Search results for: polar molecule impurities

Authors: Mabrak Samir

Abstract:

The motor performance created by permanent magnetic in a slotless air-gap of a surface mounted permanent-magnet synchronous motor with non magnetic rotor and either sinusoidal or mixed (quasi-Halbatch) magnetization is presented in this paper using polar coordinates. The analysis works for both internal and external rotor motor topologies, The effect of stator slots is introduced by modulating the magnetic field distribution in the slotless stator by the complex relative air-gap permeance, calculated from the conformal transformation of the slot geometry. We compare predicted results of flux density distribution and cogging torque with those obtained by finite-element analysis.

Keywords: air-cored, cogging torque, finite element magnetic field, permanent-magnet

Procedia PDF Downloads 371

Authors: Jana Rejková, Marie Kudrnová

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This paper deals with the research of materials for one of the types of reactors IV. generation - reactor with molten salts. One of the advantages of molten salts applied as a coolant in reactors is the ability to operate at relatively low pressures, as opposed to cooling with water or gases. Compared to liquid metal cooling, which also allows lower operating pressures, salt melts are less prone to chemical reactions. The service life of the construction materials used is limited by the operating temperatures of the reactor and the content of impurities in the salts. For the research of corrosion resistance, an experimental device was designed and assembled, enabling exposure at high temperatures without access to oxygen in a flowing atmosphere of inert gas. Nickel alloys Inconel 601, 617, and 625 were tested in a mixture of chloride salts LiCl – KCl (58,2 - 41,8 wt. %). The experiment showed high resistance of the materials used and based on the results and XPS analysis, other construction materials were proposed for the experiments.

Keywords: molten salt, corrosion, nuclear reactor, nickel alloy

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Authors: Shahrazed Medeghri, Saad Hamzaoui, Mokhtar Zerdali

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The metallurgical grade silicon (MG-Si) is obtained from the reduction of silica (SiO₂) in an induction furnace or an electric arc furnace. Impurities inherent in reduction process also depend on the quality of the raw material used. Among the applications of the silicon, it is used as a substrate for the photovoltaic conversion of solar energy and this conversion is wider as the purity of the substrate is important. Research is being done where the purpose is looking for new methods of manufacturing and purification of silicon, as well as new materials that can be used as substrates for the photovoltaic conversion of light energy. In this research, the technique of production of silicon in an induction furnace, using a high vacuum for fusion. Diatomaceous Silica (SiO2) used is 99 mass% initial purities, the carbon used is 6N of purity and the particle size of 63μm as starting materials. The final achieved purity of the material was above 50% by mass. These results demonstrate that this method is a technically reliable, and allows obtaining a better return on the amount 50% of silicon.

Keywords: induction furnaces, amorphous silica, carbon microstructure, silicon

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Authors: Vedanki Khandenwal, Pawan Srivastava, Kartick Tarafder, Subhasis Ghosh

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We present here the experimental realization of controlled doping of graphene monolayers through charge transfer by trapping selected organic molecules between the graphene layer and underlying substrates. This charge transfer between graphene and trapped molecule leads to controlled n-type or p-type doping in monolayer graphene (MLG), depending on whether the trapped molecule acts as an electron donor or an electron acceptor. Doping controllability has been validated by a shift in corresponding Raman peak positions and a shift in Dirac points. In the transfer characteristics of field effect transistors, a significant shift of Dirac point towards positive or negative gate voltage region provides the signature of p-type or n-type doping of graphene, respectively, as a result of the charge transfer between graphene and the organic molecules trapped within it. In order to facilitate the charge transfer interaction, it is crucial for the trapped molecules to be situated in close proximity to the graphene surface, as demonstrated by findings in Raman and infrared spectroscopies. However, the mechanism responsible for this charge transfer interaction has remained unclear at the microscopic level. Generally, it is accepted that the dipole moment of adsorbed molecules plays a crucial role in determining the charge-transfer interaction between molecules and graphene. However, our findings clearly illustrate that the doping effect primarily depends on the reactivity of the constituent atoms in the adsorbed molecules rather than just their dipole moment. This has been illustrated by trapping various molecules at the graphene−substrate interface. Dopant molecules such as acetone (containing highly reactive oxygen atoms) promote adsorption across the entire graphene surface. In contrast, molecules with less reactive atoms, such as acetonitrile, tend to adsorb at the edges due to the presence of reactive dangling bonds. In the case of low-dipole moment molecules like toluene, there is a lack of substantial adsorption anywhere on the graphene surface. Observation of (i) the emergence of the Raman D peak exclusively at the edges for trapped molecules without reactive atoms and throughout the entire basal plane for those with reactive atoms, and (ii) variations in the density of attached molecules (with and without reactive atoms) to graphene with their respective dipole moments provides compelling evidence to support our claim. Additionally, these observations were supported by first principle density functional calculations.

Keywords: graphene, doping, charge transfer, liquid phase exfoliation

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Authors: Jiraporn Rojtinnakorn

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ICAM-2 (intercellular adhesion molecule 2) or CD102 (Cluster of Differentiation 102) is type I trans-membrane glycoproteins, composing 2-9 immunoglobulin-like C2-type domains. ICAM-2 plays the particular role in immune response and cell surveillance. It is concerned in innate and specific immunity, cell survival signal, apoptosis, and anticancer. EST clone of ICAM-2, from P. gigas blood cell EST libraries, showed high identity to human ICAM-2 (92%) with conserve region of ICAM N-terminal domain and part of Ig superfamily. Gene and protein of ICAM-2 has been founded in mammals. This is the first report of ICAM-2 in fish.

Keywords: ICAM-2, CD102, Pangasianodon gigas, antitumor

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Authors: Yasser Ahmed Mahmoud Ali Helal

Abstract:

The use of CAD (Computer Aided Design) technology is ubiquitous in the architecture, engineering and construction (AEC) industry. This has led to its inclusion in the curriculum of architecture schools in Nigeria as an important part of the training module. This article examines the ethical issues involved in implementing CAD (Computer Aided Design) content into the architectural education curriculum. Using existing literature, this study begins with the benefits of integrating CAD into architectural education and the responsibilities of different stakeholders in the implementation process. It also examines issues related to the negative use of information technology and the perceived negative impact of CAD use on design creativity. Using a survey method, data from the architecture department of University was collected to serve as a case study on how the issues raised were being addressed. The article draws conclusions on what ensures successful ethical implementation. Millions of people around the world suffer from hepatitis C, one of the world's deadliest diseases. Interferon (IFN) is treatment options for patients with hepatitis C, but these treatments have their side effects. Our research focused on developing an oral small molecule drug that targets hepatitis C virus (HCV) proteins and has fewer side effects. Our current study aims to develop a drug based on a small molecule antiviral drug specific for the hepatitis C virus (HCV). Drug development using laboratory experiments is not only expensive, but also time-consuming to conduct these experiments. Instead, in this in silicon study, we used computational techniques to propose a specific antiviral drug for the protein domains of found in the hepatitis C virus. This study used homology modeling and abs initio modeling to generate the 3D structure of the proteins, then identifying pockets in the proteins. Acceptable lagans for pocket drugs have been developed using the de novo drug design method. Pocket geometry is taken into account when designing ligands. Among the various lagans generated, a new specific for each of the HCV protein domains has been proposed.

Keywords: drug design, anti-viral drug, in-silicon drug design, hepatitis C virus (HCV) CAD (Computer Aided Design), CAD education, education improvement, small-size contractor automatic pharmacy, PLC, control system, management system, communication

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Authors: Khaled Khaladi, Rafika Bibi, Hind Mokrane, Boubekeur Nadjemi

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Sorghum (Sorghum bicolor (L.) Moench) is an important cereal crop grown in the semi-arid tropics of Africa and Asia due to its drought tolerance. Sorghum grain has protein content varying from 6 to 18%, with an average of 11%, Sorghum proteins can be broadly classified into prolamin and non-prolamin proteins. Kafirins, the major storage proteins, are classified as prolamins, and as such, they contain high levels of proline and glutamine and are soluble in non-polar solvents such as aqueous alcohols. Kafirins account for 77 to 82% of the protein in the endosperm, whereas non-prolamin proteins (namely, albumins, globulins, and glutelins) make up about 30% of the proteins. To optimize the extraction of sorghum proteins, several variables were examined: detergent type and concentration, reducing agent type and concentration, and buffer pH and concentration. Samples were quantified and characterized by RP-HPLC.

Keywords: sorghum, protein extraction, detergent, food science

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Authors: Mme Hamani Née Guessas Ghaniya

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The transport is the base of the development of the exchanges and the business, being both a recognized determiner of the economic and social development. The development of the transport is in the center of the big challenges of development of countries, but it is also at the heart of big contradictions, since we integrate the environmental issues which are bound to him, in particular through the questions of energy. Indeed, the energy consumption by the sector of transport is one of bigger concerns, because it is increasing and it has a big impact on our environment. The main consequences are, the atmospheric pollution causing an increase of the greenhouse effect which causes a global warming. These global warming risks to engender a partial cast iron of polar caps so raising the level of seas, flooding the low coastal zones, certain islands and the deltas. Thus, the purpose of this communication is to present the impact of the energy consumption by the sector of transport on the air quality, showing its effect on the health and on the global warming.

Keywords: energy consumption, sector of transport, air quality, atmospheric pollution

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Authors: S. Shahzadi, J. Rizk

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This paper describes the pulse width modulated control of a three phase, 4 polar DC brushless motor. To implement this practically the Atmel’s AVR ATmega 328 microcontroller embedded on an Arduino Eleven board is utilized. The microcontroller programming is done in an open source Arduino IDE development environment. The programming logic effectively manipulated a six MOSFET bridge which was used to energize the stator windings as per control requirements. The results obtained showed accurate, precise and efficient pulse width modulated operation. Another advantage offered by this pulse width modulated control was the efficient speed control of the motor. By varying the time intervals between successive commutations, faster energizing of the stator windings was possible thereby leading to quicker rotor alignment with these energized phases and faster revolutions.

Keywords: brushless DC motors, commutation, MOSFET, PWM

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Authors: Amares Chattopadhyay, Akanksha Srivastava

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A unified approach to study the reflection of a plane wave in three-dimensional model comprised of the triclinic viscoelastic medium. The phase velocities of reflected qP, qSV and qSH wave have been calculated for the concerned medium by using the eigenvalue approach. The generalized method has been implemented to compute the complex form of amplitude ratios. Further, we discussed the nature of reflection coefficients of qP, qSV and qSH wave. The viscoelastic parameter, polar angle and azimuthal angle are found to be strongly influenced by amplitude ratios. The research article is particularly focused to study the effect of viscoelasticity associated with highly anisotropic media which exhibits the notable information about the reflection coefficients of qP, qSV, and qSH wave. The outcomes may further useful to the better exploration of all types of hydrocarbon reservoir and advancement in the field of reflection seismology.

Keywords: amplitude ratios, three dimensional, triclinic, viscoelastic

Procedia PDF Downloads 232

Authors: Peter Edwar Mortada Nasif

Abstract:

The use of CAD (Computer Aided Design) technology is ubiquitous in the architecture, engineering and construction (AEC) industry. This has led to its inclusion in the curriculum of architecture schools in Nigeria as an important part of the training module. This article examines the ethical issues involved in implementing CAD (Computer Aided Design) content into the architectural education curriculum. Using existing literature, this study begins with the benefits of integrating CAD into architectural education and the responsibilities of different stakeholders in the implementation process. It also examines issues related to the negative use of information technology and the perceived negative impact of CAD use on design creativity. Using a survey method, data from the architecture department of Chukwuemeka Odumegwu Ojukwu Uli University was collected to serve as a case study on how the issues raised were being addressed. The article draws conclusions on what ensures successful ethical implementation. Millions of people around the world suffer from hepatitis C, one of the world's deadliest diseases. Interferon (IFN) is treatment options for patients with hepatitis C, but these treatments have their side effects. Our research focused on developing an oral small molecule drug that targets hepatitis C virus (HCV) proteins and has fewer side effects. Our current study aims to develop a drug based on a small molecule antiviral drug specific for the hepatitis C virus (HCV). Drug development using laboratory experiments is not only expensive, but also time-consuming to conduct these experiments. Instead, in this in silicon study, we used computational techniques to propose a specific antiviral drug for the protein domains of found in the hepatitis C virus. This study used homology modeling and abs initio modeling to generate the 3D structure of the proteins, then identifying pockets in the proteins. Acceptable lagans for pocket drugs have been developed using the de novo drug design method. Pocket geometry is taken into account when designing ligands. Among the various lagans generated, a new specific for each of the HCV protein domains has been proposed.

Keywords: drug design, anti-viral drug, in-silicon drug design, hepatitis C virus, computer aided design, CAD education, education improvement, small-size contractor automatic pharmacy, PLC, control system, management system, communication

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Authors: R. Benakcha, M. Omari

Abstract:

Powders of La1-xMgxAlO3 (0 ≤ x ≤ 5) oxides, with large surface areas were synthesized by sol-gel process, utilizing citric acid. Heating of a mixed solution of CA, EtOH, and nitrates of lanthanum, aluminium and magnesium at 70°C gave transparent gel without any precipitation. The formation of pure perovskite La1-xMgxAlO3, occurred when the precursor was heat-treated at 800°C for 6 h. No X-ray diffraction evidence for the presence of crystalline impurities was obtained. The La1-xMgxAlO3 powders prepared by the sol-gel method have a considerably large surface area in the range of 12.9–20 m^2.g^-1 when compared with 0.3 m^2.g^-1 for the conventional solid-state reaction of LaAlO3. The structural characteristics were examined by means of conventional techniques namely X-ray diffraction, infrared spectroscopy, thermogravimetry and differential thermal (TG-DTA) and specific surface SBET. Pore diameters and crystallite sizes are in the 8.8-11.28 nm and 25.4-30.5 nm ranges, respectively. The sol-gel method is a simple technique that has several advantages. In addition to that of not requiring high temperatures, it has the potential to synthesize many kinds of mixed oxides and obtain other materials homogeneous and large purities. It also allows formatting a variety of materials: very fine powders, fibers and films.

Keywords: aluminate, lanthan, perovskite, sol-gel

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Authors: S. Besnaci, S. Bensoltane, H. Locif, S. Saadi

Abstract:

To validate an ecotoxicological approach to assessing toxicological effects caused by the oxide powder of nano-iron Fe2O3, we searched in the ecotoxicology laboratory cell bodies bio accumulators and bio-indicators of soil pollution the snail Helix aspersa. In this study, we evaluated the toxicity of nano Fe2O3 during a very sensitive phase of development H.aspersa (embryonic stage). During embryonic development, we observed in treated with various concentrations of nano Fe2O3 (1.25 g/l, 1.5 g/l, and 2 g/l) compared to control, the deformation of the membrane of the egg and accumulation of this molecule at the rear of the egg proven by the photographs, as with the influence on the hatching percentage.

Keywords: eggs, embryotoxicity, Fe2O3, Helix aspersa, nanoparticles

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Authors: Ankur Sachan

Abstract:

Carbon dioxide being the most anthropogenic greenhouse gas,it needs to be isolated from entering into atmosphere. Carbon capture and storage is process that captures CO2 emitted from various sources, separates it from other gases and stores it in a safe place preferably in underground geological formations for large period of time. It is then purified and monitored so that can be made to reuse. Monoethanolamine, zeolitic imidazolate framework, microalgae, membranes etc are utilized to capture CO2. Post-combustion, pre-combustion and oxyfuel combustion along with chemical looping combustion are technologies for scrubbing CO2. The properties of CO2 being easily miscible and readily dissolving in oil with impurities makes it capable for numerous applications such as in producing oil by enhanced oil recovery (EOR), Bio CCS Algal Synthesis etc. CO2-EOR operation is capable to produce million barrels of oil and extend the field's lifetime as in case of Weyburn Oil Field in Canada. The physical storage of CO2 is technically the most feasible direction provided that the associated safety and sustainability issues can be met and new materials for CCUS process at low cost are urgently found so that so that fossil based systems with carbon capture are cost competitive.

Keywords: carbon capture, CCUS, sustainability, oil

Procedia PDF Downloads 519

Authors: Pierre Bauduin, Coralie Pasquier, Alban Jonchere, Luc Girard, Olivier Diat

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Ionic species, such as polyoxometalates (POMs) or (metal-) boron clusters, are at the frontier between ions and (charged-)colloids due to their nm size. We show here that the large size and low charge density of POMs, compared to classical ions, are responsible for a peculiar behavior called “super-chaotropy”. This property refers to the strong propensity of nano-ions to adsorb at neutral polar interfaces, via non-specific interactions. It has strong effects on phase transitions in soft matter and can, for example, stabilize colloidal systems such as surfactant foams. A simple way for evaluating and classifying nano-ions, such as POMs, according to their super-chaotropy is proposed here. The super-chaotropic behavior of nano-ions opens many opportunities in separation science, catalysis, and for the design of nanostructured hybrid materials.

Keywords: colloids, foams, surfactant, salt effect, colloidal stability, nano-ions

Procedia PDF Downloads 74

Authors: Mario Hanna Louis Hanna

Abstract:

The use of CAD (pc Aided layout) generation is ubiquitous inside the structure, engineering and construction (AEC) industry. This has led to its inclusion in the curriculum of structure faculties in Nigeria as an important part of the training module. This newsletter examines the moral troubles involved in implementing CAD (pc Aided layout) content into the architectural training curriculum. Using current literature, this study begins with the advantages of integrating CAD into architectural education and the responsibilities of various stakeholders in the implementation process. It also examines issues related to the terrible use of records generation and the perceived bad effect of CAD use on design creativity. The use of a survey technique, information from the architecture department of Chukwuemeka Odumegwu Ojukwu Uli college changed into accumulated to serve as a case observe on how the problems raised have been being addressed. The object draws conclusions on what guarantees a hit moral implementation. Tens of millions of human beings around the sector suffer from hepatitis C, one of the international's deadliest sicknesses. Interferon (IFN) is a remedy alternative for patients with hepatitis C, but these treatments have their aspect outcomes. Our research targeted growing an oral small molecule drug that goals hepatitis C virus (HCV) proteins and has fewer facet effects. Our contemporary study targets to broaden a drug primarily based on a small molecule antiviral drug precise for the hepatitis C virus (HCV). Drug improvement and the use of laboratory experiments isn't always best high-priced, however also time-eating to behavior those experiments. instead, on this in silicon have a look at, we used computational strategies to recommend a particular antiviral drug for the protein domain names of discovered in the hepatitis C virus. This examines used homology modeling and abs initio modeling to generate the 3-D shape of the proteins, then figuring out pockets within the proteins. Proper lagans for pocket pills were advanced the usage of the de novo drug design method. Pocket geometry is taken into consideration while designing ligands. A few of the various lagans generated, a different for each of the HCV protein domains has been proposed.

Keywords: drug design, anti-viral drug, in-silicon drug design, Hepatitis C virus (HCV) CAD (Computer Aided Design), CAD education, education improvement, small-size contractor automatic pharmacy, PLC, control system, management system, communication.

Procedia PDF Downloads 27

Authors: Keiju Matsui, Mikio Yasubayashi, Masayoshi Umeno

Abstract:

Consumption of energy is increasing every year, and yet does not the decline at all. The main energy source is fossil fuels such as petroleum and natural gas. Since it is the finite resources, they will be exhausted someday. Moreover, to make the fossil fuel an energy source causes an environment problem. In such way, one solution of the problems is the solar battery that is remarkable as one of the alternative energies. Under such circumstances, in this paper, we propose a novel maximum power control circuit for photovoltaic power generation system with simple and fast-response operation. In addition to an application to the solar battery, since this control system is possible to operate with simple circuit and fast-response, the polar value control like the maximum or the minimum value tracking for general application could be easily realized.

Keywords: maximum power control, inter-connection, photovoltaic power generation, PI controller, multiplier, exclusive-or, power system

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Authors: Navid Kaboudi, Ali Shayanfar

Abstract:

Introduction: Feeding infants with safe milk from the beginning of their life is an important issue. Drugs which are used by mothers can affect the composition of milk in a way that is not only unsuitable, but also toxic for infants. Consuming permeable drugs during that sensitive period by mother could lead to serious side effects to the infant. Due to the ethical restrictions of drug testing on humans, especially women, during their lactation period, computational approaches based on structural parameters could be useful. The aim of this study is to develop mechanistic models to predict the M/P ratio of drugs during breastfeeding period based on their structural descriptors. Methods: Two hundred and nine different chemicals with their M/P ratio were used in this study. All drugs were categorized into two groups based on their M/P value as Malone classification: 1: Drugs with M/P>1, which are considered as high risk 2: Drugs with M/P>1, which are considered as low risk Thirty eight chemical descriptors were calculated by ACD/labs 6.00 and Data warrior software in order to assess the penetration during breastfeeding period. Later on, four specific models based on the number of hydrogen bond acceptors, polar surface area, total surface area, and number of acidic oxygen were established for the prediction. The mentioned descriptors can predict the penetration with an acceptable accuracy. For the remaining compounds (N= 147, 158, 160, and 174 for models 1 to 4, respectively) of each model binary regression with SPSS 21 was done in order to give us a model to predict the penetration ratio of compounds. Only structural descriptors with p-value<0.1 remained in the final model. Results and discussion: Four different models based on the number of hydrogen bond acceptors, polar surface area, and total surface area were obtained in order to predict the penetration of drugs into human milk during breastfeeding period About 3-4% of milk consists of lipids, and the amount of lipid after parturition increases. Lipid soluble drugs diffuse alongside with fats from plasma to mammary glands. lipophilicity plays a vital role in predicting the penetration class of drugs during lactation period. It was shown in the logistic regression models that compounds with number of hydrogen bond acceptors, PSA and TSA above 5, 90 and 25 respectively, are less permeable to milk because they are less soluble in the amount of fats in milk. The pH of milk is acidic and due to that, basic compounds tend to be concentrated in milk than plasma while acidic compounds may consist lower concentrations in milk than plasma. Conclusion: In this study, we developed four regression-based models to predict the penetration class of drugs during the lactation period. The obtained models can lead to a higher speed in drug development process, saving energy, and costs. Milk/plasma ratio assessment of drugs requires multiple steps of animal testing, which has its own ethical issues. QSAR modeling could help scientist to reduce the amount of animal testing, and our models are also eligible to do that.

Keywords: logistic regression, breastfeeding, descriptors, penetration

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Authors: Fadilah Fadilah, Rochmadi Rochmadi, Siti Syamsiah, Djagal W. Marseno

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Glucomannan can be found in the tuber of porang together with starch and proteinaceous components which were regarded as impurities. An enzymatic process for obtaining higher glucomannan content from Porang flour have been conducted. Papain was used for hydrolysing proteinaceous components in Porang flour which was conducted after a simultaneous extraction of glucomannan and enzymatic starch hydrolysis. Three variables affecting the rate were studied, i.e. temperature, the amount of enzyme and the stirring speed. The ninhydrin method was used to determine degree of protein hydrolysis. Results showed that the rising of degree of hydrolysis were fast in the first ten minutes of the reaction and then proceeded slowly afterward. The optimum temperature for hydrolysis was 60 ^oC. Increasing the amount of enzyme showed a remarkable effect to degree of hydrolysis, but the stirring speed had no significant effect. This indicated that the reaction controlled the rate of hydrolysis.

Keywords: degree of hydrolysis, ninhydrin, papain, porang flour, proteinaceous components

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Authors: Pattamaphorn Phuangngamphan, Rewadee Anuwattana, Narumon Soparatana, Nestchanok Yongpraderm, Atiporn Jinpayoon, Supinya Sutthima, Saroj Klangkongsub, Worapong Pattayawan

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This research aims to utilize the agricultural waste and plastic waste in Thailand in a study of the optimum conditions for preparing composite materials from water hyacinth and oil palm fiber and plastic waste in landfills. The water hyacinth and oil palm fiber were prepared by alkaline treatment with NaOH (5, 15 wt%) at 25-60 °C for 1 h. The treated fiber (5 and 10 phr) was applied to plastic waste composite. The composite was prepared by using a screw extrusion process from 185 °C to 200 °C with a screw speed of 60 rpm. The result confirmed that alkaline treatment can remove lignin, hemicellulose and other impurities on the fiber surface and also increase the cellulose content. The optimum condition of composite material is 10 phr of fiber coupling with 3 wt% PE-g-MA as compatibilizer. The composite of plastic waste and oil palm fiber has good adhesion between fiber and plastic matrix. The PE-g-MA has improved fiber-plastic interaction. The results suggested that the composite material from plastic waste and agricultural waste has the potential to be used as value-added products.

Keywords: agricultural waste, waste utilization, biomaterials, cellulose fiber, composite material

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Authors: Amit Kumar, Archana Gupta, Poonam Tandon, E. D. D’Silva

Abstract:

Nonlinear optical (NLO) materials are the key materials for the fast processing of information and optical data storage applications. In the last decade, materials showing nonlinear optical properties have been the object of increasing attention by both experimental and computational points of view. Chalcones are one of the most important classes of cross conjugated NLO chromophores that are reported to exhibit good SHG efficiency, ultra fast optical nonlinearities and are easily crystallizable. The basic structure of chalcones is based on the π-conjugated system in which two aromatic rings are connected by a three-carbon α, β-unsaturated carbonyl system. Due to the overlap of π orbitals, delocalization of electronic charge distribution leads to a high mobility of the electron density. On a molecular scale, the extent of charge transfer across the NLO chromophore determines the level of SHG output. Hence, the functionalization of both ends of the π-bond system with appropriate electron donor and acceptor groups can enhance the asymmetric electronic distribution in either or both ground and excited states, leading to an increased optical nonlinearity. In this research, the experimental and theoretical study on the structure and vibrations of (2E)-3-[4-(methylsulfanyl) phenyl]-1-(3-bromophenyl) prop-2-en-1-one (3Br4MSP) is presented. The FT-IR and FT-Raman spectra of the NLO material in the solid phase have been recorded. Density functional theory (DFT) calculations at B3LYP with 6-311++G(d,p) basis set were carried out to study the equilibrium geometry, vibrational wavenumbers, infrared absorbance and Raman scattering activities. The interpretation of vibrational features (normal mode assignments, for instance) has an invaluable aid from DFT calculations that provide a quantum-mechanical description of the electronic energies and forces involved. Perturbation theory allows one to obtain the vibrational normal modes by estimating the derivatives of the Kohn−Sham energy with respect to atomic displacements. The molecular hyperpolarizability β plays a chief role in the NLO properties, and a systematical study on β has been carried out. Furthermore, the first order hyperpolarizability (β) and the related properties such as dipole moment (μ) and polarizability (α) of the title molecule are evaluated by Finite Field (FF) approach. The electronic α and β of the studied molecule are 41.907×10-24 and 79.035×10-24 e.s.u. respectively, indicating that 3Br4MSP can be used as a good nonlinear optical material.

Keywords: DFT, MEP, NLO, vibrational spectra

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Authors: Luke Andrighetto, Paul G. Stevenson, Luke C. Henderson, Jim Pearson, Xavier A. Conlan

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As pseudoephedrine, a common ingredient in cold and flu medications is closely monitored and restricted in Australia, alternative methods of accessing it are of interest. The impurities and by-products of every reaction step of pseudoephedrine/ephedrine and methamphetamine synthesis have been mapped in order to develop a chemical fingerprint based on synthetic route. Likewise, seized methamphetamine contains a combination of different cutting agents and starting materials. Therefore, in-silico optimised two-dimensional HPLC with DryLab® and OpenMS® software has been used to efficiently separate complex seizure samples. An excellent match between simulated and real separations was observed. Targeted separation of model compounds was completed with significantly reduced method development time. This study produced a two-dimensional separation regime that offers unprecedented separation power (separation space) while maintaining a rapid analysis time that is faster than those previously reported for gas chromatography, single dimension high performance liquid chromatography or capillary electrophoresis.

Keywords: chemical fingerprint, ephedrine, methamphetamine, two-dimensional HPLC

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Authors: Benedict O. Ayomanor, Cookey Iyen, Ifeoma S. Iyen

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Rice hull (RH) biomass product gives feasible silica for exact temperature and period. The minimal fabrication price turns its best feasible produce to metallurgical grade silicon (MG-Si). In this work, to avoid ecological worries extending from CO₂ release to oil leakage on water and land, or nuclear left-over pollution, all finally add to the immense topics of ecological squalor; high purity silicon > 98.5% emerge set from rice hull ash (RHA) by solid-liquid removal. The RHA derived was purified by nitric and hydrochloric acid solutions. Leached RHA sieved, washed in distilled water, and desiccated at 1010ºC for 4h. Extra cleansing was achieved by carefully mixing the SiO₂ ash through Mg dust at a proportion of 0.9g SiO₂ to 0.9g Mg, galvanised at 1010ºC to formula magnesium silicide. The solid produced was categorised by X-ray fluorescence (XRF), X-ray diffractometer (XRD), and Fourier transformation infrared (FTIR) spectroscopy. Elemental analysis using XRF found the percentage of silicon in the material is approximately 98.6%, main impurities are Mg (0.95%), Ca (0.09%), Fe (0.3%), K (0.25%), and Al (0.40%).

Keywords: siliceous, leached, biomass, solid-liquid extraction

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Authors: Abdoulnabi Tavangari, Nasim Salehzadeh

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We presume a cylindrical medium that is under a uniform loading and there is a penny shaped crack located in the center of cylinder. In the crack growth analysis, the Stress Intensity Factor (SIF) is a fundamental prerequisite. In the present study, according to the RITZ method and by considering a cylindrical coordinate system as the main coordinate and a local polar coordinate, the mode-I SIF of threedimensional penny-shaped crack is obtained. In this method the unknown coefficients will be obtained with minimizing the potential energy that is including the strain energy and the external force work. By using the hook's law, stress fields will be obtained and then by using the Irvine equations, the amount of SIF will be obtained near the edge of the crack. This question has been solved for extreme medium in the Tada handbook and the result of the present research has been compared with that.

Keywords: three-dimensional cracks, penny-shaped crack, stress intensity factor, fracture mechanics, Ritz method

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Authors: Chothmal, Basant Agarwal

Abstract:

Sentiment analysis means to classify a given review document into positive or negative polar document. Sentiment analysis research has been increased tremendously in recent times due to its large number of applications in the industry and academia. Sentiment analysis models can be used to determine the opinion of the user towards any entity or product. E-commerce companies can use sentiment analysis model to improve their products on the basis of users’ opinion. In this paper, we propose a new One-class Support Vector Machine (One-class SVM) based sentiment analysis model for movie review documents. In the proposed approach, we initially extract features from one class of documents, and further test the given documents with the one-class SVM model if a given new test document lies in the model or it is an outlier. Experimental results show the effectiveness of the proposed sentiment analysis model.

Keywords: feature selection methods, machine learning, NB, one-class SVM, sentiment analysis, support vector machine

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Authors: Abdul Manan

Abstract:

Dielectric Resonators (DRs) have revolutionized the microwave wireless communication industry globally. There are three directions for research in ceramics for application in telecommunication industry Three key properties of ceramic dielectrics that determine their functionality at microwave and millimetrewave frequencies include relative permittivity (εr), unloaded quality factor Qu- the inverse of the dielectric loss (tanδ) and temperature coefficient of resonant frequency (τf). Each direction requires specific properties. These dielectric properties are affected by a number of factors. These includes tolerance factor, onset of structural phase transitions, dark core formation, processing conditions, raw materials and impurities, order/disorder behavior, compositional ordering, porosity, humidity, grain size, orientation of the crystallites, and grain boundaries. The data related to these factors is scattered. The main purpose of this review is to bring these together and present the effects of these factors on the microwave dielectric properties. Control of these factors is important for improvement in the microwave properties. This review would be very helpful to the novice researchers and technologists in the field.

Keywords: order disorder, sintering, defect, porosity, grain boundaries

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Authors: Meihua Fang, Yipan Guo, Tao Fei, Pengyu Tian

Abstract:

Space plasma caused spacecraft surface charging is the major space environment hazard. Particle in cell (PIC) method can be used to simulate the interaction between space plasma and spacecraft. It was proved that surface charging level of spacecraft in Jupiter’s orbits was high for its’ electron-heavy plasma environment. In this paper, Jovian plasma environment is modeled and surface charging analysis is carried out by PIC based software Spacecraft Plasma Interaction System (SPIS). The results show that the spacecraft charging potentials exceed 1000V at 2Rj, 15Rj and 25Rj polar orbits in the dark side at worst case plasma model. Furthermore, the simulation results indicate that the large Jovian magnetic field increases the surface charging level for secondary electron gyration.

Keywords: Jupiter, PIC, space plasma, surface charging

Procedia PDF Downloads 151

Authors: Md. Fazlul Karim, Ashik Sharfaraz, Aysha Ferdoushi

Abstract:

Background: Computational medicinal chemistry approaches are used for designing and identifying new drug-like molecules, predicting properties and pharmacological activities, and optimizing lead compounds in drug development. SIRT7, a nicotinamide adenine dinucleotide (NAD+)-dependent deacylase which regulates aging, is an emerging target for cancer therapy with mounting evidence that SIRT7 downregulation plays important roles in reversing cancer phenotypes and suppressing tumor growth. Activation or altered expression of SIRT7 is associated with the progression and invasion of various cancers, including liver, breast, gastric, prostate, and non-small cell lung cancer. Objectives: The goal of this work was to identify potent and selective bioactive candidate inhibitors of SIRT7 by in silico screening of small molecule compounds obtained from Nigella sativa (N. sativa). Methods: SIRT7 structure was retrieved from The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), and its active site was identified using CASTp and metaPocket. Molecular docking simulation was performed with PyRx 0.8 virtual screening software. Drug-likeness properties were tested using SwissADME and pkCSM. In silico toxicity was evaluated by Osiris Property Explorer. Bioactivity was predicted by Molinspiration software. Antitumor activity was screened for Prediction of Activity Spectra for Substances (PASS) using Way2Drug web server. Molecular dynamics (MD) simulation was carried out by Desmond v3.6 package. Results: A total of 159 bioactive compounds from the N. Sativa were screened against the SIRT7 enzyme. Five bioactive compounds: chrysin (CID:5281607), pinocembrin (CID:68071), nigellidine (CID:136828302), nigellicine (CID:11402337), and epicatechin (CID:72276) were identified as potent SIRT7 anti-cancer candidates after docking score evaluation and applying Lipinski's Rule of Five. Finally, MD simulation identified Chrysin as the top SIRT7 anti-cancer candidate molecule. Conclusion: Chrysin, which shows a potential inhibitory effect against SIRT7, can act as a possible anti-cancer drug candidate. This inhibitor warrants further evaluation to check its pharmacokinetics and pharmacodynamics properties both in vitro and in vivo.

Keywords: SIRT7, antitumor, molecular docking, molecular dynamics simulation

Procedia PDF Downloads 79

Authors: Arthi Ganapathy, Arithra Banerjee, Saroj Kaler

Abstract:

Abdominal aorta is the sole purveyor of all organs in the abdomen. Anomalies of its main trunk or its branches are to be meticulously observed as it effects the perfusion of an organ. Varying patterns of the testicular artery is one of them. The origin and course of testicular arteries have to be identified carefully during various surgical procedures like renal transplant, intra abdominal surgeries and even in orthopedic surgery like spine surgery. With the advent of new intra-abdominal therapeutic and diagnostic techniques, the anatomy of testicular arteries has assumed much more significance. Though the variations of the testicular vein are well documented, the variations of the testicular artery are not so frequent in incidence. We report a case of the bilateral aberrant origin of the testicular artery from polar renal arteries. We also discuss its developmental basis. Such anomalies if left unnoticed will lead to serious intraoperative complications during procedures on retroperitoneal organs. Any damage to testicular arteries will compromise the function of the gonads.

Keywords: cadaver, gonadal, renal, surgery

Procedia PDF Downloads 225

Authors: Swarnalata Sahoo, Smita Mohanty, S. K. Nayak

Abstract:

Environmentally friendly Polyurethane(PU) synthesis from Castor oil(CO) has been studied extensively. Probably due to high proportion of fatty hydroxy acids and unsaturated bond, CO showed better performance than other oil, can be easily utilized as commercial applications. In this work, cured PU polymers having different –NCO/OH ratio with and without catalyst were synthesized by using partially biobased Isocyanate with castor oil (CO). Curing time has been studied by observing at the time of reaction, which can be confirmed by AT-FTIR. DSC has been studied to monitor the reaction between CO & Isocyanates using non Isothermal process. Curing kinetics have also been studied to investigate the catalytic effect of the NCO / OH ratio of Polyurethane. Adhesion properties were evaluated from Lapshear test. Tg of the PU polymer was evaluated by DSC which can be compared by DMA. Surface Properties were studied by contact angle measurement. Improvement of the interfacial adhesion between the nonpolar surface of Aluminum substrate and the polar adhesive has been studied by modifying surface.

Keywords: polyurethane, partially bio-based isocyanate, castor oil, catalyst

Procedia PDF Downloads 451