Search results for: Density Functional Theory (DFT)

Authors: A. Benmakhlouf, A. Bentabet

Abstract:

In this paper, we investigated the athermal pressure behavior of the structural and elastic properties of scheelite BaWO4 phase up to 7 GPa using the ab initio pseudo-potential method. The calculated lattice parameters pressure relation have been compared with the experimental values and found to be in good agreement with these results. Moreover, we present for the first time the investigation of the elastic properties of this compound using the density functional perturbation theory (DFPT). It is shown that this phase is mechanically stable up to 7 GPa after analyzing the calculated elastic constants. Other relevant quantities such as bulk modulus, pressure derivative of bulk modulus, shear modulus; Young’s modulus, Poisson’s ratio, anisotropy factors, Debye temperature and sound velocity have been calculated. The obtained results, which are reported for the first time to the best of the author’s knowledge, can facilitate assessment of possible applications of the title material.

Keywords: Pseudo-potential method, pressure, structural and elastic properties, scheelite BaWO4 phase.

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Authors: Shi Chen, Zi Y. Chen, Jian K. Dan, Jian F. Li

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Evolution of one-dimensional electron system under high-energy-density (HED) conditions is investigated, using the principle of least-action and variational method. In a single-mode modulation model, the amplitude and spatial wavelength of the modulation are chosen to be general coordinates. Equations of motion are derived by considering energy conservation and force balance. Numerical results show that under HED conditions, electron density modulation could exist. Time dependences of amplitude and wavelength are both positively related to the rate of energy input. Besides, initial loading speed has a significant effect on modulation amplitude, while wavelength relies more on loading duration.

Keywords: Electron density modulation, HED, nonlinearevolution, plasmas.

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Authors: Vanchai Laemlaksakul

Abstract:

This research was to evaluate a technical feasibility of making single-layer experimental particleboard panels from bamboo waste (Dendrocalamus asper Backer) by converting bamboo into strips, which are used to make laminated bamboo furniture. Variable factors were density (600, 700 and 800 kg/m3) and temperature of condition (25, 40 and 55 °C). The experimental panels were tested for their physical and mechanical properties including modulus of elasticity (MOE), modulus of rupture (MOR), internal bonding strength (IB), screw holding strength (SH) and thickness swelling values according to the procedures defined by Japanese Industrial Standard (JIS). The test result of mechanical properties showed that the MOR, MOE and IB values were not in the set criteria, except the MOR values at the density of 700 kg/m3 at 25 °C and at the density of 800 kg/m3 at 25 and 40 °C, the IB values at the density of 600 kg/m3, at 40 °C, and at the density of 800 kg/m3 at 55 °C. The SH values had the test result according to the set standard, except with the density of 600 kg/m3, at 40 and 55 °C. Conclusively, a valuable renewable biomass, bamboo waste could be used to manufacture boards.

Keywords: Particleboard, Urea Formaldehyde Resin, BambooWaste

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Authors: A. M. Gsiea, J. P. Goss, P. R. Briddon, Ramadan. M. Al-habashi, K. M. Etmimi, Khaled. A. S. Marghani

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Using first-principles methods based on density functional theory and pseudopotentials, we have performed a details study of native defects in ZnO. Native point defects are unlikely to be cause of the unintentional n-type conductivity. Oxygen vacancies, which considered most often been invoked as shallow donors, have high formation energies in n-type ZnO, in edition are a deep donors. Zinc interstitials are shallow donors, with high formation energies in n-type ZnO, and thus unlikely to be responsible on their own for unintentional n-type conductivity under equilibrium conditions, as well as Zn antisites which have higher formation energies than zinc interstitials. Zinc vacancies are deep acceptors with low formation energies for n-type and in which case they will not play role in p-type coductivity of ZnO. Oxygen interstitials are stable in the form of electrically inactive split interstitials as well as deep acceptors at the octahedral interstitial site under n-type conditions. Our results may provide a guide to experimental studies of point defects in ZnO.

Keywords: DFT, Native, n-Type, ZnO.

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Authors: Laurent Thiry, Michel Hassenforder

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This paper presents a general approach to implement efficient queries’ interpreters in a functional programming language. Indeed, most of the standard tools actually available use an imperative and/or object-oriented language for the implementation (e.g. Java for Jena-Fuseki) but other paradigms are possible with, maybe, better performances. To proceed, the paper first explains how to model data structures and queries in a functional point of view. Then, it proposes a general methodology to get performances (i.e. number of computation steps to answer a query) then it explains how to integrate some optimization techniques (short-cut fusion and, more important, data transformations). It then compares the functional server proposed to a standard tool (Fuseki) demonstrating that the first one can be twice to ten times faster to answer queries.

Keywords: Data transformation, functional programming, information server, optimization.

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Authors: A.Seif, H.Aghaie, K.Majlesi

Abstract:

A computational study at the level density functional theory (DFT) was carried out to investigate the influences of Si and C-doping on the 14N and 27Al quadrupole coupling constant in the (10, 0) zigzag single ? walled Aluminum-Nitride nanotube (AlNNT). To this aim, a 1.16nm, length of AlNNT consisting of 40 Al atoms and 40 N atoms were selected where the end atoms are capped by hydrogen atom. To follow the purpose, three Si atoms and three C atoms were doped instead of three Al atoms and three N atoms as a central ring in the surface of the Si and C-doped AlNNT. At first both of systems optimized at the level of BLYP method and 6-31G (d) basis set and after that, the NQR parameters were calculated at the level BLYP method and 6-311+G** basis set in two optimized forms. The calculate CQ values for both optimized AlNNT systems, raw and Si and C-doped, reveal different electronic environments in the mentioned systems. It was also demonstrated that the end nuclei have the largest CQ values in both considered AlNNT systems. All the calculations were carried out using Gaussian 98 package of program.

Keywords: DFT, Quadrupole Coupling Constant, Si and CDoping, Single-Walled AlN nanotubes.

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Authors: N. Tuncbag, T. Haliloglu, O. Keskin

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Understanding the cell's large-scale organization is an interesting task in computational biology. Thus, protein-protein interactions can reveal important organization and function of the cell. Here, we investigated the correspondence between protein interactions and function for the yeast. We obtained the correlations among the set of proteins. Then these correlations are clustered using both the hierarchical and biclustering methods. The detailed analyses of proteins in each cluster were carried out by making use of their functional annotations. As a result, we found that some functional classes appear together in almost all biclusters. On the other hand, in hierarchical clustering, the dominancy of one functional class is observed. In brief, from interaction data to function, some correlated results are noticed about the relationship between interaction and function which might give clues about the organization of the proteins.

Keywords: Pair-wise protein interactions, DIP database, functional correlations, biclustering.

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Authors: Haiyan Wang

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Constuctivism learning theory lays emphasis on the learners' active learning, such as learning initiative, sociality and context. By analyzing the relationship between constructivism learning theory and learner autonomy, this paper explores how to cultivate learners' learner autonomy under the guidance of constructivism learning theory.

Keywords: Constructivism learning theory, learner autonomy, relationship, cultivation.

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Authors: Na Li, Samuel Simon Araya, Søren Knudsen Kær

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This study investigates the effects of operating parameters of different current density, temperature and pressure on the performance of a proton exchange membrane (PEM) water electrolysis stack. A 7-cell PEM water electrolysis stack was assembled and tested under different operation modules. The voltage change and polarization curves under different test conditions, namely current density, temperature and pressure, were recorded. Results show that higher temperature has positive effect on overall stack performance, where temperature of 80 ℃ improved the cell performance greatly. However, the cathode pressure and current density has little effect on stack performance.

Keywords: PEM electrolysis stack, current density, temperature, pressure.

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Authors: Elteyeb Eljack, Takashi Ohta

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Proper orthogonal decomposition (POD) is used to reconstruct spatio-temporal data of a fully developed turbulent channel flow with density variation at Reynolds number of 150, based on the friction velocity and the channel half-width, and Prandtl number of 0.71. To apply POD to the fully developed turbulent channel flow with density variation, the flow field (velocities, density, and temperature) is scaled by the corresponding root mean square values (rms) so that the flow field becomes dimensionless. A five-vector POD problem is solved numerically. The reconstructed second-order moments of velocity, temperature, and density from POD eigenfunctions compare favorably to the original Direct Numerical Simulation (DNS) data.

Keywords: Pattern Recognition, POD, Coherent Structures, Low dimensional modelling.

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Authors: Jonas Engqvist, Per Hard af Segerstad, Birger Bring, Mathias Wallin

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A macroscopic constitutive equation is developed for a high-density cellulose insulation material with emphasis on the outof- plane stress relaxation behavior. A hypothesis is proposed where the total stress is additively composed by an out-of-plane visco-elastic isotropic contribution and an in-plane elastic orthotropic response. The theory is validated against out-of-plane stress relaxation, compressive experiments and in-plane tensile hysteresis, respectively. For large scale finite element simulations, the presented model provides a balance between simplicity and capturing the materials constitutive behaviour.

Keywords: Cellulose insulation materials, constitutive modelling, material characterisation, pressboard.

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Authors: Meng Hu, Lili Wang

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In this paper, based on linear matrix inequality (LMI), by using Lyapunov functional theory, the exponential stability criterion is obtained for a class of uncertain Takagi-Sugeno fuzzy Hopfield neural networks (TSFHNNs) with time delays. Here we choose a generalized Lyapunov functional and introduce a parameterized model transformation with free weighting matrices to it, these techniques lead to generalized and less conservative stability condition that guarantee the wide stability region. Finally, an example is given to illustrate our results by using MATLAB LMI toolbox.

Keywords: Hopfield neural network, linear matrix inequality, exponential stability, time delay, T-S fuzzy model.

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Authors: Yuan Zhang

Abstract:

Along with large population and great demands for urban development, Hong Kong serves as a typical high-density city with multiple altitudes, advanced three-dimensional traffic system, rich city open space, etc. This paper contributes to analyzing its complex urban form and evolution mechanism from three aspects of view, separately as time, space and buildings. Taking both horizontal and vertical dimension into consideration, this paper provides a perspective to explore the fascinating process of growing and space folding in the urban form of high-density city, also as a research reference for related high-density urban design.

Keywords: Evolution mechanism, high-density city, Hong Kong, urban form.

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Authors: Darren C-W. Tan, Partha Roy

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To determine if the murine insulinoma, β-TC-6, is a suitable substitute for primary pancreatic β-cells in the study of β- cell functional heterogeneity, we used three distinct functional assays to ascertain the cell line-s response to glucose or a glucose analog. These assays include: (i) a 2-NBDG uptake assay; (ii) a calcium influx assay, and; (iii) a quinacrine secretion assay. We show that a population of β-TC-6 cells endocytoses the glucose analog, 2- NBDG, at different rates, has non-uniform intracellular calcium ion concentrations and releases quinacrine at different rates when challenged with glucose. We also measured the Km for β-TC-6 glucose uptake to be 46.9 mM and the Vm to be 8.36 x 10-5 mmole/million cells/min. These data suggest that β-TC-6 might be used as an alternative to primary pancreatic β-cells for the study of glucose-dependent β-cell functional heterogeneity.

Keywords: 2-NBDG, Fura-2/AM, functional heterogeneity, quinacrine.

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Authors: Marinela Istrate, Ionel Muntele, Alexandru Bănică

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The authors propose the identification, analysis and prognosis of the quantitative and qualitative evolution of the elderly population in the functional urban areas. The present paper takes into account the analysis of some representative indicators (the weight of the elderly population, ageing index, dynamic index of economic ageing of productive population etc.) and the elaboration of an integrated indicator that would help differentiate the population ageing forms in the 48 functional urban areas that were defined based on demographic and social-economic criteria for all large and medium cities in Romania.

Keywords: Ageing, demographic transition, functional urban areas, spatial resilience.

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Authors: Serkan Narlı, Ahmet Z. Ozcelik

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The theory of rough sets is generalized by using a filter. The filter is induced by binary relations and it is used to generalize the basic rough set concepts. The knowledge representations and processing of binary relations in the style of rough set theory are investigated.

Keywords: Rough set, fuzzy set, membership function, knowledge representation and processing, information theory

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Authors: Han-hua Lu, Shun-yi Zhang, Yong Zheng, Ya-shi Wang, Li-juan Min

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From the perspective of system of systems (SoS) and emergent behaviors, this paper describes large scale application software systems, and proposes framework methods to further depict systems- functional and non-functional characteristics. Besides, this paper also specifically discusses some functional frameworks. In the end, the framework-s applications in system disintegrations, system architecture and stable intermediate forms are additionally dealt with in this in building, deployment and maintenance of large scale software applications.

Keywords: application software system, framework methods, system of systems, emergent behaviors

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Authors: Sim Hui Tee, Rodziah Atan, Abdul Azim Abd Ghani

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Inner class is a specialized class that defined within a regular outer class. It is used in some programming languages such as Java to carry out the task which is related to its outer class. The functional relatedness between inner class and outer class is always the main concern of defining an inner class. However, excessive use of inner class could sabotage the class cohesiveness. In addition, excessive inner class leads to the difficulty of software maintenance and comprehension. Our research aims at determining the minimum threshold for the functional relatedness of inner-outer class. Such minimum threshold is a guideline for removing or relocating the excessive inner class. Our research provides a feasible way for software developers to define inner classes which are functionally related to the outer class.

Keywords: Cohesion, functional relatedness of inner-outer class, inner class.

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Authors: Jan Newmarch

Abstract:

With the increasing spread of computers and the internet among culturally, linguistically and geographically diverse communities, issues of internationalization and localization and becoming increasingly important. For some of the issues such as different scales for length and temperature, there is a well-developed measurement theory. For others such as date formats no such theory will be possible. This paper fills a gap by developing a measurement theory for a class of scales previously overlooked, based on discrete and interval-valued scales such as spanner and shoe sizes. The paper gives a theoretical foundation for a class of data representation problems.

Keywords: Data representation, internationalisation, localisation, measurement theory.

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Authors: Mona Taheri

Abstract:

In this study, we examine multiple algebras and algebraic structures derived from them and by stating a theory on multiple algebras; we will show that the theory of multiple algebras is a natural extension of the theory of universal algebras. Also, we will treat equivalence relations on multiple algebras, for which the quotient constructed modulo them is a universal algebra and will study the basic relation and the fundamental algebra in question. In this study, by stating the characteristic theorem of multiple algebras, we show that the theory of multiple algebras is a natural extension of the theory of universal algebras.

Keywords: multiple algebras , universal algebras

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Authors: Ping He, Heng-You Lan, Gong-Quan Tan

Abstract:

The multidelays linear control systems described by difference differential equations are often studied in modern control theory. In this paper, the delay-independent stabilization algebraic criteria and the theorem of delay-independent stabilization for linear systems with multiple time-delays are established by using the Lyapunov functional and the Riccati algebra matrix equation in the matrix theory. An illustrative example and the simulation result, show that the approach to linear systems with multiple time-delays is effective.

Keywords: Linear system, Delay-independent stabilization, Lyapunovfunctional, Riccati algebra matrix equation.

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Authors: Hafeez Syed, Harit Naik

Abstract:

Reservoirs with high pressures and temperatures (HPHT) that were considered to be atypical in the past are now frequent targets for exploration. For downhole oilfield drilling tools and components, the temperature and pressure affect the mechanical strength. To address this issue, a finite element analysis (FEA) for 206.84 MPa (30 ksi) pressure and 165°C has been performed on the pressure housing of the measurement-while-drilling/logging-whiledrilling (MWD/LWD) density tool. The density tool is a MWD/LWD sensor that measures the density of the formation. One of the components of the density tool is the pressure housing that is positioned in the tool. The FEA results are compared with the experimental test performed on the pressure housing of the density tool. Past results show a close match between the numerical results and the experimental test. This FEA model can be used for extreme HPHT and ultra HPHT analyses, and/or optimal design changes.

Keywords: FEA, HPHT, M/LWD, Oil & Gas

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Authors: Nittaya Kerdprasop, Kittisak Kerdprasop

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Frequent patterns are patterns such as sets of features or items that appear in data frequently. Finding such frequent patterns has become an important data mining task because it reveals associations, correlations, and many other interesting relationships hidden in a dataset. Most of the proposed frequent pattern mining algorithms have been implemented with imperative programming languages such as C, Cµ, Java. The imperative paradigm is significantly inefficient when itemset is large and the frequent pattern is long. We suggest a high-level declarative style of programming using a functional language. Our supposition is that the problem of frequent pattern discovery can be efficiently and concisely implemented via a functional paradigm since pattern matching is a fundamental feature supported by most functional languages. Our frequent pattern mining implementation using the Haskell language confirms our hypothesis about conciseness of the program. The performance studies on speed and memory usage support our intuition on efficiency of functional language.

Keywords: Association, frequent pattern mining, functionalprogramming, pattern matching.

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Authors: N. Wang, Y. Pan, J. Zhou, J. Lei, X. Z. Yang

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Experimental investigations were made on the instability of supercritical kerosene flowing in active cooling channels. Two approaches were used to control the pressure in the channel. One is the back-pressure valve while the other is the venturi. In both conditions, a kind of low-frequency oscillation of pressure and temperature is observed. And the oscillation periods are calculated. By comparison with the flow time, it is concluded that the instability occurred in active cooling channels is probably one kind of density wave instability. And its period has no relationship with the cooling channel geometry, nor the pressure, but only depends on the flow time of kerosene in active cooling channels. When the mass flow rate, density and pressure drop couple with each other, the density wave instability will appear.

Keywords: scramjets, active cooling, instability, density wave

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Authors: A. Amar

Abstract:

A new model namely, the crystal model, has been modified to calculate radius and density distribution of light nuclei up to 8Be. The crystal model has been modified according to solid state physics which uses the analogy between nucleon distribution and atoms distribution in the crystal. The model has analytical analysis to calculate the radius where the density distribution of light nuclei has been obtained from the analogy of crystal lattice. The distribution of nucleons over crystal has been discussed in general form. The equation used to calculate binding energy was taken from the solid-state model of repulsive and attractive force. The numbers of the protons were taken to control repulsive force where the atomic number was responsible for the attractive force. The parameter has been calculated from the crystal model was found to be proportional to the radius of the nucleus. The density distribution of light nuclei was taken as a summation of two clusters distribution as in 6Li=alpha+deuteron configuration. A test has been done on the data obtained for radius and density distribution using double folding for d+6,7Li with M3Y nucleon-nucleon interaction. Good agreement has been obtained for both radius and density distribution of light nuclei. The model failed to calculate the radius of 9Be, so modifications should be done to overcome discrepancy.

Keywords: nuclear lattice, crystal model, light nuclei, nuclear density distributions

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Authors: Vanessa Vasconcelos, Mariza A. S. Bigonha

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Understanding and using the functional paradigm is a challenge for many programmers. Looking for logical errors in code may take a lot of a developer’s time when a program grows in size. In order to facilitate both processes, this paper presents HaskellFL, a tool that uses fault localization techniques to locate a logical error in Haskell code. The Haskell subset used in this work is sufficiently expressive for those studying Functional Programming to get immediate help debugging their code and to answer questions about key concepts associated with the functional paradigm. HaskellFL was tested against Functional Programming assignments submitted by students enrolled at the Functional Programming class at the Federal University of Minas Gerais and against exercises from the Exercism Haskell track that are publicly available in GitHub. This work also evaluated the effectiveness of two fault localization techniques, Tarantula and Ochiai, in the Haskell context. Furthermore, the EXAM score was chosen to evaluate the tool’s effectiveness, and results showed that HaskellFL reduced the effort needed to locate an error for all tested scenarios. The results also showed that the Ochiai method was more effective than Tarantula.

Keywords: Debug, fault localization, functional programming, Haskell.

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Authors: Manisha Chaudhary, Joydip Dhar, Govind Prasad Sahu

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A mathematical model is proposed considering the forest biomass density B(t), density of wood based industries W(t) and density of synthetic industries S(t). It is assumed that the forest biomass grows logistically in the absence of wood based industries, but depletion of forestry biomass is due to presence of wood based industries. The growth of wood based industries depends on B(t), while S(t) grows at a constant rate, independent of B(t). Further there is a competition between W(t) and S(t) according to market demand. The proposed model has four ecologically feasible steady states, namely, E1: forest biomass free and wood industries free equilibrium; E2: wood industries free equilibrium and two coexisting equilibria E∗1 , E∗2 . Behavior of the system near all feasible equilibria is analyzed using the stability theory of differential equations. In the proposed model, the natural depletion rate h1 is a crucial parameter and system exhibits Hopf-bifurcation about the non-trivial equilibrium with respect to h1. The analytical results are verified using numerical simulation.

Keywords: A mathematical model, Competition between wood based and synthetic industries, Hopf-bifurcation, Stability analysis.

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Authors: Lídia E. O. Cruz, Adriano P. C. Calvo, Renato J. Soares, Regiane A. Carvalho

Abstract:

Individuals with non-specific chronic low back pain may present altered movement patterns during functional activities. However, muscle behavior before and after performing a functional task with different load conditions is not yet fully understood. The aim of this study is to analyze lumbar muscle activity before and after performing the functional task of picking up and placing an object on the ground (with and without load) in individuals with nonspecific chronic low back pain. 20 subjects with nonspecific chronic low back pain and 20 healthy subjects participated in this study. A surface electromyography was performed in the ilio-costal, longissimus and multifidus muscles to evaluate lumbar muscle activity before and after performing the functional task of picking up and placing an object on the ground, with and without load. The symptomatic participants had greater lumbar muscle activation compared to the asymptomatic group, more evident in performing the task without load, with statistically significant difference (p = 0,033) between groups for the right multifidus muscle. This study showed that individuals with nonspecific chronic low back pain have higher muscle activation before and after performing a functional task compared to healthy participants.

Keywords: Chronic low back pain, functional task, lumbar muscles, muscle activity.

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Authors: Suman B. Chakraborty, Samir Banerjee

Abstract:

Stocking density is considered one of the important factors affecting fish growth. But, information related to impact of stocking density on growth performance of monosex tilapia population under the ecological conditions of Gangetic plains in West Bengal, India is limited. The aim of our study was to compare the growth potential of monosex tilapia at various stocking densities and to determine an ideal stocking density for culture of all-male monosex fish. The males were isolated by examination of genital papilla region and were stocked separately in 0.01 ha earthen ponds at different stocking densities (5000, 10000, 15000, 20000, 25000 and 30000 fingerlings/ha). It was found that the highest weight, length, daily weight gain, growth rate and protein content were observed for the 20000 fish/ha density class. Thus, culture of monosex tilapia at a density of 20000 fish/ha can be considered ideal for augmented production of the fish under Indian context.

Keywords: Growth potential, Nile tilapia, Pond culture, Stockingdensity.

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Authors: Rita C. Ramos

Abstract:

Medical Surgical Nursing is one of the major subjects in nursing. This study examined the validity and reliability of the achievement examination utilizing the Classical Test Theory and Item Response Theory. The study answered the following objectives specifically : ( a) To establish the validity and reliability of the achievement examination utilizing Classical Test Theory and Item Response Theory ; ( b ) To determine the dimensionality measure of items and ( c ) to compare the item difficulty and item discrimination of the Medical Surgical Nursing Achievement examination using Classical Test Theory ( CTT ) and Item Response Theory ( IRT ). The developed instrument was administered to fourth year nursing students (N= 136) of a private university in Manila. The findings yielded the following results: The achievement examination is reliable both using CTT and IRT. The findings indicate person and item statistics from two frameworks are quite alike. The achievement examination formed a unidimensional construct.

Keywords: Achievement Examination, Item Response Theory, Medical Surgical, Nursing.

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