Search results for: functional equations

Authors: Mauludi Ariesto Pamungkas, Wafa Maftuhin

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Gallium with three outer electrons commonly are used as dopants of silicon to make it P type and N type semiconductor respectively. Silicene, one-atom-thick silicon layer is one of emerging two dimension materials after the success of graphene. The effects of Gallium doping on electronic structure of silicine are investigated by using first principle calculation based on Density Functional Theory (DFT) calculation and norm conserving pseudopotential method implemented in ABINIT code. Bandstructure of Pristine silicene is similar to that of graphene. Effect of Ga doping on bandstructure of silicene depend on the position of Ga adatom on silicene

Keywords: silicene, effects of Gallium doping, Density Functional Theory (DFT), graphene

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Authors: Chi-Ching Lee, Po-Jung Huang, Kuo-Yang Huang, Petrus Tang

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Background: Recent advances in high-throughput research technologies such as new-generation sequencing and multi-dimensional liquid chromatography makes it possible to dissect the complete transcriptome and proteome in a single run for the first time. However, it is almost impossible for many laboratories to handle and analysis these “BIG” data without the support from a bioinformatics team. We aimed to provide a web-based analysis platform for users with only limited knowledge on bio-computing to study the functional genomics and proteomics. Method: We use NCI-60 as an example dataset to demonstrate the power of the web-based analysis platform and data delivering system: C-eXpress takes a simple text file that contain the standard NCBI gene or protein ID and expression levels (rpkm or fold) as input file to generate a distribution map of gene/protein expression levels in a heatmap diagram organized by color gradients. The diagram is hyper-linked to a dynamic html table that allows the users to filter the datasets based on various gene features. A dynamic summary chart is generated automatically after each filtering process. Results: We implemented an integrated database that contain pre-defined annotations such as gene/protein properties (ID, name, length, MW, pI); pathways based on KEGG and GO biological process; subcellular localization based on GO cellular component; functional classification based on GO molecular function, kinase, peptidase and transporter. Multiple ways of sorting of column and rows is also provided for comparative analysis and visualization of multiple samples.

Keywords: cancer, visualization, database, functional annotation

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Authors: Raphael Zanella, Todd A. Oliver, Karl W. Schulz

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This work deals with the finite element approximation of axisymmetric compressible flows with swirl velocity. We are interested in problems where the flow, while weakly dependent on the azimuthal coordinate, may have a strong azimuthal velocity component. We describe the approximation of the compressible Navier-Stokes equations with H1-conformal spaces of axisymmetric functions. The weak formulation is implemented in a C++ solver with explicit time marching. The code is first verified with a convergence test on a manufactured solution. The verification is completed by comparing the numerical and analytical solutions in a Poiseuille flow case and a Taylor-Couette flow case. The code is finally applied to the problem of a swirling subsonic air flow in a plasma torch geometry.

Keywords: axisymmetric problem, compressible Navier-Stokes equations, continuous finite elements, swirling flow

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Authors: Kevin Syam, Devendra K. Chauhan, Mandeep Singh Dhillon

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Background: The posterior horn of medial meniscus (PHMM) is a secondary stabilizer against anterior translation of tibia. Cadaveric studies have revealed increased strain on the ACL graft and greater instrumented laxity in Posterior horn deficient knees. Clinical studies have shown higher prevalence of radiological OA after ACL reconstruction combined with menisectomy. However, functional outcomes in ACL reconstructed knee in the absence of Posterior horn is less discussed, and specific role of posterior horn is ill-documented. This study evaluated functional and radiological outcomes in posterior horn preserved and posterior horn sacrificed ACL reconstructed knees. Materials: Of the 457 patients who had ACL reconstruction done over a 6 year period, 77 cases with minimum follow up of 18 months were included in the study after strict exclusion criteria (associated lateral meniscus injury, other ligamentous injuries, significant cartilage degeneration, repeat injury and contralateral knee injuries were excluded). 41 patients with intact menisci were compared with 36 patients with absent posterior horn of medial meniscus. Radiological and clinical tests for instability were conducted, and knees were evaluated using subjective International Knee Documentation Committee (IKDC) score and the Orthopadische Arbeitsgruppe Knie score (OAK). Results: We found a trend towards significantly better overall outcome (OAK) in cases with intact PHMM at average follow-up of 43.03 months (p value 0.082). Cases with intact PHMM had significantly better objective stability (p value 0.004). No significant differences were noted in the subjective IKDC score (p value 0.526) and the functional OAK outcome (category D) (p value 0.363). More cases with absent posterior horn had evidence of radiological OA (p value 0.022) even at mid-term follow-up. Conclusion: Even though the overall OAK and subjective IKDC scores did not show significant difference between the two subsets, the poorer outcomes in terms of objective stability and radiological OA noted in the absence of PHMM, indicates the importance of preserving this important part of the meniscus.

Keywords: ACL, functional outcome, knee, posterior of medial meniscus

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Authors: D. Pradeep Mitra, Prafulla

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Looking to the word propellant-less system it makes us to believe that it is an impossible one, but this paper demonstrates the use of microwaves to create a system which makes impossible to be possible, it means a propellant-less propulsion system using microwaves. In these thrusters, microwaves are radiated into a sealed parabolic cavity through a waveguide, which act on the surface of the cavity and follow the axis of the thrusters to produce thrust. The advantages of these thrusters are: (1) Producing thrust without propellant; without erosion, wear, and thermal stress from the hot exhaust gas; and at the same time increasing quality. (2) If the microwave output power is stable, the performance of thrusters is not affected by its working environment. This paper is demonstrated from general maxwell equations. These equations are used to create the mathematical model of the thrusters. These mathematical model helps us to calculate the Q factor and calculate the approximate thrust which would be generated in the system.

Keywords: propellant less, microwaves, parabolic wave guide, propulsion system

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Authors: Shyh Ming Chern

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Cubic equations of state (EoS), popular due to their simple mathematical form, ease of use, semi-theoretical nature and, reasonable accuracy are normally fitted to vapor-liquid equilibrium P-v-T data. As a result, They often show poor accuracy in the region near and above the critical point. In this study, the performance of the renowned Peng-Robinson (PR) and Patel-Teja (PT) EoS’s around the critical area has been examined against the P-v-T data of water. Both of them display large deviations at critical point. For instance, PR-EoS exhibits discrepancies as high as 47% for the specific volume, 28% for the enthalpy departure and 43% for the entropy departure at critical point. It is shown that incorporating P-v-T data of the supercritical region into the retuning of a cubic EoS can improve its performance above the critical point dramatically. Adopting a retuned acentric factor of 0.5491 instead of its genuine value of 0.344 for water in PR-EoS and a new F of 0.8854 instead of its original value of 0.6898 for water in PT-EoS reduces the discrepancies to about one third or less.

Keywords: equation of state, EoS, supercritical water, SCW

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Authors: Abdulatif Abdusalam, Mohamed Shaban

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In this paper, we consider the nonlinear pulse propagation through a nonuniform birefringent fiber Bragg grating (FBG) whose index modulation depth varies along the propagation direction. Here, the pulse propagation is governed by the nonlinear birefringent coupled mode (NLBCM) equations. To form the Bragg soliton outside the photonic bandgap (PBG), the NLBCM equations are reduced to the well known NLS type equation by multiple scale analysis. As we consider the pulse propagation in a nonuniform FBG, the pulse propagation outside the PBG is governed by inhomogeneous NLS (INLS) rather than NLS. We, then, discuss the formation of soliton in the FBG known as Bragg soliton whose central frequency lies outside but close to the PBG of the grating structure. Further, we discuss Bragg soliton compression due to a delicate balance between the SPM and the varying grating induced dispersion. In addition, Bragg soliton collision, Bragg soliton switching and possible logic gates have also been discussed.

Keywords: Bragg grating, non uniform fiber, non linear pulse

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Authors: Asma Batool

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Immigrant families raising a child with developmental disabilities in Canada encounter many challenges during the process of disability care. Starting from the early screening of their child for diagnosis followed by challenges associated with treatment, access and service utilization. A substantial amount of research focuses on identifying barriers. However, the functional aspects of barriers in terms of their potential influences on parents and children with disabilities are unexplored yet. This paper presents functional analysis of barriers in disability care research by adopting a method of integrated approach. Juxtaposition of two developmental approaches, Bronfenbrenner’s ecological model and parents ‘transformational process model is generating multiple hypotheses to be considered while empirically investigating causal relationships and mediating or moderating factors among various variables related with disability care research. This functional analysis suggests that barriers have negative impacts on the physical and emotional development of children with disabilities as well as on the overall quality of family life (QOFL). While, barriers have facilitating impacts on parents, alternatively, the process of transformation in parents expedite after experiencing barriers. Consequently, parents reconstruct their philosophy of life and experience irreversible but continuous developmental change in terms of transformations simultaneously with their developing child and may buffer the expected negative impacts of barriers on disabled child and QOFL. Overall, this paper is suggesting implications for future research and parents’ transformations are suggesting potential pathways to minimize the negative influences of barriers that parents experience during disability care, hence improving satisfaction in QOFL in general.

Keywords: barriers in disability care, developmental disabilities, parents’ transformations, quality of family life

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Authors: El-Sohaimy Sobhy A., Androsova Natalia, Toshev Abuvali Djabarovec

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The conditions of the isolation of proteins from the hemp seeds were optimized in the current work. Moreover, the physicochemical and functional properties of hemp protein isolate were evaluated for its potential application in food manufacturing. The elastin protein is the most predominant protein in the protein profile with a molecular weight of 58.1 KDa, besides albumin, with a molecular weight of 31.5 KDa. The FTIR spectrum detected the absorption peaks of the amide I in 1750 and 1600 cm⁻¹, which pointed to C=O stretching while N-H was stretching at 1650-1580 cm⁻¹. The peak at 3250 was related to N-H stretching of primary aliphatic amine (3400-3300 cm⁻¹), and the N-H stretching for secondary (II) amine appeared at 3350-3310 cm⁻¹. Hemp protein isolate (HPI) was showed high content of arginine (15.52 g/100 g), phenylalanine+tyrosine (9.63 g/100 g), methionine + cysteine (5.49 g/100 g), leucine + isoleucine (5.21 g/100 g) and valine (4.53 g/100 g). It contains a moderate level of threonine (3.29 g/100 g) and lysine (2.50 g/100 g), with the limiting amino acid being a tryptophan (0.22 g/100 g HPI). HPI showed high water-holding capacity (4.5 ± 2.95 ml/g protein) and oil holding capacity (2.33 ± 1.88 ml/g) values. The foaming capacity of HPI was increased with increasing the pH values to reach the maximum value at pH 11 (67.23±3.20 %). The highest emulsion ability index of HPI was noted at pH 9 (91.3±2.57 m2/g) with low stability (19.15±2.03).

Keywords: Cannabis sativa ssp., protein isolate, isolation conditions, amino acid composition, chemical properties, functional properties

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Authors: Pius W. Molo Chin

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Real life problems such as the Huxley equation are always modeled as nonlinear differential equations. These problems need accurate and reliable methods for their solutions. In this paper, we propose a nonstandard finite difference method in time and the Galerkin combined with the compactness method in the space variables. This coupled method, is used to analyze a two dimensional Huxley equation for the existence and uniqueness of the continuous solution of the problem in appropriate spaces to be defined. We proceed to design a numerical scheme consisting of the aforementioned method and show that the scheme is stable. We further show that the stable scheme converges with the rate which is optimal in both the L2 as well as the H1-norms. Furthermore, we show that the scheme replicates the decaying qualities of the exact solution. Numerical experiments are presented with the help of an example to justify the validity of the designed scheme.

Keywords: Huxley equations, non-standard finite difference method, Galerkin method, optimal rate of convergence

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Authors: Silvija Šiljeg, Ivan Marić, Ante Šiljeg

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The accessibility of urban green spaces (UGS) is an integral element in the quality of life. Due to rapid urbanization, UGS studies have become a key element in urban planning. The potential benefits of space for its inhabitants are frequently analysed. A functional transport network system and the optimal spatial distribution of urban green surfaces are the prerequisites for maintaining the environmental equilibrium of the urban landscape. An accessibility analysis was conducted as part of the Urban Green Belts Project (UGB). The development of a GIS database for Zadar was the first step in generating the UGS accessibility indicator. Data were collected using the supervised classification method of multispectral LANDSAT images and manual vectorization of digital orthophoto images (DOF). An analysis of UGS accessibility according to the ANGst standard was conducted in the first phase of research. The accessibility indicator was generated on the basis of seven objective measurements, which included average UGS surface per capita and accessibility according to six functional levels of green surfaces. The generated indicator was compared with subjective measurements obtained by conducting a survey (718 respondents) within statistical units. The collected data reflected individual assessments and subjective evaluations of UGS accessibility. This study highlighted the importance of using objective and subjective measures in the process of understanding the accessibility of urban green surfaces. It may be concluded that when evaluating UGS accessibility, residents emphasize the immediate residential environment, ignoring higher UGS functional levels. It was also concluded that large areas of UGS within a city do not necessarily generate similar satisfaction with accessibility. The heterogeneity of output results may serve as guidelines for the further development of a functional UGS city network.

Keywords: urban green spaces (UGS), accessibility indicator, subjective and objective measurements, Zadar

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Authors: S. S. P. M. Isa, N. M. Arifin, R. Nazar, N. Bachok, F. M. Ali, I. Pop

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A theoretical study has been presented to describe the boundary layer flow and heat transfer on an exponentially shrinking sheet with a variable wall temperature and suction, in the presence of magnetic field. The governing nonlinear partial differential equations are converted into ordinary differential equations by similarity transformation, which are then solved numerically using the shooting method. Results for the skin friction coefficient, local Nusselt number, velocity profiles as well as temperature profiles are presented through graphs and tables for several sets of values of the parameters. The effects of the governing parameters on the flow and heat transfer characteristics are thoroughly examined.

Keywords: exponentially shrinking sheet, magnetic field, mixed convection, suction

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Authors: Cagri Mollamahmutoglu, Aykut Levent, Ali Mercan

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Micro-beams are one of the most common components of Nano-Electromechanical Systems (NEMS) and Micro Electromechanical Systems (MEMS). For this reason, static bending, buckling, and free vibration analysis of micro-beams have been the subject of many studies. In addition, micro-beams restrained with elastic type foundations have been of particular interest. In the analysis of microstructures, closed-form solutions are proposed when available, but most of the time solutions are based on numerical methods due to the complex nature of the resulting differential equations. Thus, a robust and efficient solution method has great importance. In this study, a mixed finite element formulation is obtained for a functionally graded Timoshenko micro-beam resting on two-parameter elastic foundation. In the formulation modified couple stress theory is utilized for the micro-scale effects. The equation of motion and boundary conditions are derived according to Hamilton’s principle. A functional, derived through a scientific procedure based on Gateaux Differential, is proposed for the bending and buckling analysis which is equivalent to the governing equations and boundary conditions. Most important advantage of the formulation is that the mixed finite element formulation allows usage of C₀ type continuous shape functions. Thus shear-locking is avoided in a built-in manner. Also, element matrices are sparsely populated and can be easily calculated with closed-form integration. In this framework results concerning the effects of micro-scale length parameter, power-law parameter, aspect ratio and coefficients of partially or fully continuous elastic foundation over the static bending, buckling, and free vibration response of FG-micro-beam under various boundary conditions are presented and compared with existing literature. Performance characteristics of the presented formulation were evaluated concerning other numerical methods such as generalized differential quadrature method (GDQM). It is found that with less computational burden similar convergence characteristics were obtained. Moreover, formulation also includes a direct calculation of the micro-scale related contributions to the structural response as well.

Keywords: micro-beam, functionally graded materials, two-paramater elastic foundation, mixed finite element method

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Authors: Balgaisha Mukanova, Tolkyn Mirgalikyzy

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Theory of interpretation of electromagnetic fields studied in the electrical prospecting with direct current is mainly developed for the case of a horizontal surface observation. However in practice we often have to work in difficult terrain surface. Conducting interpretation without the influence of topography can cause non-existent anomalies on sections. This raises the problem of studying the impact of different shapes of ground surface relief on the results of electrical prospecting's research. This research examines the numerical solutions of the direct problem of electrical prospecting for two-dimensional and three-dimensional media, taking into account the terrain. The problem is solved using the method of integral equations. The density of secondary currents on the relief surface is obtained.

Keywords: ground surface relief, method of integral equations, numerical method, electromagnetic

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Authors: Ž. Vaštag, Lj. Popović, S. Popović

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After cold pressing of pumpkin oil, the defatted oil cake (PUOC) was utilized as raw material for processing of bio-functional hydrolysates. In this study, the in vitro bioactivity of an alcalase (AH) and a pepsin hydrolysate (PH) prepared from the major pumpkin 12S globulin (cucurbitin) are compared. The hydrolysates were produced at optimum reaction conditions (temperature, pH) for the enzymes, during 60min. The bioactivity testing included antioxidant and angiotensin I converting enzyme inhibitory activity assays. The hydrolysates showed high potential as natural antioxidants and possibly antihypertensive agents in functional food or nutraceuticals. Additionally, preliminary studies have shown that both hydrolysates could exhibit modest α-amylase inhibitory activity, which indicates on their hypoglycemic potential.

Keywords: cucurbitin, alcalase, pepsin, protein hydrolysates, in vitro bioactivity

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Authors: Alex Fedoseyev

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This study investigates a generalized hydrodynamic equation (GHE) simplified model for the simulation of turbulent flow over a two-dimensional backward-facing step (BFS) at Reynolds number Re=132000. The GHE were derived from the generalized Boltzmann equation (GBE). GBE was obtained by first principles from the chain of Bogolubov kinetic equations and considers particles of finite dimensions. The GHE has additional terms, temporal and spatial fluctuations, compared to the Navier-Stokes equations (NSE). These terms have a timescale multiplier τ, and the GHE becomes the NSE when $\tau$ is zero. The nondimensional τ is a product of the Reynolds number and the squared length scale ratio, τ=Re*(l/L)², where l is the apparent Kolmogorov length scale, and L is a hydrodynamic length scale. The BFS flow modeling results obtained by 2D calculations cannot match the experimental data for Re>450. One or two additional equations are required for the turbulence model to be added to the NSE, which typically has two to five parameters to be tuned for specific problems. It is shown that the GHE does not require an additional turbulence model, whereas the turbulent velocity results are in good agreement with the experimental results. A review of several studies on the simulation of flow over the BFS from 1980 to 2023 is provided. Most of these studies used different turbulence models when Re>1000. In this study, the 2D turbulent flow over a BFS with height H=L/3 (where L is the channel height) at Reynolds number Re=132000 was investigated using numerical solutions of the GHE (by a finite-element method) and compared to the solutions from the Navier-Stokes equations, k–ε turbulence model, and experimental results. The comparison included the velocity profiles at X/L=5.33 (near the end of the recirculation zone, available from the experiment), recirculation zone length, and velocity flow field. The mean velocity of NSE was obtained by averaging the solution over the number of time steps. The solution with a standard k −ε model shows a velocity profile at X/L=5.33, which has no backward flow. A standard k−ε model underpredicts the experimental recirculation zone length X/L=7.0∓0.5 by a substantial amount of 20-25%, and a more sophisticated turbulence model is needed for this problem. The obtained data confirm that the GHE results are in good agreement with the experimental results for turbulent flow over two-dimensional BFS. A turbulence model was not required in this case. The computations were stable. The solution time for the GHE is the same or less than that for the NSE and significantly less than that for the NSE with the turbulence model. The proposed approach was limited to 2D and only one Reynolds number. Further work will extend this approach to 3D flow and a higher Re.

Keywords: backward-facing step, comparison with experimental data, generalized hydrodynamic equations, separation, reattachment, turbulent flow

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Authors: S. Ghammamy, M. Mirzaabdollahiha

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Quantum mechanical calculations of energies, geometries, and vibrational wavenumbers of fluorous 1,3-dion compounds are carried out using density functional theory (DFT/B3LYP) method with LANL2DZ basis sets. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecules. The thermodynamic functions of fluorous 1,3-dion compounds have been performed at B3LYP/LANL2DZ basis sets. The theoretical spectrograms for F NMR spectra of fluorous 1,3-dion compounds have also been constructed. The F NMR nuclear shieldings of fluoride ligands in fluorous 1,3-dion compounds have been studied quantum chemical.

Keywords: density function theory, natural bond orbital, HOMO, LOMO, fluorous

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Authors: Sonda Jallouli, Omar Hammouda, Imen Ben Dhia, Salma Sakka, Chokri Mhiri, Mohamed Habib Elleuch, Abedlmoneem Yahia, Sameh Ghroubi

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Multiple sclerosis (MS) is characterized by gender differences with affecting women two to four times more than men, but the disease progression is faster and more severe in men. Fatigue represents one of the most frequent and disabling symptoms related to MS. Results of previous studies regarding gender differences in fatigue perception in MS persons are contradictory. Besides, fatigue has been shown to affect negatively postural balance and functional mobility in MS persons. However, no study has taken into account gender differences in the response of these physical parameters to a fatiguing protocol in MS persons. Given the reduction of autonomy due to the alteration of these parameters induced by fatigue and the importance of gender differences in postural balance training programs in fatigued men and women with MS, the aim of this study was to investigate the effect of gender difference on unipedal postural balance and functional mobility after performing a fatiguing task in MS adults. Methods: Eleven women (30.29 ± 7.99 years) and seven men (30.91 ± 8.19 years) with relapsing-remitting MS performed a fatiguing protocol: three sets of the 5×sit to stand test (5-STST), six-minute walk test (6MWT) followed by three sets of the 5-STST. Unipedal balance, functional mobility, and fatigue perception were measured prefatigue (T0) and post fatigue (T3) using a clinical unipedal balance test, timed up and go test (TUGT), and analogic visual scale of fatigue (VASF), respectively. Heart rate (HR) and rate of perceived exertion (RPE) were recorded before, during and after the fatiguing task. Results: Compared to women, men showed an impairment of unipedal balance on the dominant leg (p<0.001, d=0.52) and mobility (p<0.001, d=3) via reducing unipedal stance time and increasing duration of TUGT execution, respectively. No gender differences were observed in 6MWT, 5-STST, HR, RPE and VASF scores. Conclusion: Fatiguing protocol negatively affected unipedal postural balance and mobility only in men. These gender differences were inconclusive but can be taken into account in postural balance rehabilitation programs for persons with MS.

Keywords: functional mobility, fatiguing exercises, multiple sclerosis, sex differences, unipedal balance

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Authors: Sadao Araki, Daisuke Gondo, Satoshi Imasaka, Hideki Yamamoto

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The separation of organic compounds from aqueous solutions is a key technology for recycling valuable organic compounds and for the treatment of wastewater. The wastewater from chemical plants often contains organic compounds such as ethyl acetate (EA), methylethyl ketone (MEK) and isopropyl alcohol (IPA). In this study, we prepared hydrophobic silica membranes by a sol-gel method. We used phenyltrimethoxysilane (PhTMS), ethyltrimethoxysilan (ETMS), Propyltrimethoxysilane (PrTMS), N-butyltrimethoxysilane (BTMS), N-Hexyltrimethoxysilane (HTMS) as silica sources to introduce each functional groups on the membrane surface. Cetyltrimethyl ammonium bromide (CTAB) was used as a molecular template to create suitable pore that enable the permeation of organic compounds. These membranes with five different functional groups were characterized by SEM, FT-IR, and permporometry. Thicknesses and pore diameters of silica layer for all membrane were about 1.0 μm and about 1 nm, respectively. In other words, functional groups had an insignificant effect on the membrane thicknesses and the formation of the pore by CTAB. We confirmed the effect of functional groups on the flux and separation factor for ethyl acetate (EA), methyl ethyl ketone, acetone and 1-butanol (1-BtOH) /water mixtures. All membranes showed a high flux for ethyl acetate compared with other compounds. In particular, the hydrophobic silica membrane prepared by using BTMS showed 0.75 kg m-2 h-1 of flux for EA. For all membranes, the fluxes of organic compounds showed the large values in the order corresponding to EA > MEK > acetone > 1-BtOH. On the other hand, carbon chain length of functional groups among ETMS, PrTMS, BTMS, PrTMS and HTMS did not have a major effect on the organic flux. Although we confirmed the relationship between organic fluxes and organic molecular diameters or fugacity of organic compounds, these factors had a low correlation with organic fluxes. It is considered that these factors affect the diffusivity. Generally, permeation through membranes is based on the diffusivity and solubility. Therefore, it is deemed that organic fluxes through these hydrophobic membranes are strongly influenced by solubility. We tried to estimate the organic fluxes by Hansen solubility parameter (HSP). HSP, which is based on the cohesion energy per molar volume and is composed of dispersion forces (δd), intermolecular dipole interactions (δp), and hydrogen-bonding interactions (δh), has recently attracted attention as a means for evaluating the resolution and aggregation behavior. Evaluation of solubility for two substances can be represented by using the Ra [(MPa)1/2] value, meaning the distance of HSPs for both of substances. A smaller Ra value means a higher solubility for each substance. On the other hand, it can be estimated that the substances with large Ra value show low solubility. We established the correlation equation, which was based on Ra, of organic flux at low concentrations of organic compounds and at 295-325 K.

Keywords: hydrophobic, membrane, Hansen solubility parameter, functional group

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Authors: C. Rajalakshmi, Vibin Ipe Thomas

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Sonogashira coupling reactions are widely employed in the synthesis of molecules of biological and pharmaceutical importance. Copper catalyzed Sonogashira coupling reactions are gaining importance owing to the low cost and less toxicity of copper as compared to the palladium catalyst. In the present work, a detailed computational study has been carried out on the Sonogashira coupling reaction between aryl halides and terminal alkynes catalyzed by Copper (I) species with trans-1, 2 Diaminocyclohexane as ligand. All calculations are performed at Density Functional Theory (DFT) level, using the hybrid Becke3LYP functional. Cu and I atoms are described using an effective core potential (LANL2DZ) for the inner electrons and its associated double-ζ basis set for the outer electrons. For all other atoms, 6-311G+* basis set is used. We have identified that the active catalyst species is a neutral 3-coordinate trans-1,2 diaminocyclohexane ligated Cu (I) alkyne complex and found that the oxidative addition and reductive elimination occurs in a single step proceeding through one transition state. This is owing to the ease of reductive elimination involving coupling of Csp2-Csp carbon atoms and the less stable Cu (III) intermediate. This shows the mechanism of copper catalyzed Sonogashira coupling reactions are quite different from those catalyzed by palladium. To gain further insights into the mechanism, substrates containing various functional groups are considered in our study to traverse their effect on the feasibility of the reaction. We have also explored the effect of ligand on the catalytic cycle of the coupling reaction. The theoretical results obtained are in good agreement with the experimental observation. This shows the relevance of a combined theoretical and experimental approach for rationally improving the cross-coupling reaction mechanisms.

Keywords: copper catalysed, density functional theory, reaction mechanism, Sonogashira coupling

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Authors: Harry Burton, Alexios Dimitrios Iliadis, Neil Jones, Aaron Saini, Nicola Bystrzonowski, Alexandros Vris, Georgios Pafitanis

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This article portrays the authors’ experience with a complex lower limb bone and soft tissue defect, following chronic osteomyelitis and pathological fracture, which was managed by the multidisciplinary orthoplastic team. The decision for functional amputation versus limb salvage was deemed necessary, enhanced by the principles of “spares parts” in reconstructive microsurgery. This case describes a successful use of the osteocutaneous distal tibia turn-over fillet flap that allowed ‘lowering the level of the amputation’ from a through knee to the conventional level of a below-knee amputation to preserve the knee joint function. This case demonstrates the value of ‘spare-parts’ surgery principles and how these concepts refine complex orthoplastic approaches when limb salvage is not possible to enhance function. The osteocutaneous distal tibia turn-over fillet flap is a robust technique for modified BKA reconstructions that provides sufficient bone length to achieve a tough, sensate stump and functional knee joint.

Keywords: osteocutaneous flap, fillet flap, spare-parts surgery, Below knee amputation

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Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha

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A thiourea derivative compound was synthesized and subjected to structural analysis using single-crystal X-ray diffraction (XRD). The crystallographic data unveiled its crystallization in the P21/c space group within the monoclinic system. Examination of the dihedral angles indicated a notable non-planar structure. To support and interpret these resulats, density functional theory (DFT) calculations were conducted utilizing the B3LYP functional along with a 6–311 G (d, p) basis set. Additionally, to assess the contribution of intermolecular interactions, Hirshfeld surface analysis and 2D fingerprint plots were employed. Various types of interactions, whether weak intramolecular or intermolecular, within a molecule can significantly impact its stability. The distinctive signature of non-covalent interactions can be detected solely through electron density analysis. The NCI-RDG analysis was employed to investigate both repulsive and attractive van der Waals interactions while also calculating the energies associated with intermolecular interactions and their characteristics. Additionally, a molecular docking study was studied to explain the structure-activity relationship, revealing that the title compound exhibited an affinity energy of -6.8 kcal/mol when docked with B-DNA (1BNA).

Keywords: computational chemistry, density functional theory, crystallography, molecular docking, molecular structure, powder x-ray diffraction, single crystal x-ray diffraction

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Authors: Mounir Adal, Baalal Azeddine, Afifi Moulay Larbi

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Numerical analysis is a branch of mathematics devoted to the development of iterative matrix calculation techniques. We are searching for operations optimization as objective to calculate and solve systems of equations of order n with time and energy saving for computers that are conducted to calculate and analyze big data by solving matrix equations. Furthermore, this scientific discipline is producing results with a margin of error of approximation called rates. Thus, the results obtained from the numerical analysis techniques that are held on computer software such as MATLAB or Simulink offers a preliminary diagnosis of the situation of the environment or space targets. By this we can offer technical procedures needed for engineering or scientific studies exploitable by engineers for water.

Keywords: numerical analysis methods, obstacles solving, engineering, simulation, numerical modeling, iteration, computer, MATLAB, water, underground, velocity

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Authors: Madhu Aneja, Sapna Sharma

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The water-based bioconvection of a nanofluid containing motile gyrotactic micro-organisms over nonlinear inclined stretching sheet has been investigated. The governing nonlinear boundary layer equations of the model are reduced to a system of ordinary differential equations via Oberbeck-Boussinesq approximation and similarity transformations. Further, the modified set of equations with associated boundary conditions are solved using Finite Element Method. The impact of various pertinent parameters on the velocity, temperature, nanoparticles concentration, density of motile micro-organisms profiles are obtained and analyzed in details. The results show that with the increase in angle of inclination δ, velocity decreases while temperature, nanoparticles concentration, a density of motile micro-organisms increases. Additionally, the skin friction coefficient, Nusselt number, Sherwood number, density number are computed for various thermophysical parameters. It is noticed that increasing Brownian motion and thermophoresis parameter leads to an increase in temperature of fluid which results in a reduction in Nusselt number. On the contrary, Sherwood number rises with an increase in Brownian motion and thermophoresis parameter. The findings have been validated by comparing the results of special cases with existing studies.

Keywords: bioconvection, finite element method, gyrotactic micro-organisms, inclined stretching sheet, nanofluid

Procedia PDF Downloads 180

Authors: Hassan Alsada

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Tank overfill accidents are major concerns for industries handling large volumes of hydrocarbons. Buncefield, Jaipur, Puerto Rico, and West Virginia are just a few accidents with catastrophic consequences. Thus, it is very important for any industry to take the right safety measures for overfill prevention. Moreover, one of the main causative factors in the overfill accidents was inadequate risk analysis and, subsequently, inadequate design. This study aims to provide a full assessment in accordance with the Functional safety standard: “IEC 615 11 – Safety instrumented systems for the process industry” to the tank overfill scenario according to the standard’s Safety Life Cycle (SLC), which includes: the analysis phase, the implementation phase, and the operation phase. The paper discusses in depth the tank overfills Independent Protection Layers (IPLs) with systematic analysis to avoid the safety risks of under-design and the financial risk of facility overdesign. The result shows a clear and systematic assessment in compliance with the standards that can help to assist existing tank overfilling setup or a guide to support designing new storage facilities overfill protection.

Keywords: IEC 61511, PHA, LOPA, process safety, safety, health, environment, safety instrumented systems, safety instrumented function, functional safety, safety life cycle

Procedia PDF Downloads 76

Authors: Ladda Thiamwong, Renata Komalasari

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Falls are the leading cause of disability and hospitalization in low-income older adults. Fear of falling is present in 20% to 85 % of older adults and has been identified as an independent risk factor of fall risk, activity restriction, and loss of independence. About 12% of American older adults have subjective cognitive decline. Cognitive impairment is also an established factor of fall risk. However, it is unclear whether measures of fear of falling and subjective cognitive decline have the greatest association with fall risk in low-income older adults. The aim of this study was to evaluate the association between fear of falling, subjective cognitive decline-functional performance (SCD-FP), and fall risk using simple screening tools. In this cross-section study, we collected data from community-dwelling older adults 60 years or older in low-income settings in Central Florida, and 86 participants were included in the data analysis. Fear of falling was assessed by the Short Fall Efficacy Scale- International (Short FES-I) with seven items. Subjective cognitive decline-functional performance (SCD-FP) was assessed by a self-reported experience of worsening or more frequent confusion or memory loss in the past 12 months and its functional implications. Fall risk was evaluated by the Centers for Disease Control and Prevention (CDC)'s Stay Independent checklist with 12 items. The majority of participants were female, and more than half of the participants were African American. More than half of the participants had a higher school degree or higher, and less than 20% had no financial problems. Less than 30% of the participants perceived their general health as very good- excellent. More than half of the participants lived alone, and less than 15% lived with a partner or spouse. About 60% of the participants had hypertension, 40% had diabetes, 16% had cancer, and 50% had arthritis. About 30% of the participants had difficulty walking up ten steps without resting, more than 40% felt unsteady when walking, and 30% had been advised to use a cane or walker to get around safely. Regression analysis showed that fall risk was associated with fear of falling ( = .524, p <.001) and subjective cognitive decline-functional performance ( = .465, p =.027). The structure coefficient showed that fear of falling (rs2 = .922) was a stronger predictor of fall risk than subjective cognitive decline-functional performance (rs2= .200). Fear of falling and subjective cognitive decline-functional performance are growing public health issues, and addressing those issues is a public priority. Proactive screening for fear of falling and subjective cognitive decline-functional performance is critical in fall prevention. A combination of all three self-reported tools (Short FES-I, SCD-FP, and CDC's Stay Independent checklist) takes less than 5 minutes to complete. Primary care providers or public health professionals should consider including these tools to screen fear of falling and subjective cognitive decline-functional performance as part of fall risk assessment, especially in low-income settings. Thus, encouraging older adults and healthcare professionals to discuss fear of falling, subjective cognitive decline, and fall risk during routine medical office visits.

Keywords: falls, fall risk, fear of falling, cognition, subjective cognitive decline, low-income, older adults, community, screening, nursing, primary care

Procedia PDF Downloads 50

Authors: Teh Raihana Nazirah Roslan, Siti Zulaiha Ibrahim, Sharmila Karim

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A warrant is a financial contract that confers the right but not the obligation, to buy or sell a security at a certain price before expiration. The standard procedure to value equity warrants using call option pricing models such as the Black–Scholes model had been proven to contain many flaws, such as the assumption of constant interest rate and constant volatility. In fact, existing alternative models were found focusing more on demonstrating techniques for pricing, rather than empirical testing. Therefore, a mathematical model for pricing and analyzing equity warrants which comprises stochastic interest rate and stochastic volatility is essential to incorporate the dynamic relationships between the identified variables and illustrate the real market. Here, the aim is to develop dynamic pricing formulations for hybrid equity warrants by incorporating stochastic interest rates from the Cox-Ingersoll-Ross (CIR) model, along with stochastic volatility from the Heston model. The development of the model involves the derivations of stochastic differential equations that govern the model dynamics. The resulting equations which involve Cauchy problem and heat equations are then solved using partial differential equation approaches. The analytical pricing formulas obtained in this study comply with the form of analytical expressions embedded in the Black-Scholes model and other existing pricing models for equity warrants. This facilitates the practicality of this proposed formula for comparison purposes and further empirical study.

Keywords: Cox-Ingersoll-Ross model, equity warrants, Heston model, hybrid models, stochastic

Procedia PDF Downloads 121

Authors: Felix U. Asoiro, Kingsley O. Anyichie, Meshack I. Simeon, Chinenye E. Azuka

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The work was aimed at studying the effects of microwave drying (450 W) and hot air oven drying on the drying kinetics and physico-functional properties of yams and cocoyams species. The yams and cocoyams were cut into chips of thicknesses of 3mm, 5mm, 7mm, 9mm, and 11mm. The drying characteristics of yam and cocoyam chips were investigated under microwave drying and hot air oven temperatures (50oC – 90oC). Drying methods, temperature, and thickness had a significant effect on the drying characteristics and physico-functional properties of yam and cocoyam. The result of the experiment showed that an increase in the temperature increased the drying time. The result also showed that the microwave drying method took lesser time to dry the samples than the hot air oven drying method. The iodine affinity of starch for yam was higher than that of cocoyam for the microwaved dried samples over those of hot air oven-dried samples. The results of the analysis would be useful in modeling the drying behavior of yams and cocoyams under different drying methods. It could also be useful in the improvement of shelf life for yams and cocoyams as well as designs of efficient systems for drying, handling, storage, packaging, processing, and transportation of yams and cocoyams.

Keywords: coco yam, drying, microwave, modeling, energy consumption, iodine affinity, drying ate

Procedia PDF Downloads 92

Authors: Krzysztof Pomorski

Abstract:

In the given work we present universal mathematical framework for modeling of cattle farm system that can set and validate various hypothesis that can be tested against experimental data. The presented work is preliminary but it is expected to be valid tool for future deeper analysis that can result in new class of prediction methods allowing early detection of cow dieseaes as well as cow performance. Therefore the presented work shall have its meaning in agriculture models and in machine learning as well. It also opens the possibilities for incorporation of certain class of biological models necessary in modeling of cow behavior and farm performance that might include the impact of environment on the farm system. Particular attention is paid to the model of coupled oscillators that it the basic building hypothesis that can construct the model showing certain periodic or quasiperiodic behavior.

Keywords: coupled ordinary differential equations, cattle farm system, numerical methods, stochastic differential equations

Procedia PDF Downloads 134

Authors: Damir Latypov

Abstract:

A hybrid classical-quantum algorithm to solve boundary integral equations (BIE) arising in problems of electromagnetic and acoustic scattering is proposed. The quantum speed-up is due to a Quantum Linear System Algorithm (QLSA). The original QLSA of Harrow et al. provides an exponential speed-up over the best-known classical algorithms but only in the case of sparse systems. Due to the non-local nature of integral operators, matrices arising from discretization of BIEs, are, however, dense. A QLSA for dense matrices was introduced in 2017. Its runtime as function of the system's size N is bounded by O(√Npolylog(N)). The run time of the best-known classical algorithm for an arbitrary dense matrix scales as O(N².³⁷³). Instead of exponential as in case of sparse matrices, here we have only a polynomial speed-up. Nevertheless, sufficiently high power of this polynomial, ~4.7, should make QLSA an appealing alternative. Unfortunately for the QLSA, the asymptotic separability of the Green's function leads to high compressibility of the BIEs matrices. Classical fast algorithms such as Multilevel Fast Multipole Method (MLFMM) take advantage of this fact and reduce the runtime to O(Nlog(N)), i.e., the QLSA is only quadratically faster than the MLFMM. To be truly impactful for computational electromagnetics and acoustics engineers, QLSA must provide more substantial advantage than that. We propose a computational scheme which combines elements of the classical fast algorithms with the QLSA to achieve the required performance.

Keywords: quantum linear system algorithm, boundary integral equations, dense matrices, electromagnetic scattering theory

Procedia PDF Downloads 140