Search results for: carbon-fluorine bond stability

Authors: Helder Shelton Abel Manguene, Giovanna Buonocore, Herminio Francisco Muiambo

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Paved roads are designed for 10-15 years of life. However, many asphalted roads suffer degradation before reaching their lifetime due to aging caused by load conditions and climatic factors. Oxidation is the main asphalt aging mechanism, which leads to a reduced bond between aggregate particles, increasing the potential for stripping and moisture damage, decreasing fatigue lifetime and reducing resistance to thermal cracking. To improve the performance of asphalt and mitigate these problems, modifiers such as polymers, oils and certain residues have been used. This work aims to study the influence of the addition of high-density polyethylene (HDPE) and engine oil on the thermal stability of asphalt in an oxidizing atmosphere. For the study, compositions containing asphalt, motor oil and HDPE were prepared, varying the concentration of the motor oil by 2.5%, 5%, 7.5% and 10% and keeping the HDPE concentration fixed at 5%. The results show that the pure asphalt sample is degraded in a single step that starts at approximately 311 ºC; All samples of modified asphalt except the one that contains 5% of motor oil have three degradation steps that start below the starting temperature of degradation of pure asphalt (about 250-300 ºC); The temperature of onset of degradation of the modified asphalt is shown to decrease as the concentration of the motor oil increases, suggesting a slight loss of thermal stability of the asphalt as the quantity of the motor oil increases.

Keywords: Asphalt, DTG, engine oil, HDPE, TGA

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Authors: Oludamilare Bode Adewuyi, Yanxia Sun, Isaiah Gbadegesin Adebayo

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Voltage stability analysis is crucial to the reliable and economic operation of power systems. The power system of developing nations is more susceptible to failures due to the continuously increasing load demand, which is not matched with generation increase and efficient transmission infrastructures. Thus, most power systems are heavily stressed, and the planning of extra generation from distributed generation sources needs to be efficiently done so as to ensure the security of the power system. Some voltage stability index-based approach for DG siting has been reported in the literature. However, most of the existing voltage stability indices, though sufficient, are found to be inaccurate, especially for overloaded power systems. In this paper, the performance of a relatively different approach using a line voltage stability margin indicator, which has proven to have better accuracy, has been presented and compared with a conventional line voltage stability index for DG siting using the Nigerian 28 bus system. Critical boundary index (CBI) for voltage stability margin estimation was deployed to identify suitable locations for DG placement, and the performance was compared with DG placement using the Novel Line Stability Index (NLSI) approach. From the simulation results, both CBI and NLSI agreed greatly on suitable locations for DG on the test system; while CBI identified bus 18 as the most suitable at system overload, NLSI identified bus 8 to be the most suitable. Considering the effect of the DG placement at the selected buses on the voltage magnitude profile, the result shows that the DG placed on bus 18 identified by CBI improved the performance of the power system better.

Keywords: voltage stability analysis, voltage collapse, voltage stability index, distributed generation

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Authors: Yin-Yann Chen, Tzu-Ling Chen

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This study presents the case of an actual Taiwanese semiconductor assembly and testing manufacturer. Three major bottleneck manufacturing processes, namely, die bond, wire bond, and molding, are analyzed to determine how to use finite resources to achieve the optimal capacity allocation. A medium-term capacity allocation planning model is developed by considering the optimal total profit to satisfy the promised volume demanded by customers and to obtain the best migration decision among production lines for machines and tools. Finally, sensitivity analysis based on the actual case is provided to explore the effect of various parameter levels.

Keywords: capacity planning, capacity allocation, machine migration, resource configuration

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Authors: S. A. Gayvoronsky, T. A. Ezangina

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The robust control system objects with interval-undermined parameters is considers in this paper. Initial information about the system is its characteristic polynomial with interval coefficients. On the basis of coefficient estimations of quality indices and criterion of the maximum stability degree, the methods of synthesis of a robust regulator parametric is developed. The example of the robust stabilization system synthesis of the rope tension is given in this article.

Keywords: interval polynomial, controller synthesis, analysis of quality factors, maximum degree of stability, robust degree of stability, robust oscillation, system accuracy

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Authors: Arcady Ponosov, Ramazan Kadiev

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Input-to-State Stability (ISS) is widely used in deterministic control theory but less known in the stochastic case. Roughly speaking, the theory explains when small perturbations of the right-hand sides of the system on the entire semiaxis cause only small changes in the solutions of the system, again on the entire semiaxis. This property is crucial in many applications. In the report, we explain how to define and study ISS for systems of linear stochastic differential equations with or without delays. The central result connects ISS with the property of Lyapunov stability. This relationship is well-known in the deterministic setting, but its stochastic version is new. As an application, a method of studying asymptotic Lyapunov stability for stochastic delay equations is described and justified. Several examples are provided that confirm the efficiency and simplicity of the framework.

Keywords: asymptotic stability, delay equations, operator methods, stochastic perturbations

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Authors: Sumit Kumar, Sunil Kumar, Chandan Deep Singh

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This paper presents modeling and simulation of flexible robot in an underwater environment. The underwater environment completely contrasts with ground or space environment. The robot in an underwater situation is subjected to various dynamic forces like buoyancy forces, hydrostatic and hydrodynamic forces. The underwater robot is modeled as Rayleigh beam. The developed model further allows estimating the deflection of tip in two directions. The complete dynamics of the underwater robot is analyzed, which is the main focus of this investigation. The control of robot trajectory is not discussed in this paper. Simulation is performed using Symbol Shakti software.

Keywords: bond graph modeling, dynamics. modeling, rayleigh beam, underwater robot

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Authors: Grienggrai Rajchakit

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This paper is concerned with the exponential stability of switched linear systems with interval time-varying delays. The time delay is any continuous function belonging to a given interval, in which the lower bound of delay is not restricted to zero. By constructing a suitable augmented Lyapunov-Krasovskii functional combined with Leibniz-Newton's formula, a switching rule for the exponential stability of switched linear systems with interval time-varying delays and new delay-dependent sufficient conditions for the exponential stability of the systems are first established in terms of LMIs. Finally, some examples are exploited to illustrate the effectiveness of the proposed schemes.

Keywords: exponential stability, hybrid systems, time-varying delays, lyapunov-krasovskii functional, leibniz-newton's formula

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Authors: P. Singh, S. Mittal

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Stability of slope in Chamoli Distt. near River Alaknanda in Uttarakhand is essential to safeguard the infrastructure of the slope where a dam is proposed to be built near this slope. Every year the areas near the slope have been facing severe landslides (small or big) due to intensive precipitation inflicting substantial damages as per Geological Survey of India records. The stability analysis of the slope under static and pseudo static conditions are presented in this study by using FEM software PHASE2. As per the earthquake zonation map of India, the slope is found in zone V, and hence, pseudo static stability of slope has been performed considering pseudo static analysis. For analysing the slope Mohr-Coulomb shear strength criteria is adopted for soil material and self-drilling anchors are modelled as bolts with parameters like modulus of elasticity, diameter of anchors and peak pull-out resistance of the anchors with the soil present there. The slope is found to be unstable under pseudo static conditions with computed factor of safety= 0.93. Stability is provided to the slope by using Self Drilling Anchors (SDA) which gives factor of safety= 1.15 under pseudo static condition.

Keywords: FEM, pseudo static, self-drilling anchors, slope stability

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Authors: Mustafa Saeed Omar

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The formula which contains the maximum increase of mean bond length, melting entropy and critical particle radius is used to calculate lattice volume in nanoscale size crystals of Ga₂Se₃. This compound belongs to the binary group of III₂VI₃. The critical radius is calculated from the values of the first surface atomic layer height which is equal to 0.336nm. The size-dependent mean bond length is calculated by using an equation-free from fitting parameters. The size-dependent lattice parameter then is accordingly used to calculate the size-dependent lattice volume. The lattice size in the nanoscale region increases to about 77.6 A³, which is up to four times of its bulk state value 19.97 A³. From the values of the nanosize scale dependence of lattice volume, the nanoscale size dependence of melting temperatures is calculated. The melting temperature decreases with the nanoparticles size reduction, it becomes zero when the radius reaches to its critical value. Bulk melting temperature for Ga₂Se₃, for example, has values of 1293 K. From the size-dependent melting temperature and mean bond length, the size-dependent lattice thermal expansion is calculated. Lattice thermal expansion decreases with the decrease of nanoparticles size and reaches to its minimum value as the radius drops down to about 5nm.

Keywords: Ga₂Se₃, lattice volume, lattice thermal expansion, melting point, nanoparticles

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Authors: Nicholas B. Beck, Thomas E. Albrecht-Schönzart

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High-pressure results in decreases in the bond lengths of metal-ligand bonds, which has proven to be incredibly informative in uncovering differences in bonding between lanthanide and actinide complexes. The degree of f-electron contribution to the metal ligand bonds has been observed to increase under pressure by a far greater degree in the actinides than the lanthanides, as revealed by spectroscopic studies. However, the actual changes in bond lengths have yet to be quantified, although computationally predicted. By using high-pressure crystallographic techniques, crystal structures of lanthanide complexes have been obtained at pressures up to 5 GPa for both hard and soft-donor ligands. These studies have revealed some unpredicted changes in the coordination environment as well as provided experimental support to computational results

Keywords: crystallography, high-pressure, lanthanide, materials

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Authors: N. Chérif, T. Allaoui, M. Benasla, H. Chaib

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Industrialization and population growth are the prime factors for which the consumption of electricity is steadily increasing. Thus, to have a balance between production and consumption, it is necessary at first to increase the number of power plants, lines and transformers, which implies an increase in cost and environmental degradation. As a result, it is now important to have mesh networks and working close to the limits of stability in order to meet these new requirements. The transient stability studies involve large disturbances such as short circuits, loss of work or production group. The consequence of these defects can be very serious, and can even lead to the complete collapse of the network. This work focuses on the regulation means that networks can help to keep their stability when submitted to strong disturbances. The magnetic energy storage-based superconductor (SMES) comprises a superconducting coil short-circuited on it self. When such a system is connected to a power grid is able to inject or absorb the active and reactive power. This system can be used to improve the stability of power systems.

Keywords: short-circuit, power oscillations, multiband PSS, power system, SMES, transient stability

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Authors: Jui-Pin Hung, Qiao-Wen Chang, Kung-Da Wu, Yong-Run Chen

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This study was aimed to investigate the machining stability of a spindle tool with different preloaded amount. To this end, the vibration tests were conducted on the spindle unit with different preload to assess the dynamic characteristics and machining stability of the spindle unit. Current results demonstrate that the tool tip frequency response characteristics and the machining stabilities in X and Y direction are affected to change for spindle with different preload. As can be found from the results, a high preloaded spindle tool shows higher limited cutting depth at mid position, while a spindle with low preload shows a higher limited depth. This implies that the machining stability of spindle tool system is affected to vary by the machine frame structure. Besides, such an effect is quite different and varied with the preload of the spindle.

Keywords: bearing preload, dynamic compliance, machining stability, spindle

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Authors: Natalina, Hwai Chyuan Onga, W. T. Chonga

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Oxidation stability of biodiesel is very important in fuel handling especially for remote location of biodiesel application. Variety of feedstocks and biodiesel production process resulted many variation of biodiesel oxidation stability. The current study relates to investigation of the impact of fatty acid composition that caused by natural and production process of calophyllum inophyllum palm oil methyl ester that correlated with improvement of biodiesel oxidation stability. Firstly, biodiesel was produced from crude oil of palm oil, calophyllum inophyllum and mixing of calophyllum inophyllum and palm oil. The production process of calophyllum inophyllum palm oil methyl ester (CIPOME) was divided by including washing process and without washing. Secondly, the oxidation stability was measured from the palm oil methyl ester (POME), calophyllum inophyllum methyl ester (CIME), CIPOME with washing process and CIPOME without washing process. Then, in order to find the differences of fatty acid compositions all of the biodiesels were measured by gas chromatography analysis. It was found that mixing calophyllum inophyllum into palm oil increased the oxidation stability. Washing process influenced the CIPOME fatty acid composition, and reduction of washing process during the production process gave significant oxidation stability number of CIPOME (38 h to 114 h).

Keywords: biodiesel, oxidation stability, calophyllum inophyllum, water content

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Authors: Wali Ullah, Muhammad Nishat

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The study investigates the extent to which the so called Nelson-Siegel model (DNS) and its extended version that accounts for time varying volatility (DNS-EGARCH) can optimally fit the yield curve and predict its future path in the context of an emerging economy. For the in-sample fit, both models fit the curve remarkably well even in the emerging markets. However, the DNS-EGARCH model fits the curve slightly better than the DNS. Moreover, both specifications of yield curve that are based on the Nelson-Siegel functional form outperform the benchmark VAR forecasts at all forecast horizons. The DNS-EGARCH comes with more precise forecasts than the DNS for the 6- and 12-month ahead forecasts, while the two have almost similar performance in terms of RMSE for the very short forecast horizons.

Keywords: yield curve, forecasting, emerging markets, Kalman filter, EGARCH

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Authors: C. S. Bianca Sabrina, N. Egidio Raimundo, L. Alexandre Baratella, C. H. João Paulo

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This paper aims to present a study, with the theoretical concepts and applications of the Quadcopter, using the MATLAB simulator. In order to use this tool, the study of the stability of the drone through a Proportional - Integral - Derivative (PID) controller will be presented. After the stability study, some tests are done on the simulator and its results will be presented. From the mathematical model, it is possible to find the Newton-Euler angles, so that it is possible to stabilize the quadcopter in a certain position in the air, starting from the ground. In order to understand the impact of the controllers gain values on the stabilization of the Euler-Newton angles, three conditions will be tested with different controller gain values.

Keywords: controllers, drones, quadcopter, stability

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Authors: Mohamed Amarouayache, Badia Amrouche, Gharbi Akila, Boukadoume Mohamed

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This work is devoted to the modeling of DC-DC converter (boost) used for MPPT applications to set conditions of stability. For this, we establish a linear mathematical model of the DC-DC converter with an average small signal model. This model has allowed us to apply conventional linear methods of automation. A mathematical relationship between the duty cycle and the voltage of the panel has been set up. With this relationship we specify the conditions of the stability in closed-loop depending on the system parameters (the elements of storage capacity and inductance, PWM control).

Keywords: MPPT, PWM, stability, criterion of Routh, average small signal model

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Authors: B. Noruziaan, A. Shvarzman, R. Leahy

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An innovative flooring underlayment was produced and tested. The composite system is made of common OSB boards and a layer of eco-friendly non-cement gypsum based material (GeoGypTM). It was found that the shear bond between the two materials is sufficient to secure the composite interaction between the two. The very high compressive strength and relatively high tensile strength of the non-cement based component together with its high modulus of elasticity provides enough strength and stiffness for the composite product to cover wider spacing between the joists. The initial findings of this study indicate that with joist spacing as wide as 800 mm, the flooring system provides enough strength without compromising the serviceability requirements of the building codes.

Keywords: Composite, floor deck, gypsum based, lumber joist, non-cement, oriented strandboard, shear bond

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Authors: F. Rahimi Dehgolan, S. E. Khadem, S. Bab, M. Najafee

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Nowadays, using rotating systems like shafts and disks in industrial machines have been increased constantly. Dynamic stability is one of the most important factors in designing rotating systems. In this study, linear frequencies and stability of a coupled continuous flexible rotor-disk-blades system are studied. The Euler-Bernoulli beam theory is utilized to model the blade and shaft. The equations of motion are extracted using the extended Hamilton principle. The equations of motion have been simplified using the Coleman and complex transformations method. The natural frequencies of the linear part of the system are extracted, and the effects of various system parameters on the natural frequencies and decay rates (stability condition) are clarified. It can be seen that the centrifugal stiffening effect applied to the blades is the most important parameter for stability of the considered rotating system. This result highlights the importance of considering this stiffing effect in blades equation.

Keywords: rotating shaft, flexible blades, centrifugal stiffness, stability

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Authors: Vikrant Gupta, Amrit Goswami

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The fixed income market forms the basis of the modern financial market. All other assets in financial markets derive their value from the bond market. Owing to its over-the-counter nature, corporate bonds have relatively less data publicly available and thus is researched upon far less compared to Equities. Bond price prediction is a complex financial time series forecasting problem and is considered very crucial in the domain of finance. The bond prices are highly volatile and full of noise which makes it very difficult for traditional statistical time-series models to capture the complexity in series patterns which leads to inefficient forecasts. To overcome the inefficiencies of statistical models, various machine learning techniques were initially used in the literature for more accurate forecasting of time-series. However, simple machine learning methods such as linear regression, support vectors, random forests fail to provide efficient results when tested on highly complex sequences such as stock prices and bond prices. hence to capture these intricate sequence patterns, various deep learning-based methodologies have been discussed in the literature. In this study, a recurrent neural network-based deep learning model using long short term networks for prediction of corporate bond prices has been discussed. Long Short Term networks (LSTM) have been widely used in the literature for various sequence learning tasks in various domains such as machine translation, speech recognition, etc. In recent years, various studies have discussed the effectiveness of LSTMs in forecasting complex time-series sequences and have shown promising results when compared to other methodologies. LSTMs are a special kind of recurrent neural networks which are capable of learning long term dependencies due to its memory function which traditional neural networks fail to capture. In this study, a simple LSTM, Stacked LSTM and a Masked LSTM based model has been discussed with respect to varying input sequences (three days, seven days and 14 days). In order to facilitate faster learning and to gradually decompose the complexity of bond price sequence, an Empirical Mode Decomposition (EMD) has been used, which has resulted in accuracy improvement of the standalone LSTM model. With a variety of Technical Indicators and EMD decomposed time series, Masked LSTM outperformed the other two counterparts in terms of prediction accuracy. To benchmark the proposed model, the results have been compared with traditional time series models (ARIMA), shallow neural networks and above discussed three different LSTM models. In summary, our results show that the use of LSTM models provide more accurate results and should be explored more within the asset management industry.

Keywords: bond prices, long short-term memory, time series forecasting, empirical mode decomposition

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Authors: E. Popov, N. Yorino, Y. Zoka, Y. Sasaki, H. Sugihara

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This paper discusses the performance of critical trajectory method (CTrj) for power system transient stability analysis under various loading settings and heavy fault condition. The method obtains Controlling Unstable Equilibrium Point (CUEP) which is essential for estimation of power system stability margins. The CUEP is computed by applying the CTrjto the boundary controlling unstable equilibrium point (BCU) method. The Proposed method computes a trajectory on the stability boundary that starts from the exit point and reaches CUEP under certain assumptions. The robustness and effectiveness of the method are demonstrated via six power system models and five loading conditions. As benchmark is used conventional simulation method whereas the performance is compared with and BCU Shadowing method.

Keywords: power system, transient stability, critical trajectory method, energy function method

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Authors: Burak Yildirim, Muhsin Tunay Gençoğlu

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A microgrid (MG) is a small power grid composed of localized medium or low level power generation, storage systems, and loads. In this paper, the effects of a MG on power systems voltage stability are shown. The MG model, designed to demonstrate the effects of the MG, was applied to the IEEE 14 bus power system which is widely used in power system stability studies. Eigenvalue and modal analysis methods were used in simulation studies. In the study results, it is seen that MGs affect system voltage stability positively by increasing system voltage instability limit value for buses of a power system in which MG are placed.

Keywords: eigenvalue analysis, microgrid, modal analysis, voltage stability

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Authors: Jui-Pui Hung, Yong-Run Chen, Wei-Cheng Shih, Shen-He Tsui, Kung-Da Wu

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This paper presents the effect on the tooling conditions on the machining stabilities of a milling machine tool. The machining stability was evaluated in different feeding direction in the X-Y plane, which was referred as the orientation-dependent machining stability. According to the machining mechanics, the machining stability was determined by the frequency response function of the cutter. Thus, we first conducted the vibration tests on the spindle tool of the milling machine to assess the tool tip frequency response functions along the principal direction of the machine tool. Then, basing on the orientation dependent stability analysis model proposed in this study, we evaluated the variation of the dynamic characteristics of the spindle tool and the corresponding machining stabilities at a specific feeding direction. Current results demonstrate that the stability boundaries and limited axial cutting depth of a specific cutter were affected to vary when it was fixed in the tool holder with different overhang length. The flute of the cutter also affects the stability boundary. When a two flute cutter was used, the critical cutting depth can be increased by 47 % as compared with the four flute cutter. The results presented in study provide valuable references for the selection of the tooling conditions for achieving high milling performance.

Keywords: tooling condition, machining stability, milling machine, chatter

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Authors: Abid Fida Masih

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Forced degradation study of Rifaximin was conducted to determine the stability indicating potential of HPLC testing method for detection of Rifaximin in formulated tablets to be employed for quality control and stability testing. The questioned method applied with mobile phase methanol: water (70:30), 5µm, 250 x 4.6mm, C18 column, wavelength 293nm and flow rate of 1.0 ml/min. Forced degradation study was performed under oxidative, acidic, basic, thermal and photolytic conditions. The applied method successfully determined the degradation products after acidic and basic degradation without interfering with Rifaximin detection. Therefore, the method was said to be stability indicating and can be applied for quality control and stability testing of Rifaxmin tablets during its shelf life.

Keywords: forced degradation, high-performance liquid chromatography, method validation, rifaximin, stability indicating method

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Authors: Rahul S. Raj

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Electro-mechanical impedance technique is a recently developed non-destructive method for structural health monitoring. This system comprises of piezo electric patch, bonded to the structure using an adhesive/epoxy and electrically excited to determine the health of the component. The subjected electric field actuates the PZT patch harmonically and imparts a force on the host structure. The structural response thus produced by the host component is in the form of peaks and valleys which further shows the admittance signatures of the structure for the given excitation frequency. Adhesives have the capability to change the structural signatures, in EMI technique, by transforming conductance and susceptance signatures. The static approximation provide a justifiable result where adhesive bond lines are thin and stiff. The epoxy adhesive bonds limits design flexibility due to poor bond strengths, hence to enhance the performance of the joints, a new technique is developed for joining PZT, i.e. the alloy bonding technique. It is a metallic joining compound which contains many active elements including Titanium, that reacts with the tenacious surface films of the ceramic and composites to create excellent bonds. This alloy-based bonding technique will be used for better strain interaction and rigorous stress transfer between PZT patch and the host structure.

Keywords: EMI technique, conductance, susceptance, admittance, alloy bonding

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Authors: S. Limpattayanate, M. Hunsom

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A comparison of activity and stability of the as-formed Pt/C, Pt-Co, and Pt-Pd/C electrocatalysts, prepared by a combined approach of impregnation and seeding, was performed. According to the activity test in a single proton exchange membrane (PEM) fuel cell, the oxygen reduction reaction (ORR) activity of the Pt-M/C electro catalyst was slightly lower than that of Pt/C. The j0.9 V and E10 mA/cm2 of the as-prepared electrocatalysts increased in the order of Pt/C>Pt-Co/C>Pt-Pd/C. However, in the medium-to-high current density region, Pt-Pd/C exhibited the best performance. With regard to their stability in a 0.5 M H2SO4 electrolyte solution, the electro chemical surface area decreased as the number of rounds of repetitive potential cycling increased due to the dissolution of the metals within the catalyst structure. For long-term measurement, Pt-Pd/C was the most stable than the other three electrocatalysts.

Keywords: ORR activity, stability, Pt-based electrocatalysts, PEM fuel cell

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Authors: Xiao Zhou, Jianlin Cheng

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A single amino acid mutation can have a significant impact on the stability of protein structure. Thus, the prediction of protein stability change induced by single site mutations is critical and useful for studying protein function and structure. Here, we presented a deep learning network with the dropout technique for predicting protein stability changes upon single amino acid substitution. While using only protein sequence as input, the overall prediction accuracy of the method on a standard benchmark is >85%, which is higher than existing sequence-based methods and is comparable to the methods that use not only protein sequence but also tertiary structure, pH value and temperature. The results demonstrate that deep learning is a promising technique for protein stability prediction. The good performance of this sequence-based method makes it a valuable tool for predicting the impact of mutations on most proteins whose experimental structures are not available. Both the downloadable software package and the user-friendly web server (DNpro) that implement the method for predicting protein stability changes induced by amino acid mutations are freely available for the community to use.

Keywords: bioinformatics, deep learning, protein stability prediction, biological data mining

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Authors: Abdulrahman Abdulrahman, Abir Abdulrahman

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The stability of slopes of earthen embankments is usually examined by Swedish slip circle method or the slices method. The factor of safety against sliding using Fellenius procedure depends upon the angle formed by the arc of sliding at the center ψ and the radius of the slip circle r. The values of both mentioned parameters ψ and r aren't precisely predicted because they are measured from the drawing. In this paper, analytical formulae were derived for finding the exact values of both ψ and r. Also this paper presents the different conditions of intersections the slip circle with the body of an earthen dam and the coordinate of intersection points. Numerical examples are chosen for demonstration the proposed solution

Keywords: earthen dams stability, , earthen embankments stability, , Fellenius method, hydraulic structures, , side slopes stability, , slices method, Swedish slip circle

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Authors: Farah Marsusi, Mohammad Qasemnazhand

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Density-functional theory (DFT) was applied to investigate the geometry and electronic properties H-terminated Si-fullerene (Si-fullerane). Natural bond orbital (NBO) analysis confirms sp3 hybridization nature of Si-Si bonds in Si-fulleranes. Quantum confinement effect (QCE) does not affect band gap (BG) so strongly in the size between 1 to 1.7 nm. In contrast, the geometry and symmetry of the cage have significant influence on BG. In contrast to their carbon analogues, pentagon rings increase the stability of the cages. Functionalized Si-cages are stable and can be chemically very active. The electronic properties are highly sensitive to the surface chemistry via functionalization with different chemical groups. As a result, BGs and chemical activities of these cages can be drastically tuned through the chemistry of the surface.

Keywords: density functional theory, sila-fullerens, NBO analysis, opto-electronic properties

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Authors: I-Ling Chang, Jer-An Chen

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The elastic properties and fracture of two-dimensional graphene were calculated purely from the atomic bonding (stretching and bending) based on molecular mechanics method. Considering the representative unit cell of graphene under various loading conditions, the deformations of carbon bonds and the variations of the interlayer distance could be realized numerically under the geometry constraints and minimum energy assumption. In elastic region, it was found that graphene was in-plane isotropic. Meanwhile, the in-plane deformation of the representative unit cell is not uniform along armchair direction due to the discrete and non-uniform distributions of the atoms. The fracture of graphene could be predicted using fracture criteria based on the critical bond length, over which the bond would break. It was noticed that the fracture behavior were directional dependent, which was consistent with molecular dynamics simulation results.

Keywords: energy minimization, fracture, graphene, molecular mechanics

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Authors: Tahani Amutairi, Paul May, Neil Allan

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Many properties of semiconductor materials (mechanical, electronic, magnetic, and optical) can be significantly modified by introducing a point defect. Diamond offers extraordinary properties as a semiconductor, and doping seems to be a viable method of solving the problem associated with the fabrication of diamond-based electronic devices in order to exploit those properties. The dopants are believed to play a significant role in reducing the energy barrier to conduction and controlling the mobility of the carriers and the resistivity of the film. Although it has been proven that the n-type diamond semiconductor can be obtained with phosphorus doping, the resulting ionisation energy and mobility are still inadequate for practical application. Theoretical studies have revealed that this is partly because the effects of the many phosphorus atoms incorporated in the diamond lattice are compensated by acceptor states. Using spin-polarised hybrid density functional theory and a supercell approach, we explored the effects of bonding one N atom to a P in adjacent substitutional sites in diamond. A range of hybrid functional, including HSE06, B3LYP, PBE0, PBEsol0, and PBE0-13, were used to calculate the formation, binding, and ionisation energies, in order to explore the solubility and stability of the point defect. The equilibrium geometry and the magnetic and electronic structures were analysed and presented in detail. The defect introduces a unique reconstruction in a diamond where one of the C atoms coordinated with the N atom involved in the elongated C-N bond and creates a new bond with the P atom. The simulated infrared spectra of phosphorus-nitrogen defects were investigated with different supercell sizes and found to contain two sharp peaks at the edges of the spectrum, one at a high frequency 1,379 cm⁻¹ and the second appearing at the end range, 234 cm⁻¹, as obtained with the largest supercell (216).

Keywords: DFT, HSE06, B3LYP, PBE0, PBEsol0, PBE0-13

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