Search results for: organic molecule

Authors: Raouf Mbarki, Fadi Al Khatib, Malek Adouni

Abstract:

Knee collateral ligaments play a significant role in restraining excessive frontal motion (varus/valgus rotations). In this investigation, a multiscale frame was developed based on structural hierarchies of the collateral ligaments starting from the bottom (tropocollagen molecule) to up where the fibred reinforced structure established. Experimental data of failure tensile test were considered as the principal driver of the developed model. This model was calibrated statistically using Bayesian calibration due to the high number of unknown parameters. Then the model is scaled up to fit the real structure of the collateral ligaments and simulated under realistic boundary conditions. Predications have been successful in describing the observed transient response of the collateral ligaments during tensile test under pre- and post-damage loading conditions. Collateral ligaments maximum stresses and strengths were observed near to the femoral insertions, a results that is in good agreement with experimental investigations. Also for the first time, damage initiation and propagation were documented with this model as a function of the cross-link density between tropocollagen molecules.

Keywords: Multiscale model, tropocollagen, fibrils, ligaments.

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Authors: M. Rahimnejad, B. Vahidi, B. Ebrahimi Hoseinzadeh, F. Yazdian, P. Motamed Fath, R. Jamjah

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In this study, we developed and simulated nano-drug delivery systems efficacy in compare to free drug prescription. Computational models can be utilized to accelerate experimental steps and control the experiments high cost. Molecular dynamics simulation (MDS), in particular NAMD was utilized to better understand the anti-cancer drug interaction with cell membrane model. Paclitaxel (PTX) and dipalmitoylphosphatidylcholine (DPPC) were selected for the drug molecule and as a natural phospholipid nanocarrier, respectively. This work focused on two important interaction parameters between molecules in terms of center of mass (COM) and van der Waals interaction energy. Furthermore, we compared the simulation results of the PTX interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane. The molecular dynamic analysis resulted in low energy between the nanocarrier and the cell membrane as well as significant decrease of COM amount in the nanocarrier and the cell membrane system during the interaction. Thus, the drug vehicle showed notably better interaction with the cell membrane in compared to free drug interaction with the cell membrane.

Keywords: Anti-cancer drug, center of Mass, interaction energy, molecular dynamics simulation, nanocarrier.

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Authors: O. Shiman, V. Gerbreders, E. Sledevskis, A. Bulanovs, V.Pashkevich

Abstract:

The selective wet-etching of amorphous and crystalline region of Sb20Se80 thin films was carried out using organic based solution e.g. amines. We report the development of an in situ real-time method to study the wet chemical etching process of thin films. Characterization of the structure and surface of films studied by X-ray diffraction, SEM and EBSD methods has been done and potential application suggested.

Keywords: amorphous and crystalline phases, chalcogenide thinfilm, etching process

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Authors: Bernard J.H. Ng, Apostolos Giannis, Victor Chang, Rainer Stegmann, Jing-Yuan Wang

Abstract:

Decentralized eco-sanitation system is a promising and sustainable mode comparing to the century-old centralized conventional sanitation system. The decentralized concept relies on an environmentally and economically sound management of water, nutrient and energy fluxes. Source-separation systems for urban waste management collect different solid waste and wastewater streams separately to facilitate the recovery of valuable resources from wastewater (energy, nutrients). A resource recovery centre constituted for 20,000 people will act as the functional unit for the treatment of urban waste of a high-density population community, like Singapore. The decentralized system includes urine treatment, faeces and food waste co-digestion, and horticultural waste and organic fraction of municipal solid waste treatment in composting plants. A design model is developed to estimate the input and output in terms of materials and energy. The inputs of urine (yellow water, YW) and faeces (brown water, BW) are calculated by considering the daily mean production of urine and faeces by humans and the water consumption of no-mix vacuum toilet (0.2 and 1 L flushing water for urine and faeces, respectively). The food waste (FW) production is estimated to be 150 g wet weight/person/day. The YW is collected and discharged by gravity into tank. It was found that two days are required for urine hydrolysis and struvite precipitation. The maximum nitrogen (N) and phosphorus (P) recovery are 150-266 kg/day and 20-70 kg/day, respectively. In contrast, BW and FW are mixed for co-digestion in a thermophilic acidification tank and later a decentralized/centralized methanogenic reactor is used for biogas production. It is determined that 6.16-15.67 m3/h methane is produced which is equivalent to 0.07-0.19 kWh/ca/day. The digestion residues are treated with horticultural waste and organic fraction of municipal waste in co-composting plants.

Keywords: Decentralization, ecological sanitation, material flow analysis, source-separation

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Authors: Paola Lecca, Lorenzo Dematte, Corrado Priami

Abstract:

The present models and simulation algorithms of intracellular stochastic kinetics are usually based on the premise that diffusion is so fast that the concentrations of all the involved species are homogeneous in space. However, recents experimental measurements of intracellular diffusion constants indicate that the assumption of a homogeneous well-stirred cytosol is not necessarily valid even for small prokaryotic cells. In this work a mathematical treatment of diffusion that can be incorporated in a stochastic algorithm simulating the dynamics of a reaction-diffusion system is presented. The movement of a molecule A from a region i to a region j of the space is represented as a first order reaction Ai k- ! Aj , where the rate constant k depends on the diffusion coefficient. The diffusion coefficients are modeled as function of the local concentration of the solutes, their intrinsic viscosities, their frictional coefficients and the temperature of the system. The stochastic time evolution of the system is given by the occurrence of diffusion events and chemical reaction events. At each time step an event (reaction or diffusion) is selected from a probability distribution of waiting times determined by the intrinsic reaction kinetics and diffusion dynamics. To demonstrate the method the simulation results of the reaction-diffusion system of chaperoneassisted protein folding in cytoplasm are shown.

Keywords: Reaction-diffusion systems, diffusion coefficient, stochastic simulation algorithm.

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Authors: D. Díaz Fernández, I. Csízi, K. Pető, G. Nagy

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An outstanding part of the animal products are based on the grasslands, due to the fact that the grassland ecosystems can be found all over the globe. In places where economical and successful crop production cannot be managed, the grassland based animal husbandry can be an efficient way of food production. In addition, these ecosystems have an important role in carbon sequestration, and with their rich flora – and fauna connected to it – in conservation of biodiversity. The protection of nature, and the sustainable agriculture is getting more and more attention in the European Union, but, looking at the consumers’ needs, the production of healthy food cannot be neglected either. Because of these facts, the effects of two specific composts - which are officially authorized in organic farming, in Agri-environment Schemes and Natura 2000 programs – on grass yields and sward compositions were investigated in a field trial. The investigation took place in Hungary, on a natural grassland based on solonetz soil. Three rates of compost (10 t/ha, 20 t/ha, 30 t/ha) were tested on 3 m X 10 m experimental plots. Every treatment had four replications and both type of compost had four-four control plots too, this way 32 experimental plots were included in the investigations. The yield of the pasture was harvested two-times (in May and in September) and before cutting the plots, measurements on botanical compositions were made. Samples for laboratory analysis were also taken. Dry matter yield of pasture showed positive responses to the rates of composts. The increase in dry matter yield was partly due to some positive changes in sward composition. It means that the proportions of grass species with higher yield potential increased in ground cover of the sward without depressing out valuable native species of diverse natural grasslands. The research results indicate that the use of organic compost can be an efficient way to increase grass yields in a sustainable way.

Keywords: Compost application, crude protein content, dry matter yield, native grassland, sward composition.

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Authors: S. Kulsri, M. Jaroensutasinee, K. Jaroensutasinee

Abstract:

We developed a method based on quasi-molecular modelling to simulate the fall of water drops on horizontally smooth and rough surfaces. Each quasi-molecule was a group of particles that interacted in a fashion entirely analogous to classical Newtonian molecular interactions. When a falling water droplet was simulated at low impact velocity on both smooth and rough surfaces, the droplets moved periodically (i.e. the droplets moved up and down for a certain period, finally they stopped moving and reached a steady state), spreading and recoiling without splash or break-up. Spreading rates of falling water droplets increased rapidly as time increased until the spreading rate reached its steady state at time t ~ 0.25 s for rough surface and t ~ 0.40 s for smooth surface. The droplet height above both surfaces decreased as time increased, remained constant after the droplet diameter attained a maximum value and reached its steady state at time t ~ 0.4 s. However, rough surface had higher spreading rates of falling water droplets and lower height on the surface than smooth one.

Keywords: Quasi-molecular modelling, particle modelling, molecular aggregate approach.

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Authors: I. Djefour, M. Saidi, I. Tlemsani, S. Toubal

Abstract:

Lignin is a molecule derived from wood and also generated as waste from the paper industry. With a view to its valorization and protection of the environment, we are interested in its use as a superplasticizer-type adjuvant in mortars and concretes to improve their mechanical strengths. The additives of the concrete have a very strong influence on the properties of the fresh and / or hardened concrete. This study examines the development and use of industrial waste and lignin extracted from a renewable natural source (wood) in cementitious materials. The use of these resources is known at present as a definite resurgence of interest in the development of building materials. Physicomechanical characteristics of mortars are determined by optimization quantity of the natural superplasticizer. The results show that the mechanical strengths of mortars based on natural adjuvant have improved by 20% (64 MPa) for a W/C ratio = 0.4, and the amount of natural adjuvant of dry extract needed is 40 times smaller than commercial adjuvant. This study has a scientific impact (improving the performance of the mortar with an increase in compactness and reduction of the quantity of water), ecological use of the lignin waste generated by the paper industry) and economic reduction of the cost price necessary to elaboration of self-compacting mortars and concretes).

Keywords: Biopolymer, lignin, industrial waste, mechanical resistances, self-compacting mortars.

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Authors: Ekin Kıpçak, Sinan Kutluay, Mesut Akgün

Abstract:

Recently, a growing interest has emerged on the development of new and efficient energy sources, due to the inevitable extinction of the nonrenewable energy reserves. One of these alternative sources which has a great potential and sustainability to meet up the energy demand is biomass energy. This significant energy source can be utilized with various energy conversion technologies, one of which is biomass gasification in supercritical water. Water, being the most important solvent in nature, has very important characteristics as a reaction solvent under supercritical circumstances. At temperatures above its critical point (374.8oC and 22.1 MPa), water becomes more acidic and its diffusivity increases. Working with water at high temperatures increases the thermal reaction rate, which in consequence leads to a better dissolving of the organic matters and a fast reaction with oxygen. Hence, supercritical water offers a control mechanism depending on solubility, excellent transport properties based on its high diffusion ability and new reaction possibilities for hydrolysis or oxidation. In this study the gasification of a real biomass, namely olive mill wastewater (OMW), in supercritical water is investigated with the use of Pt/Al2O3 and Ni/Al2O3 catalysts. OMW is a by-product obtained during olive oil production, which has a complex nature characterized by a high content of organic compounds and polyphenols. These properties impose OMW a significant pollution potential, but at the same time, the high content of organics makes OMW a desirable biomass candidate for energy production. All of the catalytic gasification experiments were made with five different reaction temperatures (400, 450, 500, 550 and 600°C), under a constant pressure of 25 MPa. For the experiments conducted with Ni/Al2O3 catalyst, the effect of five reaction times (30, 60, 90, 120 and 150 s) was investigated. However, procuring that similar gasification efficiencies could be obtained at shorter times, the experiments were made by using different reaction times (10, 15, 20, 25 and 30 s) for the case of Pt/Al2O3 catalyst. Through these experiments, the effects of temperature, time and catalyst type on the gasification yields and treatment efficiencies were investigated.

Keywords: Catalyst, Gasification, Olive mill wastewater, Supercritical water.

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Authors: Faezeh Mosallat, Eric L. Bibeau, Tarek El Mekkawy

Abstract:

Parabolic solar trough systems have seen limited deployments in cold northern climates as they are more suitable for electricity production in southern latitudes. A numerical dynamic model is developed to simulate troughs installed in cold climates and validated using a parabolic solar trough facility in Winnipeg. The model is developed in Simulink and will be utilized to simulate a trigeneration system for heating, cooling and electricity generation in remote northern communities. The main objective of this simulation is to obtain operational data of solar troughs in cold climates and use the model to determine ways to improve the economics and address cold weather issues. In this paper the validated Simulink model is applied to simulate a solar assisted absorption cooling system along with electricity generation using Organic Rankine Cycle (ORC) and thermal storage. A control strategy is employed to distribute the heated oil from solar collectors among the above three systems considering the temperature requirements. This modelling provides dynamic performance results using measured meteorological data recorded every minute at the solar facility location. The purpose of this modeling approach is to accurately predict system performance at each time step considering the solar radiation fluctuations due to passing clouds. Optimization of the controller in cold temperatures is another goal of the simulation to for example minimize heat losses in winter when energy demand is high and solar resources are low. The solar absorption cooling is modeled to use the generated heat from the solar trough system and provide cooling in summer for a greenhouse which is located next to the solar field. The results of the simulation are presented for a summer day in Winnipeg which includes comparison of performance parameters of the absorption cooling and ORC systems at different heat transfer fluid (HTF) temperatures.

Keywords: Absorption cooling, parabolic solar trough, remote community, organic Rankine cycle.

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Authors: Aditi Shukla, Ambarish S. Vidyarthi, Subir Samanta

Abstract:

The worldwide prevalence of H3N2 influenza virus and its increasing resistance to the existing drugs necessitates for the development of an improved/better targeting anti-influenza drug. H3N2 influenza neuraminidase is one of the two membrane-bound proteins belonging to group-2 neuraminidases. It acts as key player involved in viral pathogenicity and hence, is an important target of anti-influenza drugs. Oseltamivir is one of the potent drugs targeting this neuraminidase. In the present work, we have taken subtype N2 neuraminidase as the receptor and probable analogs of oseltamivir as drug molecules to study the protein-drug interaction in anticipation of finding efficient modified candidate compound. Oseltamivir analogs were made by modifying the functional groups using Marvin Sketch software and were docked using Schrodinger-s Glide. Oseltamivir analog 10 was detected to have significant energy value (16% less compared to Oseltamivir) and could be the probable lead molecule. It infers that some of the modified compounds can interact in a novel manner with increased hydrogen bonding at the active site of neuraminidase and it might be better than the original drug. Further work can be carried out such as enzymatic inhibition studies; synthesis and crystallizing the drug-target complex to analyze the interactions biologically.

Keywords: H3N2 Influenza, Neuraminidase, Oseltamiviranalogs, structure based drug designing

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Authors: Ghada Badr, Arwa Alturki

Abstract:

The biological function of an RNA molecule depends on its structure. The objective of the alignment is finding the homology between two or more RNA secondary structures. Knowing the common functionalities between two RNA structures allows a better understanding and a discovery of other relationships between them. Besides, identifying non-coding RNAs -that is not translated into a protein- is a popular application in which RNA structural alignment is the first step A few methods for RNA structure-to-structure alignment have been developed. Most of these methods are partial structure-to-structure, sequence-to-structure, or structure-to-sequence alignment. Less attention is given in the literature to the use of efficient RNA structure representation and the structure-to-structure alignment methods are lacking. In this paper, we introduce an O(N2) Component-based Pairwise RNA Structure Alignment (CompPSA) algorithm, where structures are given as a component-based representation and where N is the maximum number of components in the two structures. The proposed algorithm compares the two RNA secondary structures based on their weighted component features rather than on their base-pair details. Extensive experiments are conducted illustrating the efficiency of the CompPSA algorithm when compared to other approaches and on different real and simulated datasets. The CompPSA algorithm shows an accurate similarity measure between components. The algorithm gives the flexibility for the user to align the two RNA structures based on their weighted features (position, full length, and/or stem length). Moreover, the algorithm proves scalability and efficiency in time and memory performance.

Keywords: Alignment, RNA secondary structure, pairwise, component-based, data mining.

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Authors: S. Kong Wang

Abstract:

The purpose of this study is to investigate the efficiency of a double-layer roof in collecting solar energy as an application to the areas such as raising high-end temperature of organic Rankine cycle (ORC). The by-product of the solar roof is to reduce building air-conditioning loads. The experimental apparatus are arranged to evaluate the effects of the solar roof in absorbing solar energy. The flow channel is basically formed by an aluminum plate on top of a plywood plate. The geometric configurations in which the effects of absorbing energy is analyzed include: a bare uncovered aluminum plate, a glass-covered aluminum plate, a glass-covered/black-painted aluminum plate, a plate with variable lengths, a flow channel with stuffed material (in an attempt on enhancement of heat conduction), and a flow channel with variable slanted angles. The experimental results show that the efficiency of energy collection varies from 0.6 % to 11 % for the geometric configurations mentioned above. An additional study is carried out using CFD simulation to investigate the effects of fins on the aluminum plate. It shows that due to vastly enhanced heat conduction, the efficiency can reach ~23 % if 50 fins are installed on the aluminum plate. The study shows that a double-layer roof can efficiently absorb solar energy and substantially reduce building air-conditioning loads. On the high end of an organic Rankine cycle, a solar pond is used to replace the warm surface water of the sea as OTEC (ocean thermal energy conversion) is the driving energy for the ORC. The energy collected from the double-layered solar roof can be pumped into the pond and raise the pond temperature as the pond surface area is equivalently increased by nearly one-fourth of the total area of the double-layer solar roof. The effect of raising solar pond temperature is especially prominent if the double-layer solar roofs are installed in a community area.

Keywords: solar energy collection, double-layer solar roof, energy conservation, ORC, OTEC

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Authors: Abada Ahmed, Hiadsi Said, Ouahrani Tarik, Amrani Bouhalouane, Amara Kadda

Abstract:

Using the first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT), we have investigated the electronic structure and magnetism of full Heusler alloys Co2ZrGe and Co2NbB. These compounds are predicted to be half-metallic ferromagnets (HMFs) with a total magnetic moment of 2.000
B per formula unit, well consistent with the Slater-Pauling rule. Calculations show that both the alloys have an indirect band gaps, in the minority-spin channel of density of states (DOS), with values of 0.58 eV and 0.47 eV for Co2ZrGe and Co2NbB, respectively. Analysis of the DOS and magnetic moments indicates that their magnetism is mainly related to the d-d hybridization between the Co and Zr (or Nb) atoms. The half-metallicity is found to be relatively robust against volume changes. In addition, an atom inside molecule AIM formalism and an electron localization function ELF were also adopted to study the bonding properties of these compounds, building a bridge between their electronic and bonding behavior. As they have a good crystallographic compatibility with the lattice of semiconductors used industrially and negative calculated cohesive energies with considerable absolute values these two alloys could be promising magnetic materials in the spintronic field.

Keywords: Electronic properties, full Heusler alloys, halfmetallic ferromagnets, magnetic properties.

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Authors: U. Pangnakorn, S. Chuenchooklin

Abstract:

Acute and chronic effects of biopesticide from entomopathogenic nematode (Steinernema thailandensis n. sp.), bacteria ISR (Pseudomonas fluorescens), wood vinegar and fermented organic substances from plants: (neem Azadirachta indica + citronella grass Cymbopogon nardus Rendle + bitter bush Chromolaena odorata L.) were tested on culantro (Eryngium foetidum L.). The biopesticide was investigated for infestation reduction of the major insect pest whitefly (Bemisia tabaci (Gennadius)). The experimental plots were located at a farm in Nakhon Sawan Province, Thailand. This study was undertaken during the drought season (late November to May). Effectiveness of the treatment was evaluated in terms of acute and chronic effect. The populations of whitefly were observed and recorded every hour up to 3 hours with insect nets and yellow sticky traps after the treatments were applied for the acute effect. The results showed that bacteria ISR had the highest effectiveness for controlling whitefly infestation on culantro; the whitefly numbers on insect nets were 12.5, 10.0 and 7.5 after 1 hr, 2 hr, and 3 hr, respectively while the whitefly on yellow sticky traps showed 15.0, 10.0 and 10.0 after 1 hr, 2 hr, and 3 hr, respectively. For chronic effect, the whitefly was continuously collected and recorded at weekly intervals; the result showed that treatment of bacteria ISR found the average whitefly numbers only 8.06 and 11.0 on insect nets and sticky traps respectively, followed by treatment of nematode where the average whitefly was 9.87 and 11.43 on the insect nets and sticky traps, respectively. In addition, the minor insect pests were also observed and collected. The biopesticide influenced the reduction number of minor insect pests (red spider mites, beet armyworm, short-horned grasshopper, pygmy locusts, etc.) with only a few found on the culantro cultivation.

Keywords: Whitefly (Bemisia tabaci Gennadius), Culantro (Eryngium foetidum L.), Entomopathogenic nematode (Steinernema thailandensis n. sp.), Bacteria ISR (Pseudomonas fluorescens), wood vinegar, fermented organic substances.

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Authors: S. Grace Sahaya Sheba, R. Omegala Priakumari

Abstract:

Polyethylene glycol (PEG) is a condensation polymer of ethylene oxide and water. It is soluble in water and in many organic solvents. PEG is used to make emulsifying agents, detergents, soaps, plasticizers, ointments etc. Ethanol (C₂H₅OH) also known as ethyl alcohol is a well-known organic compound and has wide applications in chemical industry as it is used as a solvent for paint, varnish, in preserving biological specimens, used as a fuel mixed with petrol etc. Though their chemical and physical properties are already studied, still because of their uses in day to day life the authors thought it is better to study some more of their physical properties like ultrasonic velocity and hence adiabatic compressibility, free length, etc. A detailed study of such properties and some excess parameters like excess adiabatic compressibility, excess free volume and few more in the liquid mixtures of these two compounds with PEG as a solute and Ethanol as a solvent at various mole fractions may throw some light on deeper understanding of molecular interaction between the solute and the solvent supported by NMR, IR etc. Hence the present research work is on ultrasonics/allied studies on these two liquid mixtures. Ultrasonic velocity (U), density (ρ) and viscosity (η) at room temperature and at different mole fraction from 0 to 0.055 of ethanol in PEG have been experimentally carried out by the authors. Acoustical parameters such as adiabatic compressibility (β), free volume (V_f), acoustic impedance (Z), internal pressure (π_i), intermolecular free length (L_f) and relaxation time (τ) were calculated from the experimental data. We have calculated excess parameters like excess adiabatic compressibility (β^E), excess internal pressure (π_i^E) free length (L_f^E) and excess acoustic impedance (Z^E) etc for these two chosen liquid mixtures. The excess compressibility is positive and maximum around a mole fraction 0.007 and excess internal pressure is negative and maximum at the same mole fraction and longer free length. The results are analyzed and it may be concluded that the molecular interactions between the solute and the solvent is not strong and it may be weak. Appropriate graphs are drawn.

Keywords: Adiabatic Compressibility, Binary mixture, Induce dipole, Polarizability, Ultrasonic.

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Authors: Z. Večeřa, P. Mikuška, J. Kellner, J. Navrátil, A. Langerová

Abstract:

The submitted paper deals with the problems of trapping and enriching the gases and aerosols of the substances to be determined in the ambient atmosphere. Further, the paper is focused on the working principle of the miniaturized portable continuous concentrator we have designed and the possibilities of its application in air sampling and accumulation of organic and inorganic substances with which the air is contaminated. The stress is laid on trapping vapours and aerosols of solid substances with the comparatively low vapour tension such as explosive compounds.

Keywords: Detectors of explosives, portable continuousconcentrator, misuse of explosive, terrorism.

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Authors: Behnaz Shahrokh, Garnik N. Sargsyan, Arkadi B. Harutyunyan

Abstract:

Investigations of the unimolecular decomposition of vinyl ethyl ether (VEE), vinyl propyl ether (VPE) and vinyl butyl ether (VBE) have shown that activation of the molecule of a ether results in formation of a cyclic construction - the transition state (TS), which may lead to the displacement of the thermodynamic equilibrium towards the reaction products. The TS is obtained by applying energy minimization relative to the ground state of an ether under the program MM2 when taking into account the hydrogen bond formation between a hydrogen atom of alkyl residue and the extreme atom of carbon of the vinyl group. The dissociation of TS up to the products is studied by energy minimization procedure using the mathematical program Gaussian. The obtained calculation data for VEE testify that the decomposition of this ether may be conditioned by hydrogen bond formation for two possible versions: when α- or β- hydrogen atoms of the ethyl group are bound to carbon atom of the vinyl group. Applying the same calculation methods to other ethers (VPE and VBE) it is shown that only in the case of hydrogen bonding between α-hydrogen atom of the alkyl residue and the extreme atom of carbon of the vinyl group (αH---C) results in decay of theses ethers.

Keywords: Gaussian, MM2, ethers, TS, decomposition

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Authors: Ekin Kıpçak, Mesut Akgün

Abstract:

Recently, a growing interest has emerged on the development of new and efficient energy sources, due to the inevitable extinction of the nonrenewable energy reserves. One of these alternative sources which have a great potential and sustainability to meet up the energy demand is biomass energy. This significant energy source can be utilized with various energy conversion technologies, one of which is biomass gasification in supercritical water.

Water, being the most important solvent in nature, has very important characteristics as a reaction solvent under supercritical circumstances. At temperatures above its critical point (374.8^oC and 22.1MPa), water becomes more acidic and its diffusivity increases. Working with water at high temperatures increases the thermal reaction rate, which in consequence leads to a better dissolving of the organic matters and a fast reaction with oxygen. Hence, supercritical water offers a control mechanism depending on solubility, excellent transport properties based on its high diffusion ability and new reaction possibilities for hydrolysis or oxidation.

In this study the gasification of a real biomass, namely olive mill wastewater (OMW), in supercritical water conditions is investigated with the use of Ru/Al₂O₃ catalyst. OMW is a by-product obtained during olive oil production, which has a complex nature characterized by a high content of organic compounds and polyphenols. These properties impose OMW a significant pollution potential, but at the same time, the high content of organics makes OMW a desirable biomass candidate for energy production.

The catalytic gasification experiments were made with five different reaction temperatures (400, 450, 500, 550 and 600°C) and five reaction times (30, 60, 90, 120 and 150s), under a constant pressure of 25MPa. Through these experiments, the effects of reaction temperature and time on the gasification yield, gaseous product composition and OMW treatment efficiency were investigated.

Keywords: Catalyst, Gasification, Olive mill wastewater, Ru/Al2O3, Supercritical water.

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Authors: J. Barilla, M. Lokajíček, H. Pisaková, P. Simr

Abstract:

The final biological effect of ionizing particles may be influenced strongly by some chemical substances present in cells mainly in the case of low-LET radiation. The influence of oxygen may by particularly important because oxygen is always present in living cells. The corresponding processes are then running mainly in the chemical stage of radiobiological mechanism.

The radical clusters formed by densely ionizing ends of primary or secondary charged particles are mainly responsible for final biological effect. The damage effect depends then on radical concentration at a time when the cluster meets a DNA molecule. It may be strongly influenced by oxygen present in a cell as oxygen may act in different directions: at small concentration of it the interaction with hydrogen radicals prevails while at higher concentrations additional efficient oxygen radicals may be formed.

The basic radical concentration in individual clusters diminishes, which is influenced by two parallel processes: chemical reactions and diffusion of corresponding clusters. The given simultaneous evolution may be modeled and analyzed well with the help of Continuous Petri nets. The influence of other substances present in cells during irradiation may be studied, too. Some results concerning the impact of oxygen content will be presented.

Keywords: DSB formation, chemical stage, Petri nets, radiobiological mechanism.

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Authors: L.C. Ram, R.E. Masto, Smriti Singh, R.C. Tripathi, S.K. Jha, N.K. Srivastava, A.K. Sinha, V.A. Selvi, A. Sinha

Abstract:

Coal will continue to be the predominant source of global energy for coming several decades. The huge generation of fly ash (FA) from combustion of coal in thermal power plants (TPPs) is apprehended to pose the concerns of its disposal and utilization. FA application based on its typical characteristics as soil ameliorant for agriculture and forestry is the potential area, and hence the global attempt. The inferences drawn suffer from the variations of ash characteristics, soil types, and agro-climatic conditions; thereby correlating the effects of ash between various plant species and soil types is difficult. Indian FAs have low bulk density, high water holding capacity and porosity, rich silt-sized particles, alkaline nature, negligible solubility, and reasonable plant nutrients. Findings of the demonstrations trials for more than two decades from lab/pot to field scale long-term experiments are developed as FA soil amendment technology (FASAT) by Central Institute of Mining and Fuel Research (CIMFR), Dhanbad. Performance of different crops and plant species in cultivable and problematic soils, are encouraging, eco-friendly, and being adopted by the farmers. FA application includes ash alone and in combination with inorganic/organic amendments; combination treatments including bio-solids perform better than FA alone. Optimum dose being up to 100 t/ha for cultivable land and up to/ or above 200 t/ha of FA for waste/degraded land/mine refuse, depending on the characteristics of ash and soil. The elemental toxicity in Indian FA is usually not of much concern owing to alkaline ashes, oxide forms of elements, and elemental concentration within the threshold limits for soil application. Combating toxicity, if any, is possible through combination treatments with organic materials and phytoremediation. Government initiatives through extension programme involving farmers and ash generating organizations need to be accelerated

Keywords: Fly ash, soil quality, CIMFR, FASAT, agriculture, forestry, toxicity, remediation

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Authors: A. Galashev

Abstract:

Absorption spectra of infra-red (IR) radiation of the disperse water medium absorbing the most important greenhouse gases: CO2 , N2O , CH4 , C2H2 , C2H6 have been calculated by the molecular dynamics method. Loss of the absorbing ability at the formation of clusters due to a reduction of the number of centers interacting with IR radiation, results in an anti-greenhouse effect. Absorption of O3 molecules by the (H2O)50 cluster is investigated at its interaction with Cl- ions. The splitting of ozone molecule on atoms near to cluster surface was observed. Interaction of water cluster with Cl- ions causes the increase of integrated intensity of emission spectra of IR radiation, and also essential reduction of the similar characteristic of Raman spectrum. Relative integrated intensity of absorption of IR radiation for small water clusters was designed. Dependences of the quantity of weight on altitude for vapor of monomers, clusters, droplets, crystals and mass of all moisture were determined. The anti-greenhouse effect of clusters was defined as the difference of increases of average global temperature of the Earth, caused by absorption of IR radiation by free water molecules forming clusters, and absorption of clusters themselves. The greenhouse effect caused by clusters makes 0.53 K, and the antigreenhouse one is equal to 1.14 K. The increase of concentration of CO2 in the atmosphere does not always correlate with the amplification of greenhouse effect.

Keywords: Greenhouse gases, infrared absorption and Raman spectra, molecular dynamics method, water clusters.

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Authors: Mutabar Shah, Muhammad Hassan Sayyad, Khasan S. Karimov

Abstract:

Thin films of Nickel phthalocynine (NiPc) of different thicknesses (100, 150 and 200 nm) were deposited by thermal evaporator on glass substrates with preliminary deposited aluminum electrodes to form Al/NiPc/Al surface-type capacitive humidity sensors. The capacitance-humidity relationships of the sensors were investigated at humidity levels from 35 to 90% RH. It was observed that the capacitance value increases nonlinearly with increasing humidity level. All measurements were taken at room temperature.

Keywords: Capacitive sensor, Humidity, Nickel phthalocyanine, Organic semiconductor.

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Authors: P. Narrima, C. Y. Looi, M. A. Mohd, H. M. Ali

Abstract:

Persea declinata (Bl.) Kosterm is a member of the Lauraceae family, widely distributed in Southeast Asia. It is from the same genus with avocado (Persea americana Mill), which is widely consumed as food and for medicinal purposes. In the present study, we examined the anticancer properties of Persea declinata (Bl.) Kosterm bark methanolic crude extract (PDM). PDM exhibited a potent antiproliferative effect in MCF-7 human breast cancer cells, with an IC50 value of 16.68 .g/mL after 48h of treatment. We observed that PDM caused cell cycle arrest and subsequent apoptosis in MCF-7 cells, as exhibited by increased population at G0/G1 phase, higher lactate dehydrogenase (LDH) release, and DNA fragmentation. Mechanistic studies showed that PDM caused significant elevation in ROS production, leading to perturbation of mitochondrial membrane potential, cell permeability, and activation of caspases-3/7. On the other hand, real-time PCR and Western blot analysis showed that PDM treatment increased the expression of the proapoptotic molecule, Bax, but decreased the expression of prosurvival proteins, Bcl-2 and Bcl-xL, in a dose-dependent manner. These findings imply that PDM could inhibit proliferation in MCF-7 cells via cell cycle arrest and apoptosis induction, indicating its potential as a therapeutic agent worthy of further development.

Keywords: Antiproliferative, apoptosis, MCF-7 human breast cancer, Persea declinata.

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Authors: Payman Davoodi-Nasab, Ahmad Rahbar-Kelishami, Jaber Safdari, Hossein Abolghasemi

Abstract:

The high purity rare earth elements (REEs) have been vastly used in the field of chemical engineering, metallurgy, nuclear energy, optical, magnetic, luminescence and laser materials, superconductors, ceramics, alloys, catalysts, and etc. Neodymium is one of the most abundant rare earths. By development of a neodymium–iron–boron (Nd–Fe–B) permanent magnet, the importance of neodymium has dramatically increased. Solvent extraction processes have many operational limitations such as large inventory of extractants, loss of solvent due to the organic solubility in aqueous solutions, volatilization of diluents, etc. One of the promising methods of liquid membrane processes is emulsion liquid membrane (ELM) which offers an alternative method to the solvent extraction processes. In this work, a study on Nd extraction through multi-walled carbon nanotubes (MWCNTs) assisted ELM using response surface methodology (RSM) has been performed. The ELM composed of diisooctylphosphinic acid (CYANEX 272) as carrier, MWCNTs as nanoparticles, Span-85 (sorbitan triooleate) as surfactant, kerosene as organic diluent and nitric acid as internal phase. The effects of important operating variables namely, surfactant concentration, MWCNTs concentration, and treatment ratio were investigated. Results were optimized using a central composite design (CCD) and a regression model for extraction percentage was developed. The 3D response surfaces of Nd(III) extraction efficiency were achieved and significance of three important variables and their interactions on the Nd extraction efficiency were found out. Results indicated that introducing the MWCNTs to the ELM process led to increasing the Nd extraction due to higher stability of membrane and mass transfer enhancement. MWCNTs concentration of 407 ppm, Span-85 concentration of 2.1 (%v/v) and treatment ratio of 10 were achieved as the optimum conditions. At the optimum condition, the extraction of Nd(III) reached the maximum of 99.03%.

Keywords: Emulsion liquid membrane, extraction of neodymium, multi-walled carbon nanotubes, response surface method.

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Authors: Hari Maghfiroh, Fadhila Tresna Nugraha, Harry Prabowo

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Fluorescent and WOLED are widely used because it consumes less energy. However, both lamps cause a harmonics because it has semiconductors components. Harmonic is a distorted sinusoidal electric wave and cause excess heat. This study compares the amount of harmonics generated by both lamps. The test shows that both lamps have THDv(Total Harmonics Distortion of Voltage) almost the same with average 2.5% while the average of WOLED's THDi(Total Harmonics Distortion of Current) is lower than fluorescent has. The average WOLED's THDi is 29.10 % and fluorescent's 'THDi is 87. 23 %.

Keywords: Fluorescent, harmonic, power factor, WOLED

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Authors: Shaila Ahmed, Raghu Prasad Rao Metpally, Sreedhara Sangadala, Boojala Vijay B Reddy

Abstract:

Bone growth factors, such as Bone Morphogenic Protein-2 (BMP-2) have been approved by the FDA to replace grafting for some surgical interventions, but the high dose requirement limits its use in patients. Noggin, an extracellular protein, blocks the effect of BMP-2 by binding to BMP. Preventing the BMP-2/noggin interaction will help increase the free concentration of BMP-2 and therefore should enhance its efficacy to induce bone formation. The work presented here involves computational design of novel small molecule inhibitory agents of BMP-2/noggin interaction, based on our current understanding of BMP-2, and its known putative ligands (receptors and antagonists). A successful acquisition of such an inhibitory agent of BMP-2/noggin interaction would allow clinicians to reduce the dose required of BMP-2 protein in clinical applications to promote osteogenesis. The available crystal structures of the BMPs, its receptors, and the binding partner noggin were analyzed to identify the critical residues involved in their interaction. In presenting this study, LUDI de novo design method was utilized to perform virtual screening of a large number of compounds from a commercially available library against the binding sites of noggin to identify the lead chemical compounds that could potentially block BMP-noggin interaction with a high specificity.

Keywords: Transforming growth factor-beta, Bone morphogenic proteins, Noggin, LUDI de novo design method, CAP small molecules.

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Authors: Anasheh Maridiroosi, Ali Reza Mahjoub, Hanieh Fakhri

Abstract:

Heteropoly acid nanoparticles anchored on graphene oxide based on UiO-66 were synthesized via in-situ growth hydrothermal method and tested for photodegradation of a tetracycline as critical pollutant. Results showed that presence of graphene oxide and UiO-66 with high specific surface area, great electron mobility and various functional groups make an excellent support for heteropoly acid and improve photocatalytic efficiency up to 95% for tetracycline. Furthermore, total organic carbon (TOC) analysis verified 79% mineralization of this pollutant under optimum condition.

Keywords: Heteropoly acid, graphene oxide, MOF, tetracycline.

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Authors: M. Nageswara Rao, V. S. N. K. Chaitanya, P. Vijaya Haritha

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Insulators are one of the most significant equipment in power system. The insulators’ operation may affect the power flow, line loss and reliability. The electrical parameters that influence the performance of insulator are surface leakage current, corona and dry band arcing. Electric field stresses on the insulator surface will degrade the insulating properties and lead to puncture. Electric filed stresses can be analyzed by numerical methods and experimental evaluation. As per economic aspects, evaluation by numerical methods are best. In outdoor insulation, a hydrophobic surface can facilitate to prevent water film formation on the insulation surface, which is decisive for diminishing leakage currents and partial discharge (PD) under heavy polluted environments and harsh weather conditions. Polymer materials like silicone rubber have an outstanding hydrophobic property among general insulation materials. In this paper, electrical field intensity of 220 kV porcelain and polymer double tension insulator strings at critical regions are analyzed and compared by using Finite Element Method. Hydrophobic conditions of polymer insulator with equal and unequal water molecule conditions are verified by using finite element method.

Keywords: Porcelain insulator, polymer insulator, electric field analysis, EFA, finite element method, FEM, hydrophobicity, FEMM-2D.

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Authors: Chan-Jung Liang, Shu-Huei Wang, Pei-Jhen Wu, Jaw-Shiun Tsai, Chau-Chung Wu, Yuh-Lien Chen

Abstract:

Heme oxygenase-1 (HO-1), an enzyme degrading heme to carbon monoxide, iron, and biliverdin, has been recognized as playing a crucial role in cellular defense against stressful conditions, not only related to heme release. In the present study, the effects of TNF-a on the expression of heme oxygenase-1 (HO-1) in human aortic endothelial cells (HAECs) as well as the related mechanisms were investigated. 10 ng/mL TNF-α treatment significantly increased HO-1 expression after 6h, then a further increase at 12h and declined at 24h. Treatment with 2 ng/mL of TNF-a after 12 h resulted in a significant increase in HO-1 expression, which peaked at 10 ng/mL, then declined at 20 ng/mL. TNF-α induced HO-1 expression and then HO-1 expression reduced  vascular cell adhesion molecule-1 (VCAM-1) expression. Phosphorylation studies of ERK1/2, JNK, and p38, three subgroups of mitogen-activated protein kinases (MAPKs) demonstrated TNF-α-induced ERK1/2, JNK, and p38 phosphorylation. The increase in HO-1 expression in response to TNF-α treatment was affected by pretreatment with SP600125 (a JNK inhibitor) and SB203580 (a p38 inhibitor), not with PD98059 (an ERK1/2 inhibitor). The expression of HO-1 was stronger in aortas of TNF-α-treated apo-E deficient mice when compared with control mice. These results suggest that low dose of TNF-α treatment notably induced HO-1 expression was mediated through JNK/p38 phosphorylation and may have a protective potential in cardiovascular diseases and inflammatory response through the regulation of HO-1 expression.

Keywords: Heme oxygenase-1 inflammation, endothelial cells, mitogen-activated protein kinases (MAPKs).

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