.

Keywords: multistable perception, perceived depth, reversal rate, top-down processes

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Authors: Jianliang Xu, Zhenghua Dai, Zhongjie Shen, Haifeng Liu, Fuchen Wang

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In an entrained flow gasifier, the combustible components are converted into the gas phase, and the mineral content is converted into ash. Most of the ash particles or droplets are deposited on the refractory or membrane wall and form a slag layer that flows down to the quenching system. The captured particle reaction process and slag flow and phase transformation play an important role in gasifier performance and safe and stable operation. The reaction characteristic of captured char particles on the molten slag had been studied by applied a high-temperature stage microscope. The gasification process of captured chars with CO2 on the slag surface was observed and recorded, compared to the original char gasification. The particle size evolution, heat transfer process are discussed, and the gasification reaction index of the capture char particle are modeled. Molten slag layer promoted the char reactivity from the analysis of reaction index, Coupled with heat transfer analysis, shrinking particle model (SPM) was applied and modified to predict the gasification time at carbon conversion of 0.9, and results showed an agreement with the experimental data. A comprehensive model with gas-particle-slag flow and reaction models was used to model the different industry gasifier. The carbon conversion information in the spatial space and slag layer surface are investigated. The slag flow characteristic, such as slag velocity, molten slag thickness, slag temperature distribution on the membrane wall and refractory brick are discussed.

Keywords: char, slag, numerical simulation, gasification, wall reaction, membrane wall

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Authors: Yosra M. Badiei, Evelyn Ortiz, Marisa Portenti, David Szalda

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Water-oxidation half-reaction is a critical reaction that can be driven by a sustainable energy source (e.g., solar or wind) and be coupled with a chemical fuel making reaction which stores the released electrons and protons from water (e.g., H₂ or methanol). The use of molecular water-oxidation catalysts (WOC) allow the rationale design of redox active metal centers and provides a better understanding of their structure-activity-relationship. Herein, the structure of a Ru(III) complex bearing a doubly deprotonated N,N'-bis(aryl)pyridine-2,6-dicarboxamide ligand which contains a water molecule in its primary coordination sphere was elucidated by single-crystal X-ray diffraction. Further spectroscopic experimental data and pH-dependent electrochemical studies reveal its water-oxidation reactivity. Emphasis on mechanistic details for O₂ formation of this complex will be addressed.

Keywords: water-oxidation, catalysis, ruthenium, artificial photosynthesis

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Authors: Chun-Wei Huang, Jyh-Cherng Gu, Ming-Ta Yang

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Non-synchronous breakage or line failure in power systems with light or no loads can lead to core saturation in transformers or potential transformers. This can cause component and capacitance matching resulting in the formation of resonant circuits, which trigger ferroresonance. This study employed a wavelet transform for the detection of ferroresonance. Simulation results demonstrate the efficacy of the proposed method.

Keywords: ferroresonance, wavelet transform, intelligent electronic device, transformer

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Authors: S. Vivek, Sharad Sharan, R. Arvind, D. V. Praveen, J. Vigneshwar, S. Ajith, V. R. Sanal Kumar

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In this paper numerical studies have been carried out to examine the starting transient flow features of high-performance solid propellant rocket motors with different port geometries but with same propellant loading density. Numerical computations have been carried out using a 3D SST k-ω turbulence model. This code solves standard k-omega turbulence equations with shear flow corrections using a coupled second order implicit unsteady formulation. In the numerical study, a fully implicit finite volume scheme of the compressible, Reynolds-Averaged, Navier-Stokes equations are employed. We have observed from the numerical results that in solid rocket motors with highly loaded propellants having divergent port geometry the hot igniter gases can create pre-ignition thrust oscillations due to flow unsteadiness and recirculation. Under these conditions the convective flux to the surface of the propellant will be enhanced, which will create reattachment point far downstream of the transition region and it will create a situation for secondary ignition and formation of multiple-flame fronts. As a result the effective time required for the complete burning surface area to be ignited comes down drastically giving rise to a high pressurization rate (dp/dt) in the second phase of starting transient. This in effect could lead to starting thrust oscillations and eventually a hard start of the solid rocket motor. We have also observed that the igniter temperature fluctuations will be diminished rapidly and will reach the steady state value faster in the case of solid propellant rocket motors with convergent port than the divergent port irrespective of the igniter total pressure. We have concluded that the thrust oscillations and unexpected thrust spike often observed in solid rockets with non-uniform ports are presumably contributed due to the joint effects of the geometry dependent driving forces, transient burning and the chamber gas dynamics forces. We also concluded that the prudent selection of the port geometry, without altering the propellant loading density, for damping the total temperature fluctuations within the motor is a meaningful objective for the suppression and control of instability and/or pressure/thrust oscillations often observed in solid propellant rocket motors with non-uniform port geometry.

Keywords: ignition transient, solid rockets, starting transient, thrust transient

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Authors: Roger WUMBA

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The objective of this study was to determine the prevalence of intestinal parasites, with special emphasis on microsporidia and Cryptosporidium, as well as their association with human immunodeficiency virus (HIV) symptoms, risk factors, and other digestive parasites. We also wish to determine the molecular biology definitions of the species and genotypes of microsporidia and Cryptosporidium in HIV patients. In this cross-sectional study, carried out in Kinshasa, Democratic Republic of the Congo, stool samples were collected from 242 HIV patients (87 men and 155 women) with referred symptoms and risk factors for opportunistic intestinal parasites. The analysis of feces specimen were performed using Ziehl–Neelsen stainings, real-time polymerase chain reaction (PCR), immunofluorescence indirect monoclonal antibody, nested PCR-restriction fragment length polymorphism, and PCR amplification and sequencing. Odds ratio (OR) and 95% confidence intervals were used to quantify the risk. Of the 242 HIV patients, 7.8%, 0.4%, 5.4%, 0.4%, 2%, 10.6%, and 2.8% had Enterocytozoon bieneusi, Encephalitozoon intestinalis, Cryptosporidium spp., Isospora belli, pathogenic intestinal protozoa, nonpathogenic intestinal protozoa, and helminths, respectively. We found five genotypes of E. bieneusi: two older, NIA1 and D, and three new, KIN1, KIN2, and KIN3. Only 0.4% and 1.6% had Cryptosporidium parvum and Cryptosporidium hominis, respectively. Of the patients, 36.4%, 34.3%, 31%, and 39% had asthenia, diarrhea, a CD4 count of ,100 cells/mm³, and no antiretroviral therapy (ART), respectively. The majority of those with opportunistic intestinal parasites and C. hominis, and all with C. parvum and new E. bieneusi genotypes, had diarrhea, low CD4+ counts of ,100 cells/mm³, and no ART. There was a significant association between Entamoeba coli, Kaposi sarcoma, herpes zoster, chronic diarrhea, and asthenia, and the presence of 28 cases with opportunistic intestinal parasites. Rural areas, public toilets, and exposure to farm pigs were the univariate risk factors present in the 28 cases with opportunistic intestinal parasites. In logistic regression analysis, a CD4 count of ,100 cells/mm³ (OR = 4.60; 95% CI 1.70–12.20; P = 0.002), no ART (OR = 5.00; 95% CI 1.90–13.20; P , 0.001), and exposure to surface water (OR = 2.90; 95% CI 1.01–8.40; P = 0.048) were identified as the significant and independent determinants for the presence of opportunistic intestinal parasites. E. bieneusi and Cryptosporidium are becoming more prevalent in Kinshasa, Congo. Based on the findings, we recommend epidemiology surveillance and prevention by means of hygiene, the emphasis of sensitive PCR methods, and treating opportunistic intestinal parasites that may be acquired through fecal–oral transmission, surface water, normal immunity, rural area-based person–person and animal–human nfection, and transmission of HIV. Therapy, including ART and treatment with fumagillin, is needed.

Keywords: diarrhea, enterocytozoon bieneusi, cryptosporidium hominis, cryptosporidium parvum, risk factors, africans

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Authors: Caroline Mendes, Mary McNamara, Orla Howe

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For chemotherapy, a drug delivery system should be able to specifically target cancer cells and deliver the therapeutic dose without affecting normal cells. Folate receptors (FR) can be considered key targets since they are commonly over-expressed in cancer cells and they are the molecular marker used in this study. Here, cyclodextrin (CD) has being studied as a vehicle for delivering the chemotherapeutic drug, methotrexate (MTX). CDs have the ability to form inclusion complexes, in which molecules of suitable dimensions are included within the CD cavity. In this study, β-CD has been modified using folic acid so as to specifically target the FR molecular marker. Thus, the system studied here for drug delivery consists of β-CD, folic acid and MTX (CDEnFA:MTX). Cellular uptake of folic acid is mediated with high affinity by folate receptors while the cellular uptake of antifolates, such as MTX, is mediated with high affinity by the reduced folate carriers (RFCs). This study addresses the gene (mRNA) and protein expression levels of FRs and RFCs in the cancer cell lines CaCo-2, SKOV-3, HeLa, MCF-7, A549 and the normal cell line BEAS-2B, quantified by real-time polymerase chain reaction (real-time PCR) and flow cytometry, respectively. From that, four cell lines with different levels of FRs, were chosen for cytotoxicity assays of MTX and CDEnFA:MTX using the MTT assay. Real-time PCR and flow cytometry data demonstrated that all cell lines ubiquitously express moderate levels of RFC. These experiments have also shown that levels of FR protein in CaCo-2 cells are high, while levels in SKOV-3, HeLa and MCF-7 cells are moderate. A549 and BEAS-2B cells express low levels of FR protein. FRs are highly expressed in all the cancer cell lines analysed when compared to the normal cell line BEAS-2B. The cell lines CaCo-2, MCF-7, A549 and BEAS-2B were used in the cell viability assays. 48 hours treatment with the free drug and the complex resulted in IC50 values of 93.9 µM ± 9.2 and 56.0 µM ± 4.0 for CaCo-2 for free MTX and CDEnFA:MTX respectively, 118.2 µM ± 10.8 and 97.8 µM ± 12.3 for MCF-7, 36.4 µM ± 6.9 and 75.0 µM ± 8.5 for A549 and 132.6 µM ± 12.1 and 288.1 µM ± 16.3 for BEAS-2B. These results demonstrate that MTX is more toxic towards cell lines expressing low levels of FR, such as the BEAS-2B. More importantly, these results demonstrate that the inclusion complex CDEnFA:MTX showed greater cytotoxicity than the free drug towards the high FR expressing CaCo-2 cells, indicating that it has potential to target this receptor, enhancing the specificity and the efficiency of the drug.

Keywords: cyclodextrins, cancer treatment, drug delivery, folate receptors, reduced folate carriers

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Authors: Sanju Vaidya, Aihua Li

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Vulnerability measures and topological indices are crucial in solving various problems such as the stability of the communication networks and development of mathematical models for chemical compounds. In 1947, Harry Wiener introduced a topological index related to molecular branching. Now there are more than 100 topological indices for graphs. For example, Hosoya polynomials (also called Wiener polynomials) were introduced to derive formulas for certain vulnerability measures and topological indices for various graphs. In this paper, we will find a relation between the Hosoya polynomials of any graph and its Mycielskian graph. Additionally, using this we will compute vulnerability measures, closeness and betweenness centrality, and extended Wiener indices. It is fascinating to see how Hosoya polynomials are useful in the two diverse fields, cybersecurity and chemistry.

Keywords: hosoya polynomial, mycielskian graph, graph vulnerability measure, topological index

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Authors: Durata Haciu, Berti Manisa, Ozgur Birer

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ZnO nanoparticles have been synthesized by ultrasonic irradiation from simple linear alcohols and water/ethanolic mixtures, at 50 oC. By changing the composition of the solvent, the shape could be altered. While no product was obtained from methanolic solutions, in ethanol, sheet like lamellar structures prevail.n-propanol and n-butanol resulted in needle like structures. The morphology of ZnO could be thus tailored in a simple way, by varying the solvent, under ultrasonic irradiation, in a relatively less time consuming method. Variation of the morphology and size of Zn also provides a means for modulating the band-gap. Although the chemical effects of ultrasound do not come from direct interaction with molecular species, the high energy derived from acoustic cavitation creates a unique interaction of energy and matter with great potential for synthesis.

Keywords: ultrasound, ZnO, linear alcohols, morphology

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Authors: Abhishek Kumar, Mohamed Awadein, Georg Gramse, Luyang Song, He Sun, Wolfgang Schofberger, Stefan Müllegger

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Electron transfer is a crucial part of chemical reactions which drive everyday processes. With the help of an electro-chemical radio frequency scanning tunneling microscopy (EC-RF-STM) setup, we are observing single electron mediated oxidation-reduction processes in molecules like ferrocene and transition metal corroles. Combining the techniques of scanning microwave microscopy and cyclic voltammetry allows us to monitor such processes with attoampere sensitivity. A systematic study of such phenomena would be critical to understanding the nano-scale behavior of catalysts, molecular sensors, and batteries relevant to the development of novel material and energy applications.

Keywords: radiofrequency, STM, cyclic voltammetry, ferrocene

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Authors: Gonzalo García-Reyes

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Conformastat spherically symmetric exact solutions of Einstein's field equations representing matter distributions made of fluid both perfect and anisotropic from given solutions of Poisson's equation of Newtonian gravity are investigated. The approach is used in the construction of new relativistic models of thick spherical shells and three-component models of galaxies (bulge, disk, and dark matter halo), writing, in this case, the metric in cylindrical coordinates. In addition, the circular motion of test particles (rotation curves) along geodesics on the equatorial plane of matter configurations and the stability of the orbits against radial perturbations are studied. The models constructed satisfy all the energy conditions.

Keywords: general relativity, exact solutions, spherical symmetry, galaxy, kinematics and dynamics, dark matter

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Authors: A. Salemi Golezania, A. Sharifi Fateha

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In this study a nano-composite catalyst was synthesized by incorporation of chromium into the framework of MCM-41 as a base catalyst. Mesoporous silica molecular sieves MCM-41 were synthesized under Hydrothermal Continues pH Adjusting Path Way. Then, MCM-41 was impregnated by chromium nitrate aqueous solution for several times under water aspiration. Raw powder was cured by heat treatment in vacuum furnace at 500°C. Phase formation, morphology and gas absorption properties of resulted materials were characterized by XRD, TEM and BET analysis, respectively. The results showed that high quality hexagonal meso structure as a matrix and Cr as a second phase has been formed with a narrow size pore diameter distribution and high surface area in Cr/MCM-41 nano-composite structure. The specific surface and total volume of porosity of the synthesized nanocomposite are obtained 931m^2/gr and 1.12 cm^3/gr, respectively.

Keywords: nano-catalyst, MCM-41, Cr/MCM-41, Marine Science and Engineering

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Authors: C. Malça, N. Alves, A. Mateus

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This work was one of the tasks of the Manufacturing2Client project, whose objective was to develop a frontal deflector to be commercialized in the automotive industry, using new project and manufacturing methods. In this task, in particular, it was proposed to develop the ability to predict computationally the aerodynamic influence of flow in vehicles, in an effort to reduce fuel consumption in vehicles from class 3 to 8. With this aim, two deflector models were developed and their aerodynamic performance analyzed. The aerodynamic study was done using the Computational Fluid Dynamics (CFD) software Ansys CFX and allowed the calculation of the drag coefficient caused by the vehicle motion for the different configurations considered. Moreover, the reduction of diesel consumption and carbon dioxide (CO2) emissions associated with the optimized deflector geometry could be assessed.

Keywords: erodynamic analysis, CFD, CO2 emissions, drag coefficient, frontal deflector, fuel consumption

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Authors: Mohammad Karimi Moridani, Mohammad Abdi Zadeh, Zahra Shahiazar Mazraeh

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In recent years, the use of intelligent systems in biomedical engineering has increased dramatically, especially in the diagnosis of various diseases. Also, due to the relatively simple recording of the electrocardiogram signal (ECG), this signal is a good tool to show the function of the heart and diseases associated with it. The aim of this paper is to design an intelligent system for automatically detecting a normal electrocardiogram signal from abnormal one. Using this diagnostic system, it is possible to identify a person's heart condition in a very short time and with high accuracy. The data used in this article are from the Physionet database, available in 2016 for use by researchers to provide the best method for detecting normal signals from abnormalities. Data is of both genders and the data recording time varies between several seconds to several minutes. All data is also labeled normal or abnormal. Due to the low positional accuracy and ECG signal time limit and the similarity of the signal in some diseases with the normal signal, the heart rate variability (HRV) signal was used. Measuring and analyzing the heart rate variability with time to evaluate the activity of the heart and differentiating different types of heart failure from one another is of interest to the experts. In the preprocessing stage, after noise cancelation by the adaptive Kalman filter and extracting the R wave by the Pan and Tampkinz algorithm, R-R intervals were extracted and the HRV signal was generated. In the process of processing this paper, a new idea was presented that, in addition to using the statistical characteristics of the signal to create a return map and extraction of nonlinear characteristics of the HRV signal due to the nonlinear nature of the signal. Finally, the artificial neural networks widely used in the field of ECG signal processing as well as distinctive features were used to classify the normal signals from abnormal ones. To evaluate the efficiency of proposed classifiers in this paper, the area under curve ROC was used. The results of the simulation in the MATLAB environment showed that the AUC of the MLP and SVM neural network was 0.893 and 0.947, respectively. As well as, the results of the proposed algorithm in this paper indicated that the more use of nonlinear characteristics in normal signal classification of the patient showed better performance. Today, research is aimed at quantitatively analyzing the linear and non-linear or descriptive and random nature of the heart rate variability signal, because it has been shown that the amount of these properties can be used to indicate the health status of the individual's heart. The study of nonlinear behavior and dynamics of the heart's neural control system in the short and long-term provides new information on how the cardiovascular system functions, and has led to the development of research in this field. Given that the ECG signal contains important information and is one of the common tools used by physicians to diagnose heart disease, but due to the limited accuracy of time and the fact that some information about this signal is hidden from the viewpoint of physicians, the design of the intelligent system proposed in this paper can help physicians with greater speed and accuracy in the diagnosis of normal and patient individuals and can be used as a complementary system in the treatment centers.

Keywords: neart rate variability, signal processing, linear and non-linear features, classification methods, ROC Curve

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Authors: Rafat Alshorman, Fadi Awawdeh

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By employing a simplified bilinear method, a class of generalized fifth-order KdV (gfKdV) equations which arise in nonlinear lattice, plasma physics and ocean dynamics are investigated. With the aid of symbolic computation, both solitary wave solutions and multiple-soliton solutions are obtained. These new exact solutions will extend previous results and help us explain the properties of nonlinear solitary waves in many physical models in shallow water. Parametric analysis is carried out in order to illustrate that the soliton amplitude, width and velocity are affected by the coefficient parameters in the equation.

Keywords: multiple soliton solutions, fifth-order evolution equations, Cole-Hopf transformation, Hirota bilinear method

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Authors: Hafiz Md. Hasan Babu, Khandaker Mohammad Mohi Uddin, Nitish Biswas, Sarreha Tasmin Rikta, Nuzmul Hossain Nahid

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Nanomedicine and bioengineering use biological systems that can perform computing operations. In a biocomputational circuit, different types of biomolecules and DNA (Deoxyribose Nucleic Acid) are used as active components. DNA computing has the capability of performing parallel processing and a large storage capacity that makes it diverse from other computing systems. In most processors, the multiplier is treated as a core hardware block, and multiplication is one of the time-consuming and lengthy tasks. In this paper, cost-effective DNA multipliers are designed using algorithms of molecular DNA operations with respect to conventional ones. The speed and storage capacity of a DNA multiplier are also much higher than a traditional silicon-based multiplier.

Keywords: biological systems, DNA multiplier, large storage, parallel processing

Procedia PDF Downloads 189

Authors: D. Serero, L. Couton, J. D. Parisse, R. Leroy

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In urban planning, an increasing number of cities require wind analysis to verify comfort of public spaces and around buildings. These studies are made using computer fluid dynamic simulation (CFD). However, this technique is often based on wind information taken from meteorological stations located at several kilometers of the spot of analysis. The approximated input data on project surroundings produces unprecise results for this type of analysis. They can only be used to get general behavior of wind in a zone but not to evaluate precise wind speed. This paper presents another approach to this problem, based on collecting wind data and generating an urban wind cartography using connected ultrasound anemometers. They are wireless devices that send immediate data on wind to a remote server. Assembled in array, these devices generate geo-localized data on wind such as speed, temperature, pressure and allow us to compare wind behavior on a specific site or building. These Netatmo-type anemometers communicate by wifi with central equipment, which shares data acquired by a wide variety of devices such as wind speed, indoor and outdoor temperature, rainfall, and sunshine. Beside its precision, this method extracts geo-localized data on any type of site that can be feedback looped in the architectural design of a building or a public place. Furthermore, this method allows a precise calibration of a virtual wind tunnel using numerical aeraulic simulations (like STAR CCM + software) and then to develop the complete volumetric model of wind behavior over a roof area or an entire city block. The paper showcases connected ultrasonic anemometers, which were implanted for an 18 months survey on four study sites in the Grand Paris region. This case study focuses on Paris as an urban environment with multiple historical layers whose diversity of typology and buildings allows considering different ways of capturing wind energy. The objective of this approach is to categorize the different types of wind in urban areas. This, particularly the identification of the minimum and maximum wind spectrum, helps define the choice and performance of wind energy capturing devices that could be implanted there. The localization on the roof of a building, the type of wind, the altimetry of the device in relation to the levels of the roofs, the potential nuisances generated. The method allows identifying the characteristics of wind turbines in order to maximize their performance in an urban site with turbulent wind.

Keywords: computer fluid dynamic simulation in urban environment, wind energy harvesting devices, net-zero energy building, urban wind behavior simulation, advanced building skin design methodology

Procedia PDF Downloads 83

Authors: Hsiang-Chun Lai, Hsien-Yin Liao, Yi-Wen Lin

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Migraine is a primary headache disorder which presented as recurrent and moderate to severe headaches and affects nearly fifteen percent of people’s daily life. In East Asia, acupuncture is a common treatment for migraine prevention. Acupuncture can modulate migraine through both peripheral and central mechanism and decrease the allodynia process. Molecular pathway suggests that acupuncture relief migraine by regulating neurotransmitters/neuromodulators. This process was also proven by neural imaging. Acupuncture decrease the headache frequency and intensity compared to routine care. We also review the most common chosen acupoints to treat migraine and its treatment protocol. As a result, we suggested that acupuncture can serve as an option to migraine treatment and prevention. However, more studies are needed to establish the mechanism and therapeutic roles of acupuncture in treating migraine.

Keywords: acupuncture, allodynia, headache, migraine

Procedia PDF Downloads 248