Search results for: mathematical physics

Authors: Vladimir Hovhannisyan, Chen Yuan Dong

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Recently nanoparticles (NPs) have been introduced in biomedicine as effective agents for cancer-targeted drug delivery and noninvasive tissue imaging. The most important requirements to these agents are their non-toxicity, biocompatibility and stability. In view of these criteria, the zeolite (ZL) nanoparticles (NPs) may be considered as perfect candidates for biomedical applications. ZLs are crystalline aluminosilicates consisting of oxygen-sharing SiO4 and AlO4 tetrahedral groups united by common vertices in three-dimensional framework and containing pores with diameters from 0.3 to 1.2 nm. Generally, the behavior and physical properties of ZLs are studied by SEM, X-ray spectroscopy, and AFM, whereas optical spectroscopic and microscopic approaches are not effective enough, because of strong scattering in common ZL bulk materials and powders. The light scattering can be reduced by using of ZL NPs. ZL NPs have large external surface area, high dispersibility in both aqueous and organic solutions, high photo- and thermal stability, and exceptional ability to adsorb various molecules and atoms in their nanopores. In this report, using multiphoton microscopy and nonlinear spectroscopy, we investigate nonlinear optical properties of clinoptilolite type of ZL micro- and nanoparticles with average diameters of 2200 nm and 240 nm, correspondingly. Multiphoton imaging is achieved using a laser scanning microscope system (LSM 510 META, Zeiss, Germany) coupled to a femtosecond titanium:sapphire laser (repetition rate- 80 MHz, pulse duration-120 fs, radiation wavelength- 720-820 nm) (Tsunami, Spectra-Physics, CA). Two Zeiss, Plan-Neofluar objectives (air immersion 20×∕NA 0.5 and water immersion 40×∕NA 1.2) are used for imaging. For the detection of the nonlinear response, we use two detection channels with 380-400 nm and 435-700 nm spectral bandwidths. We demonstrate that ZL micro- and nanoparticles can produce nonlinear optical response under the near-infrared femtosecond laser excitation. The interaction of hypericine, chlorin e6 and other dyes with ZL NPs and their photodynamic activity is investigated. Particularly, multiphoton imaging shows that individual ZL NPs particles adsorb Zn-tetraporphyrin molecules, but do not adsorb fluorescein molecules. In addition, nonlinear spectral properties of ZL NPs in native biotissues are studied. Nonlinear microscopy and spectroscopy may open new perspectives in the research and application of ZL NP in biomedicine, and the results may help to introduce novel approaches into the clinical environment.

Keywords: multiphoton microscopy, nanoparticles, nonlinear optics, zeolite

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Authors: Jithin S. Kumar, Ramesh Kannan Kandasami

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Geomaterials are generally porous in nature due to the presence of discrete particles and interconnected voids. The porosity present in these geomaterials play a critical role in many engineering applications such as CO2 sequestration, well bore strengthening, enhanced oil and hydrocarbon recovery, hydraulic fracturing, and subsurface waste storage. These applications involves solid-fluid interactions, which govern the changes in the porosity which in turn affect the permeability and stiffness of the medium. Injecting fluid into the geomaterials results in permeation which exhibits small or negligible deformation of the soil skeleton followed by cavity expansion/ fingering/ fracturing (different forms of instabilities) due to the large deformation especially when the flow rate is greater than the ability of the medium to permeate the fluid. The complexity of this problem increases as the geomaterial behaves like a solid and fluid under certain conditions. Thus it is important to understand this multiphysics problem where in addition to the permeation, the elastic-plastic deformation of the soil skeleton plays a vital role during fluid injection. The phenomenon of permeation and cavity expansion in porous medium has been studied independently through extensive experimental and analytical/ numerical models. The analytical models generally use Darcy's/ diffusion equations to capture the fluid flow during permeation while elastic-plastic (Mohr-Coulomb and Modified Cam-Clay) models were used to predict the solid deformations. Hitherto, the research generally focused on modelling cavity expansion without considering the effect of injected fluid coming into the medium. Very few studies have considered the effect of injected fluid on the deformation of soil skeleton. However, the porosity changes during the fluid injection and coupled elastic-plastic deformation are not clearly understood. In this study, the phenomenon of permeation and instabilities such as cavity and finger/ fracture formation will be quantified extensively by performing experiments using a novel experimental setup in addition to utilizing image processing techniques. This experimental study will describe the fluid flow and soil deformation characteristics under different boundary conditions. Further, a well refined coupled semi-analytical model will be developed to capture the physics involved in quantifying the deformation behaviour of geomaterial during fluid injection.

Keywords: solid-fluid interaction, permeation, poroelasticity, plasticity, continuum model

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Authors: F. A. Hassona, M. M. Abu-Heleika, M. A. Hassan, A. E. Sidhom

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Application of electrical measurements to evaluate engineering properties of soils has gained a wide, promising field of research in recent years. So, understanding of the relation between in-situ electrical resistivity of clay soil, and their mechanical and physical properties consider a promising field of research. This would assist in introducing a new technique for the determination of soil properties based on electrical resistivity. In this work soil physical and mechanical properties of clayey soil have been determined by experimental tests and correlated with the in-situ electrical resistivity. The research program was conducted through measuring fifteen vertical electrical sounding stations along with fifteen selected boreholes. These samples were analyzed and subjected to experimental tests such as physical tests namely bulk density, water content, specific gravity, and grain size distribution, and Attereberg limits tests. Mechanical test was also conducted such as direct shear test. The electrical resistivity data were interpreted and correlated with each one of the measured experimental parameters. Based on this study mathematical relations were extracted and discussed. These results exhibit an excellent match with the results reported in the literature. This study demonstrates the utility of the developed methodology for determining the mechanical properties of soils easily and rapidly depending on their electrical resistivity measurements.

Keywords: electrical resistivity, clayey soil, physical properties, shear properties

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Authors: S. V. Akulinichev, S. A. Chaushansky, V. I. Derzhiev

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High dose rate (HDR) brachytherapy is a method of contact radiotherapy, when a single sealed source with an activity of about 10 Ci is temporarily inserted in the tumor area. The isotopes Ir-192 and (much less) Co-60 are used as active material for such sources. The other type of brachytherapy, the low dose rate (LDR) brachytherapy, implies the insertion of many permanent sources (up to 200) of lower activity. The pulse dose rate (PDR) brachytherapy can be considered as a modification of HDR brachytherapy, when the single source is repeatedly introduced in the tumor region in a pulse regime during several hours. The PDR source activity is of the order of one Ci and the isotope Ir-192 is currently used for these sources. The PDR brachytherapy is well recommended for the treatment of several tumors since, according to oncologists, it combines the medical benefits of both HDR and LDR types of brachytherapy. One of the main problems for the PDR brachytherapy progress is the shielding of the treatment area since the longer stay of patients in a shielded canyon is not enough comfortable for them. The use of Yb-169 as an active source material is the way to resolve the shielding problem for PDR, as well as for HRD brachytherapy. The isotope Yb-169 has the average photon emission energy of 93 KeV and the half-life of 32 days. Compared to iridium and cobalt, this isotope has a significantly lower emission energy and therefore requires a much lighter shielding. Moreover, the absorption cross section of different materials has a strong Z-dependence in that photon energy range. For example, the dose distributions of iridium and ytterbium have a quite similar behavior in the water or in the body. But the heavier material as lead absorbs the ytterbium radiation much stronger than the iridium or cobalt radiation. For example, only 2 mm of lead layer is enough to reduce the ytterbium radiation by a couple of orders of magnitude but is not enough to protect from iridium radiation. We have created an original facility to produce the start stable isotope Yb-168 using the laser technology AVLIS. This facility allows to raise the Yb-168 concentration up to 50 % and consumes much less of electrical power than the alternative electromagnetic enrichment facilities. We also developed, in cooperation with the Institute of high pressure physics of RAS, a new technology for manufacturing high-density ceramic cores of ytterbium oxide. Ceramics density reaches the limit of the theoretical values: 9.1 g/cm3 for the cubic phase of ytterbium oxide and 10 g/cm3 for the monoclinic phase. Source cores from this ceramics have high mechanical characteristics and a glassy surface. The use of ceramics allows to increase the source activity with fixed external dimensions of sources.

Keywords: brachytherapy, high, pulse dose rates, radionuclides for therapy, ytterbium sources

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Authors: M.H. Keshek, M.N. Omar, A.H. Amer

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Eggplant (Solanum melongena L.) is considered one of the most important crops in summer season, and it is grown in most cultivated area in Egypt. Eggplant has a very limited shelf life for freshness and physiological changes occur after harvest. Nowadays, microwave drying offers an alternative way to drying agricultural products. microwave drying is not only faster but also requiring less energy consumption than conventional drying. The main objective of this research was to evaluate using the microwave oven in Eggplant drying, to determine the optimum drying time of higher drying efficiency and lower energy consumption. The eggplants slices, having a thickness of about 5, 10, 15, and 20 mm, with diameter 50±2 mm was dried using microwave oven (KOR-9G2B) using three different levels were 450, 630, and 810 Watt (50%, 70%, and 90% of 900 Watt). The results show that, the initial moisture content of the eggplant slices was around 93 % wet basis (13.28 g water/g dry matter). The results indicated that, the moisture transfer within the sample was more rapidly during higher microwave power heating (810 watt) and lower thickness (5 mm) of the eggplant slices. In addition, the results show that, the drying efficiency increases by increasing slices thickness at power levels 450, 630 and 810 Watt. The higher drying efficiency was 83.13% occurred when drying the eggplant slices 20 mm thickness in microwave oven at power 630 Watt. the higher total energy consumption per dry kilogram was 1.275 (kWh/ dry kg) occurred at used microwave 810 Watt for drying eggplant slices 5 mm thickness, and the lower total energy consumption per dry kilogram was 0.55 (kWh/ dry kg) occurred at used microwave 810 Watt for drying eggplant slices 20 mm thickness.

Keywords: microwave drying, eggplant, drying rate, drying efficiency, energy consumption

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Authors: Kuangyou B. Cheng

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Tennis is among the most popular sports worldwide. During ball-racket impact, substantial vibration transmitted to the hand/arm may be the cause of “tennis elbow”. Although it is common for athletes to attach a “vibration damper” to the spring-bed, the effect remains unclear. To avoid subjective factors and errors in data recording, the effect of damper attachment on racket handle end vibration was investigated with computer simulation. The tennis racket was modeled as a beam with free-free ends (similar to loosely holding the racket). Finite difference method with 40 segments was used to simulate ball-racket impact response. The effect of attaching a damper was modeled as having a segment with increased mass. It was found that the damper has the largest effect when installed at the spring-bed center. However, this is not a practical location due to interference with ball-racket impact. Vibration amplitude changed very slightly when the damper was near the top or bottom of the spring-bed. The damper works only slightly better at the bottom than at the top of the spring-bed. In addition, heavier dampers work better than lighter ones. These simulation results were comparable with experimental recordings in which the selection of damper locations was restricted by ball impact locations. It was concluded that mathematical model simulations were able to objectively investigate the effect of damper attachment on racket vibration. In addition, with very slight difference in grip end vibration amplitude when the damper was attached at the top or bottom of the spring-bed, whether the effect can really be felt by athletes is questionable.

Keywords: finite difference, impact, modeling, vibration amplitude

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Authors: Yasser Rammah, Wolf-Christian Mueller

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Nonlinear triad interactions in incompressible three-dimensional magnetohydrodynamic (3D-MHD) turbulence are studied by analyzing data from high-resolution direct numerical simulations of decaying isotropic (5123 grid points) and forced anisotropic (10242 x256 grid points) turbulence. An accurate numerical approach toward analyzing nonlinear turbulent energy transfer function and triad interactions is presented. It involves the direct numerical examination of every wavenumber triad that is associated with the nonlinear terms in the differential equations of MHD in the inertial range of turbulence. The technique allows us to compute the spectral energy transfer and energy fluxes, as well as the spectral locality property of energy transfer function. To this end, the geometrical shape of each underlying wavenumber triad that contributes to the statistical transfer density function is examined to infer the locality of the energy transfer. Results show that the total energy transfer is local via nonlocal triad interactions in decaying macroscopically isotropic MHD turbulence. In anisotropic MHD, turbulence subject to a strong mean magnetic field the nonlinear transfer is generally weaker and exhibits a moderate increase of nonlocality in both perpendicular and parallel directions compared to the isotropic case. These results support the recent mathematical findings, which also claim the locality of nonlinear energy transfer in MHD turbulence.

Keywords: magnetohydrodynamic (MHD) turbulence, transfer density function, locality function, direct numerical simulation (DNS)

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Authors: Andrey V. Malyshev, Anna B. Petrova, Anatoly P. Surzhikov

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The article presents the results of the influence of diamagnetic additives on the defects level of ferrite ceramics. For this purpose, we use a previously developed method based on the mathematical analysis of experimental temperature dependences of the initial permeability. A phenomenological expression for the description of such dependence was suggested and an interpretation of its main parameters was given. It was shown, that the main criterion of the integral defects level of ferrite ceramics is the relation of two parameters correlating with elastic stress value in a material. Model samples containing a controlled number of intergranular phase inclusions served to prove the validity of the proposed method, as well as to assess its sensitivity in comparison with the traditional XRD (X-ray diffraction) analysis. The broadening data of diffraction reflexes of model samples have served for such comparison. The defects level data obtained by the proposed method are in good agreement with the X-ray data. The method showed high sensitivity. Therefore, the legitimacy of the selection relationship β/α parameters of phenomenological expression as a characteristic of the elastic state of the ferrite ceramics confirmed. In addition, the obtained data can be used in the detection of non-magnetic phases and testing the optimal sintering production technology of soft magnetic ferrites.

Keywords: cure point, initial permeability, integral defects level, homogeneity

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Authors: W. Mughees, M. Alahmad

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Water is the most significant entity that controls local and global development. For the Gulf region, especially Saudi Arabia, with its limited potable water resources, the potential of the fresh water problem is highly considerable. In this research, the study involves the design and analysis of pinch-based water/wastewater networks. Multiple water/wastewater networks were developed using pinch analysis involving direct recycle/material recycle method. Property-integration technique was adopted to carry out direct recycle method. Particularly, a petroleum refinery was considered as a case study. In direct recycle methodology, minimum water discharge and minimum fresh water resource targets were estimated. Re-design (or retrofitting) of water allocation in the networks was undertaken. Chemical Oxygen Demand (COD) and hardness properties were taken as pollutants. This research was based on single and double contaminant approach for COD and hardness and the amount of fresh water was reduced from 340.0 m3/h to 149.0 m3/h (43.8%), 208.0 m3/h (61.18%) respectively. While regarding double contaminant approach, reduction in fresh water demand was 132.0 m3/h (38.8%). The required analysis was also carried out using mathematical programming technique. Operating software such as LINGO was used for these studies which have verified the graphical method results in a valuable and accurate way. Among the multiple water networks, the one possible water allocation network was developed based on mass exchange.

Keywords: minimization, water pinch, water management, pollution prevention

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Authors: Hiba Akrout, Khaoula Hidouri, Béchir Chaouachi, Romdhane Ben Slama

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A simple solar distiller has been constructed in order to desalt water via the solar distillation process. An experimental study has been conducted in June. The aim of this work is to study the effect of the distance between the cold condensing surface and the hot steam generation surface in order to optimize the geometric characteristics of a simple solar still. To do this, we have developed a mathematical model based on thermal and mass equations system. Subsequently, the equations system resolution has been made through a program developed on MATLAB software, which allowed us to evaluate the production of this system as a function of the distance separating the two surfaces. In addition, this model allowed us to determine the evolution of the humid air temperature inside the solar still as well as the humidity ratio profile all over the day. Simulations results show that the solar distiller production, as well as the humid air temperature, are proportional to the global solar radiation. It was also found that the air humidity ratio inside the solar still has a similar evolution of that of solar radiation. Moreover, the solar distiller average height augmentation, for constant water depth, induces the diminution of the production. However, increasing the water depth for a fixed average height of solar distiller reduces the production.

Keywords: distillation, solar energy, heat transfer, mass transfer, average height

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Authors: Xinhuang Wu, Yousef Sardahi

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A hybrid and optimal multi-loop control structure combining linear and nonlinear control algorithms are introduced in this paper to regulate the position of a quadcopter unmanned aerial vehicle (UAV) driven by four brushless DC motors. To this end, a nonlinear mathematical model of the UAV is derived and then linearized around one of its operating points. Using the nonlinear version of the model, a sliding mode control is used to derive the control laws of the motor thrust forces required to drive the UAV to a certain position. The linear model is used to design two controllers, XG-controller and YG-controller, responsible for calculating the required roll and pitch to maneuver the vehicle to the desired X and Y position. Three attitude controllers are designed to calculate the desired angular rates of rotors, assuming that the Euler angles are minimal. After that, a many-objective optimization problem involving 20 design parameters and ten objective functions is formulated and solved by HypE (Hypervolume estimation algorithm), one of the widely used many-objective optimization algorithms approaches. Both stability and performance constraints are imposed on the optimization problem. The optimization results in terms of Pareto sets and fronts are obtained and show that some of the design objectives are competing. That is, when one objective goes down, the other goes up. Also, Numerical simulations conducted on the nonlinear UAV model show that the proposed optimization method is quite effective.

Keywords: optimal control, many-objective optimization, sliding mode control, linear control, cascade controllers, UAV, drones

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Authors: Umadevi B., Dinesh P. A., Indira. R., Vinay C. V.

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A mathematical model is developed to study the simultaneous effects of particle drag and slip parameter on the velocity as well as rate of flow in an annular cross sectional region bounded by two eccentric cylinders. In physiological flows this phenomena can be observed in an eccentric catheterized artery with inner cylinder wall is impermeable and outer cylinder wall is permeable. Blood is a heterogeneous fluid having liquid phase consisting of plasma in which a solid phase of suspended cells and proteins. Arterial wall gets damaged due to aging and lipid molecules get deposited between damaged tissue cells. Blood flow increases towards the damaged tissues in the artery. In this investigation blood is modeled as two phase fluid as one is a fluid phase and the other is particulate phase. The velocity of the fluid phase and rate of flow are obtained by transforming eccentric annulus to concentric annulus with the conformal mapping. The formulated governing equations are analytically solved for the velocity and rate of flow. The numerical investigations are carried out by varying eccentricity parameter, slip parameter and drag parameter. Enhancement of slip parameter signifies loss of fluid then the velocity and rate of flow will be decreased. As particulate drag parameter increases then the velocity as well as rate flow decreases. Eccentricity facilitates transport of more fluid then the velocity and rate of flow increases.

Keywords: catheter, slip parameter, drag parameter, eccentricity

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Authors: Zohreh Khojasteh-Ghamari, Takashi Irohara

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One of the efficient ways in supply chain risk management is avoiding the interruption in Supply Chain (SC) before it occurs. Although the majority of the organizations focus on their first-tier suppliers to avoid risk in the SC, studies show that in only 60 percent of the disruption cases the reason is first tier suppliers. In the 40 percent of the SC disruptions, the reason is downstream SC, which is the second tier and lower. Due to the increasing complexity and interrelation of modern supply chains, the SC elements have become difficult to trace. Moreover, studies show that there is a vital need to better understand the integration of risk and visibility, especially in the context of multiple objectives. In this study, we propose a multi-objective programming model to avoid disruption in SC. The objective of this study is evaluating the effect of downstream SCV on managing supply chain risk. We propose a multi-objective mathematical programming model with the objective functions of minimizing the total cost and maximizing the downstream supply chain visibility (SCV). The decision variable is supplier selection. We assume there are several manufacturers and several candidate suppliers. For each manufacturer, our model proposes the best suppliers with the lowest cost and maximum visibility in downstream supply chain. We examine the applicability of the model by numerical examples. We also define several scenarios for datasets and observe the tendency. The results show that minimum visibility in downstream SC is needed to have a safe SC network.

Keywords: downstream supply chain, optimization, supply chain risk, supply chain visibility

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Authors: Gabriel Sitler, Yousef Sardahi, Asad Salem

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This paper presents an optimal and robust sliding mode controller (SMC) to regulate the position of the knee joint angle for patients suffering from knee injuries. The controller imitates the role of active orthoses that produce the joint torques required to overcome gravity and loading forces and regain natural human movements. To this end, a mathematical model of the shank, the lower part of the leg, is derived first and then used for the control system design and computer simulations. The design of the controller is carried out in optimal and multi-objective settings. Four objectives are considered: minimization of the control effort and tracking error; and maximization of the control signal smoothness and closed-loop system’s speed of response. Optimal solutions in terms of the Pareto set and its image, the Pareto front, are obtained. The results show that there are trade-offs among the design objectives and many optimal solutions from which the decision-maker can choose to implement. Also, computer simulations conducted at different points from the Pareto set and assuming knee squat movement demonstrate competing relationships among the design goals. In addition, the proposed control algorithm shows robustness in tracking a standard gait signal when accounting for uncertainty in the shank’s parameters.

Keywords: optimal control, multi-objective optimization, sliding mode control, wearable knee exoskeletons

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Authors: Murat Oral, Seda Bostancı, Sadık Ata, Kevser Dincer

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When evaluating the aesthetics of cities, an analysis of the urban form development depending on design properties with a variety of factors is performed together with a study of the effects of this appearance on human beings. Different methods are used while making an aesthetical evaluation related to a city. Entropy, in its preliminary meaning, is the mathematical representation of thermodynamic results. Measuring the entropy is related to the distribution of positional figures of a message or information from the probabilities standpoint. In this study, analysis of evaluation the urban skylines by the entropy approach was modelled with Rule-Based Mamdani-Type Fuzzy (RBMTF) modelling technique. Input-output parameters were described by RBMTF if-then rules. Numerical parameters of input and output variables were fuzzificated as linguistic variables: Very Very Low (L1), Very Low (L2), Low (L3), Negative Medium (L4), Medium (L5), Positive Medium (L6), High (L7), Very High (L8) and Very Very High (L9) linguistic classes. The comparison between application data and RBMTF is done by using absolute fraction of variance (R2). The actual values and RBMTF results indicated that RBMTF can be successfully used for the analysis of evaluation the urban skylines by the entropy approach. As a result, RBMTF model has shown satisfying relation with experimental results, which suggests an alternative method to evaluation of the urban skylines by the entropy approach.

Keywords: urban skylines, entropy, rule-based Mamdani type, fuzzy logic

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Authors: Maryam Haghi, Ivan Contreras, Nadia Bhuiyan

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Chemotherapy is one of the most popular and effective cancer treatments offered to patients in outpatient oncology centers. In such clinics, patients first consult with an oncologist and the oncologist may prescribe a chemotherapy treatment plan for the patient based on the blood test results and the examination of the health status. Then, when the plan is determined, a set of chemotherapy and consultation appointments should be scheduled for the patient. In this work, a comprehensive mathematical formulation for planning and scheduling different types of chemotherapy patients over a planning horizon considering blood test, consultation, pharmacy and treatment stages has been proposed. To be more realistic and to provide an applicable model, this study is focused on a case study related to a major outpatient cancer treatment clinic in Montreal, Canada. Comparing the results of the proposed model with the current practice of the clinic under study shows significant improvements regarding different performance measures. These major improvements in the patients’ schedules reveal that using optimization techniques in planning and scheduling of patients in such highly demanded cancer treatment clinics is an essential step to provide a good coordination between different involved stages which ultimately increases the efficiency of the entire system and promotes the staff and patients' satisfaction.

Keywords: chemotherapy patients scheduling, integer programming, integrated scheduling, staff balancing

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Authors: Strahinja Kovačević, Lidija Jevrić, Miloš Kuzmanović, Sanja Podunavac-Kuzmanović

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In this paper, various derivatives of benzimidazole have been evaluated against Gram-negative bacteria Escherichia coli. For all investigated compounds the minimum inhibitory concentration (MIC) was determined. Quantitative structure-activity relationships (QSAR) attempts to find consistent relationships between the variations in the values of molecular properties and the biological activity for a series of compounds so that these rules can be used to evaluate new chemical entities. The correlation between MIC and some absorption, distribution, metabolism and excretion (ADME) parameters was investigated, and the mathematical models for predicting the antibacterial activity of this class of compounds were developed. The quality of the multiple linear regression (MLR) models was validated by the leave-one-out (LOO) technique, as well as by the calculation of the statistical parameters for the developed models and the results are discussed on the basis of the statistical data. The results of this study indicate that ADME parameters have a significant effect on the antibacterial activity of this class of compounds. Principal component analysis (PCA) and agglomerative hierarchical clustering algorithms (HCA) confirmed that the investigated molecules can be classified into groups on the basis of the ADME parameters: Madin-Darby Canine Kidney cell permeability (MDCK), Plasma protein binding (PPB%), human intestinal absorption (HIA%) and human colon carcinoma cell permeability (Caco-2).

Keywords: benzimidazoles, QSAR, ADME, in silico

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Authors: Sanja O. Podunavac-Kuzmanović, Lidija R. Jevrić, Strahinja Z. Kovačević

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Benzimidazoles are a group of compounds with significant antibacterial, antifungal and anticancer activity. The studied compounds consist of the main benzimidazole structure with different combinations of substituens. This study is based on the two-dimensional and three-dimensional molecular modeling and calculation of molecular descriptors (physicochemical and lipophilicity descriptors) of structurally diverse benzimidazoles. Molecular modeling was carried out by using ChemBio3D Ultra version 14.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The obtained set of molecular descriptors was used in principal component analysis (PCA) of possible similarities and dissimilarities among the studied derivatives. After the molecular modeling, the quantitative structure-property relationship (QSPR) analysis was applied in order to get the mathematical models which can be used in prediction of pKb values of structurally similar benzimidazoles. The obtained models are based on statistically valid multiple linear regression (MLR) equations. The calculated cross-validation parameters indicate the high prediction ability of the established QSPR models. This study is financially supported by COST action CM1306 and the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina.

Keywords: benzimidazoles, chemometrics, molecular modeling, molecular descriptors, QSPR

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Authors: Ronal Muresano, Andrea Pagano

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Nowadays, the mathematical/statistical applications are developed with more complexity and accuracy. However, these precisions and complexities have brought as result that applications need more computational power in order to be executed faster. In this sense, the multicore environments are playing an important role to improve and to optimize the execution time of these applications. These environments allow us the inclusion of more parallelism inside the node. However, to take advantage of this parallelism is not an easy task, because we have to deal with some problems such as: cores communications, data locality, memory sizes (cache and RAM), synchronizations, data dependencies on the model, etc. These issues are becoming more important when we wish to improve the application’s performance and scalability. Hence, this paper describes an optimization method developed for Systemic Model of Banking Originated Losses (SYMBOL) tool developed by the European Commission, which is based on analyzing the application's weakness in order to exploit the advantages of the multicore. All these improvements are done in an automatic and transparent manner with the aim of improving the performance metrics of our tool. Finally, experimental evaluations show the effectiveness of our new optimized version, in which we have achieved a considerable improvement on the execution time. The time has been reduced around 96% for the best case tested, between the original serial version and the automatic parallel version.

Keywords: algorithm optimization, bank failures, OpenMP, parallel techniques, statistical tool

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Authors: Pujari Muruga, T. K. Radhakrishnan, N. Samsudeen

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Hydrogen is considered as the most important energy carrier and fuel of the future because of its high energy density and zero emission properties. Microbial Electrolysis Cell (MEC) is a new and promising approach for hydrogen production from organic matter, including wastewater and other renewable resources. By utilizing anode microorganism activity, MEC can produce hydrogen gas with smaller voltages (as low as 0.2 V) than those required for electrolytic hydrogen production ( ≥ 1.23 V). The hydrogen production processes of the MEC reactor are very nonlinear and highly complex because of the presence of microbial interactions and highly complex phenomena in the system. Increasing the hydrogen production rate and lowering the energy input are two important challenges of MEC technology. The mathematical model of the MEC is based on material balance with the integration of bioelectrochemical reactions. The main objective of the research is to produce biohydrogen by selecting the optimum current and controlling applied voltage to the MEC. Precise control is required for the MEC reactor, so that the amount of current required to produce hydrogen gas can be controlled according to the composition of the substrate in the reactor. Various simulation tests involving multiple set-point changes disturbance and noise rejection were performed to evaluate the performance using PID controller tuned with Ziegler Nichols settings. Simulation results shows that other good controller can provide better control effect on the MEC system, so that higher hydrogen production can be obtained.

Keywords: microbial electrolysis cell, hydrogen production, applied voltage, PID controller

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Authors: Sukhbaatar Dorj, Erdenebaatar Altangerel

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As alternative to existing e-government measuring models, here proposed a new customer centric, service oriented, simple approach for measuring countries e-Governments. If successfully implemented, built infrastructure will provide a single e-government index number for countries. Main schema is as follows. Country CIO or equal position government official, at the beginning of each year will provide to United Nations dedicated web site 4 numbers on behalf of own country: 1) Ratio of available online public services, to total number of public services, 2) Ratio of interagency inter ministry online public services to total number of available online public services, 3) Ratio of total number of citizen and business entities served online annually to total number of citizen and business entities served annually online and physically on those services, 4) Simple index for geographical spread of online served citizen and business entities. 4 numbers then combined into one index number by mathematical Average function. In addition to 4 numbers 5th number can be introduced as service quality indicator of online public services. If in ordering of countries index number is equal, 5th criteria will be used. Notice: This approach is for country’s current e-government achievement assessment, not for e-government readiness assessment.

Keywords: countries e-government index, e-government, infrastructure for measuring e-government, measuring e-government

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Authors: Ma Lanting, S. Eguilior, A. Hurtado, Juan F. Llamas Borrajo

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Horizontal hydraulic fracturing is a technology to increase natural gas flow and improve productivity in the low permeability formation. During this drilling operation tons of flowback and produced water which contains many organic compounds return to the surface with a potential risk of influencing the surrounding environment and human health. A mathematical model is urgently needed to represent organic compounds in water transportation process behavior and the concentration change with time throughout the hydraulic fracturing operation life cycle. A comprehensive model combined Organic Matter Transport Dynamic Model with Two-Compartment First-order Model Constant (TFRC) Model has been established to quantify the organic compounds concentration. This algorithm model is composed of two transportation parts based on time factor. For the fast part, the curve fitting technique is applied using flowback water data from the Marcellus shale gas site fracturing and the coefficients of determination (R2) from all analyzed compounds demonstrate a high experimental feasibility of this numerical model. Furthermore, along a decade of drilling the concentration ratio curves have been estimated by the slow part of this model. The result shows that the larger value of Koc in chemicals, the later maximum concentration in water will reach, as well as all the maximum concentrations percentage would reach up to 90% of initial concentration from shale formation within a long sufficient period.

Keywords: model, shale gas, concentration, organic compounds

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Authors: Berna Eren Tokgoz, Mahdi Safa, Seokyon Hwang

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Power distribution systems are essential and crucial infrastructures for the development and maintenance of a sustainable society. These systems are extremely vulnerable to various types of natural and man-made disasters. The assessment of resilience focuses on preparedness and mitigation actions under pre-disaster conditions. It also concentrates on response and recovery actions under post-disaster situations. The aim of this study is to present a methodology to assess the resilience of electric power distribution poles against wind-related events. The proposed methodology can improve the accuracy and rapidity of the evaluation of the conditions and the assessment of the resilience of poles. The methodology provides a metric for the evaluation of the resilience of poles under pre-disaster and post-disaster conditions. The metric was developed using mathematical expressions for physical forces that involve various variables, such as physical dimensions of the pole, the inclination of the pole, and wind speed. A three-dimensional imaging technology (photogrammetry) was used to determine the inclination of poles. Based on expert opinion, the proposed metric was used to define zones to visualize resilience. Visual representation of resilience is helpful for decision makers to prioritize their resources before and after experiencing a wind-related disaster. Multiple electric poles in the City of Beaumont, TX were used in a case study to evaluate the proposed methodology.  

Keywords: photogrammetry, power distribution systems, resilience metric, system resilience, wind-related disasters

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Authors: Pavel E. Mikriukov

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The demand for natural gas (NG) is increasing every year around the world, so it is necessary to produce and transport NG in large quantities. To solve this problem, liquefied natural gas (LNG) plants are used, using different equipment and different technologies to achieve the required LNG quality. To determine the best efficiency of the LNG liquefaction plant, it is necessary to analyze the equipment used in this process and identify other technological solutions for LNG production using more productive and energy-efficient equipment. Based on this, mathematical models of the technological process of the LNG plant were created, which are based on a two-circuit system of heat exchange equipment and a nitrogen isolated cycle for NG cooling. The final liquefaction of natural gas is performed on the construction of the basic principle of the Joule-Thompson effect. The pressure and temperature drop are considered on different types of equipment such as throttle valve, which was used in the basic scheme; turbo expander and supersonic separator, which act as new equipment, to be compared with the efficiency of the basic scheme of the unit. New configurations of LNG plants are suggested, which can be used in almost all LNG facilities. As a result of the analysis, it turned out that the turbo expander and the supersonic separator have comparatively equal potential in comparison with the baseline scheme execution on the throttle valve. A more rational method of selecting the technology and the equipment used for natural gas liquefaction can improve the efficiency of low-tonnage plants and reduce the cost of gas for own needs.

Keywords: gas liquefaction, gas, Joule-Thompson effect, LNG, low-tonnage LNG, supersonic separator, Throttle valve, turbo expander

Procedia PDF Downloads 86

Authors: Livy Febria Tedjamulia, Aas Nurasyiah, Ivana Josephin Purnama, Monika Diah Maharani Kusumastuti, Achmad Ridwan Ariyantoro

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Papua's candy is one of Indonesia’s indigenous consumption consisting of areca nut (Areca catechu), forest betel fruit (Piper aduncum), and CaCO3. This research aims to determine the concentration of tannins in areca nut, alkaloids in areca nut, flavonoids in forest betel fruit; detect their interaction and CaCO3; also toform a standardize consumption recommendation. The research methodwas includingDPPH assay for papua’s candy mixture, which resulted in IC50 value. Data analysis used is mathematical linear regression for each experiment. The test result of alkaloid is a Rf value of 0.773, while concentration of tannin and flavonoidare 0.603 mgGAE/g and 125.402 gQE/g, respectively. The IC50 value shows number of 3.0403, showing high antioxidant capacity.Other antioxidant assays were being studied using literature review, namely trolox and oxygen radical absorbance capacity, to figure out interaction among the bioactive compounds. It turned out that the interaction detected is antagonistic, which means the compound that is joined already has a stable molecular structure so that could reduce free radicals by donating hydrogen atoms. The recommendation consumptions given are 4 areca nuts, 5 forest betels, and 1 gram of lime betel. Therefore, papua's candy has its potential to be developed into functional food.

Keywords: antioxidant, bioactive compounds interaction, free radical, papua’s candy

Procedia PDF Downloads 167

Authors: Vishwas Goel, Kapil Surve, Somnath Basu

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In-situ alloying in steel during the electro-slag remelting (ESR) process has already been achieved by the addition of necessary ferroalloys into the electro-slag remelting mold. However, the use of commercially available ferroalloys during ESR processing is often found to be financially less favorable, in comparison with the conventional alloying techniques. However, a process of alloying steel with elements like chromium and manganese using the electro-slag remelting route is under development without any ferrochrome addition. The process utilizes in-situ reduction of refined mineral chromite (Cr₂O₃) and resultant enrichment of chromium in the steel ingot produced. It was established in course of this work that this process can become more advantageous over conventional alloying techniques, both economically and environmentally, for applications which inherently demand the use of the electro-slag remelting process, such as manufacturing of superalloys. A key advantage is the lower overall CO₂ footprint of this process relative to the conventional route of production, storage, and the addition of ferrochrome. In addition to experimentally validating the feasibility of the envisaged reactions, a mathematical model to simulate the reduction of chromium (III) oxide and transfer to chromium to the molten steel droplets was also developed as part of the current work. The developed model helps to correlate the amount of chromite input and the magnitude of chromium alloying that can be achieved through this process. Experiments are in progress to validate the predictions made by this model and to fine-tune its parameters.

Keywords: alloying element, chromite, electro-slag remelting, ferrochrome

Procedia PDF Downloads 183

Authors: Jannes Quer, Amir Niknejad, Marcus Weber

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Computational Drug Design is often based on Molecular Dynamics simulations of molecular systems. Molecular Dynamics can be used to simulate, e.g., the binding and unbinding event of a small drug-like molecule with regard to the active site of an enzyme or a receptor. However, the time-scale of the overall binding event is many orders of magnitude longer than the time-scale of simulation. Thus, there is a need to speed-up molecular simulations. In order to speed up simulations, the molecular dynamics trajectories have to be ”steared” out of local minimizers of the potential energy surface – the so-called metastabilities – of the molecular system. Increasing the kinetic energy (temperature) is one possibility to accelerate simulated processes. However, with temperature the entropy of the molecular system increases, too. But this kind ”stearing” is not directed enough to stear the molecule out of the minimum toward the saddle point. In this article, we give a new mathematical idea, how a potential energy surface can be changed in such a way, that entropy is kept under control while the trajectories are still steared out of the metastabilities. In order to compute the unsteared transition behaviour based on a steared simulation, we propose to use extrapolation methods. In the end we mathematically show, that our method accelerates the simulations along the direction, in which the curvature of the potential energy surface changes the most, i.e., from local minimizers towards saddle points.

Keywords: extrapolation, Eyring-Kramers, metastability, multilevel sampling

Procedia PDF Downloads 301

Authors: Atwari Rawani, Suresh Prasad Sharma, K. D. P. Singh

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In this paper, an analytical investigation based on energy and exergy analysis of the parabolic trough collector (PTC) with alternate clockwise and counter-clockwise twisted tape inserts in the absorber tube has been presented. For fully developed flow under quasi-steady state conditions, energy equations have been developed in order to analyze the rise in fluid temperature, thermal efficiency, entropy generation and exergy efficiency. Also the effect of system and operating parameters on performance have been studied. A computer program, based on mathematical models is developed in C++ language to estimate the temperature rise of fluid for evaluation of performances under specified conditions. For numerical simulations four different twist ratio, x = 2,3,4,5 and mass flow rate 0.06 kg/s to 0.16 kg/s which cover the Reynolds number range of 3000 - 9000 is considered. This study shows that twisted tape inserts when used shows great promise for enhancing the performance of PTC. Results show that for x=1, Nusselt number/heat transfer coefficient is found to be 3.528 and 3.008 times over plain absorber of PTC at mass flow rate of 0.06 kg/s and 0.16 kg/s respectively; while corresponding enhancement in thermal efficiency is 12.57% and 5.065% respectively. Also the exergy efficiency has been found to be 10.61% and 10.97% and enhancement factor is 1.135 and 1.048 for same set of conditions.

Keywords: exergy efficiency, twisted tape ratio, turbulent flow, useful heat gain

Procedia PDF Downloads 146

Authors: Frimpong Kyeremeh, Albert Y. Appiah, Ben B. K. Ayawli

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Energy storage system (ESS) is an essential part of a microgrid (MG) because of its immense benefits to the economics and the stability of MG. For a direct current (DC) MG (DCMG) in which the generating units are mostly variable renewable energy generators, DC bus voltage fluctuation is inevitable; hence ESS is vital in managing the mismatch between load demand and generation. Besides, to accrue the maximum benefits of ESS in the microgrid, there is the need for proper sizing and location of the ESSs. In this paper, a performance comparison is made between two configurations of ESS; distributed battery energy storage system (D-BESS) and an aggregated (centralized) battery energy storage system (A-BESS), on the basis of stability and operational cost for a DCMG. The configuration consists of four households with rooftop PV panels and a wind turbine. The objective is to evaluate and analyze the technical efficiencies, cost effectiveness as well as controllability of each configuration. The MG is first modelled with MATLAB Simulink then, a mathematical model is used to determine the optimal size of the BESS that minimizes the total operational cost of the MG. The performance of the two configurations would be tested with simulations. The two configurations are expected to reduce DC bus voltage fluctuations, but in the cases of voltage stability and optimal cost, the best configuration performance will be determined at the end of the research. The work is in progress, and the result would help MG designers and operators to make the best decision on the use of BESS for DCMG configurations.

Keywords: aggregated energy storage system, DC bus voltage, DC microgrid, distributed battery energy storage, stability

Procedia PDF Downloads 137

Authors: K. Rawojć, J. Miszczyk, A. Możdżeń, A. Panek, J. Swakoń, M. Rydygier

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Due to the mitotic delay, poor mitotic index and disappearance of lymphocytes from peripheral blood circulation, assessing the DNA damage after high dose exposure is less effective. Conventional chromosome aberration analysis or cytokinesis-blocked micronucleus assay do not provide an accurate dose estimation or radiosensitivity prediction in doses higher than 6.0 Gy. For this reason, there is a need to establish reliable methods allowing analysis of biological effects after exposure in high dose range i.e., during particle radiotherapy. Lately, Premature Chromosome Condensation (PCC) has become an important method in high dose biodosimetry and a promising treatment modality to cancer patients. The aim of the study was to evaluate the usefulness of drug-induced PCC scoring procedure in an experimental mode, where 100 G2/M cells were analyzed in different dose ranges. To test the consistency of obtained results, scoring was performed by 3 independent persons in the same mode and following identical scoring criteria. Whole-body exposure was simulated in an in vitro experiment by irradiating whole blood collected from healthy donors with 60 MeV protons and 250 keV X-rays, in the range of 4.0 – 20.0 Gy. Drug-induced PCC assay was performed on human peripheral blood lymphocytes (HPBL) isolated after in vitro exposure. Cells were cultured for 48 hours with PHA. Then to achieve premature condensation, calyculin A was added. After Giemsa staining, chromosome spreads were photographed and manually analyzed by scorers. The dose-effect curves were derived by counting the excess chromosome fragments. The results indicated adequate dose estimates for the whole-body exposure scenario in the high dose range for both studied types of radiation. Moreover, compared results revealed no significant differences between scores, which has an important meaning in reducing the analysis time. These investigations were conducted as a part of an extended examination of 60 MeV protons from AIC-144 isochronous cyclotron, at the Institute of Nuclear Physics in Kraków, Poland (IFJ PAN) by cytogenetic and molecular methods and were partially supported by grant DEC-2013/09/D/NZ7/00324 from the National Science Centre, Poland.

Keywords: cell response to radiation exposure, drug induced premature chromosome condensation, premature chromosome condensation procedure, proton therapy

Procedia PDF Downloads 320