Search results for: special molecular configuration of thorium di-iodide ThI₂

Authors: Wael Al-Kouz

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Numerical simulations to study heat transfer and flow characteristics of mixed convection for rarefied gas in a square enclosure are utilized. Effect of the geometry in terms of the location of the inlet and exit openings are investigated. Moreover, effect of Knudsen number on the flow and heat transfer characteristics is illustrated and discussed. Results of the simulations show that there is a configuration that yields better heat transfer. This configuration is found to be the geometry in which the inlet opening is in the top left corner and the exit opening is at the bottom right corner. In addition, it is found that by increasing Knudsen number, Nusselt number will decrease.

Keywords: Knudsen number, mixed convection, rarefied gas, square enclosure

Procedia PDF Downloads 324

Authors: Muhammet Baldan, Emel Timuçin

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Generally, absorption and bioavailability increase if solubility increases; therefore, it is crucial to predict them in drug discovery applications. Molecular descriptors and Molecular properties are traditionally used for the prediction of water solubility. There are various key descriptors that are used for this purpose, namely Drogan Descriptors, Morgan Descriptors, Maccs keys, etc., and each has different prediction capabilities with differentiating successes between different data sets. Another source for the prediction of solubility is structural features; they are commonly used for the prediction of solubility. However, there are little to no studies that combine three or more properties or descriptors for prediction to produce a more powerful prediction model. Unlike available models, we used a combination of those features in a random forest machine learning model for improved solubility prediction to better predict and, therefore, contribute to drug discovery systems.

Keywords: solubility, molecular descriptors, machine learning, random forest

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Authors: Jarmila Zolnova, Lucia Hrebenarova, Veronika Palkova

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The interconnections between supportive sources of authorities at school and students have been proved. Lacking research in this field in Slovakia translates into absenting perception of social support by students with special educational needs. The aim of this paper (presented by the poster) is to reveal and interpret the perception of frequency and importance of authorities at school from students' perspective. The sample included 718 students aged 10 years and 1 month on average. Eighty nine students of this count were students with special educational needs. Data were obtained from the Child and Adolescent Social Support Scale (CASSS) for students. Mutual relations between teachers acting as the source of support and students were not significant. Neither was significant the support of other school employees. Both groups of students assessed the frequency and importance of social support from teachers more positively than the support from other school employees.

Keywords: intact student, pedagogue, pupil with special education needs, school employee, social support

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Authors: Z. Bayat

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A quantitative structure–property relationship (QSPR) study was performed to develop models those relate the structures of 65 Kovats retention index (RI) of adamantane derivatives. Molecular descriptors derived solely from 3D structures of the molecular compounds. The usefulness of the quantum chemical descriptors, calculated at the level of the DFT theories using 6-311+G** basis set for QSAR study of adamantane derivatives was examined. The use of descriptors calculated only from molecular structure eliminates the need to experimental determination of properties for use in the correlation and allows for the estimation of RI for molecules not yet synthesized. The prediction results are in good agreement with the experimental value. A multi-parametric equation containing maximum Four descriptors at B3LYP/6-31+G** method with good statistical qualities (R2train=0.913, Ftrain=97.67, R2test=0.770, Ftest=3.21, Q2LOO=0.895, R2adj=0.904, Q2LGO=0.844) was obtained by Multiple Linear Regression using stepwise method.

Keywords: DFT, adamantane, QSAR, Kovat

Procedia PDF Downloads 339

Authors: Seyyed Feisal Asbaghian Namin, Reza Pilafkan, Mahmood Kaffash Irzarahimi

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TThis paper considers vibration of single-layered graphene sheets using molecular dynamics (MD) and nonlocal elasticity theory. Based on the MD simulations, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), an open source software, is used to obtain fundamental frequencies. On the other hand, governing equations are derived using nonlocal elasticity and first order shear deformation theory (FSDT) and solved using generalized differential quadrature method (GDQ). The small-scale effect is applied in governing equations of motion by nonlocal parameter. The effect of different side lengths, boundary conditions and nonlocal parameter are inspected for aforementioned methods. Results are obtained from MD simulations is compared with those of the nonlocal elasticity theory to calculate appropriate values for the nonlocal parameter. The nonlocal parameter value is suggested for graphene sheets with various boundary conditions. Furthermore, it is shown that the nonlocal elasticity approach using classical plate theory (CLPT) assumptions overestimates the natural frequencies.

Keywords: graphene sheets, molecular dynamics simulations, fundamental frequencies, nonlocal elasticity theory, nonlocal parameter

Procedia PDF Downloads 477

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: Tokuei Sako

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The ground and low-lying singly-excited states of He and He-like atomic ions have been studied by the Full Configuration Interaction (FCI) method focusing on the angular correlation between two electrons in the studied systems. The two-electron angle density distribution obtained by integrating the square-modulus of the FCI wave function over the coordinates other than the interelectronic angle shows a distinct trend between the singlet-triplet pair of states for different values of the nuclear charge Zn. Further, both of these singlet and triplet distributions tend to show an increasingly stronger dependence on the interelectronic angle as Zn increases, in contrast to the well-known fact that the correlation energy approaches towards zero for increasing Zn. This controversial observation has been rationalized on the basis of the recently introduced concept of so-called conjugate Fermi holes.

Keywords: He-like systems, angular correlation, configuration interaction wave function, conjugate Fermi hole

Procedia PDF Downloads 385

Authors: A. Kaćunić, M. Ćosić, N. Kuzmanić

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Interaction between mixing and crystallization is often ignored despite the fact that it affects almost every aspect of the operation including nucleation, growth, and maintenance of the crystal slurry. This is especially pronounced in multiple impeller systems where flow complexity is increased. By choosing proper mixing parameters, what closely depends on the knowledge of the hydrodynamics in a mixing vessel, the process of batch cooling crystallization may considerably be improved. The values that render useful information when making this choice are mixing time and power consumption. The predominant motivation for this work was to investigate the extent to which radial dual impeller configuration influences mixing time, power consumption and consequently the values of metastable zone width and nucleation rate. In this research, crystallization of borax was conducted in a 15 dm3 baffled batch cooling crystallizer with an aspect ratio (H/T) of 1.3. Mixing was performed using two straight blade turbines (4-SBT) mounted on the same shaft that generated radial fluid flow. Experiments were conducted at different values of N/NJS ratio (impeller speed/ minimum impeller speed for complete suspension), D/T ratio (impeller diameter/crystallizer diameter), c/D ratio (lower impeller off-bottom clearance/impeller diameter), and s/D ratio (spacing between impellers/impeller diameter). Mother liquor was saturated at 30°C and was cooled at the rate of 6°C/h. Its concentration was monitored in line by Na-ion selective electrode. From the values of supersaturation that was monitored continuously over process time, it was possible to determine the metastable zone width and subsequently the nucleation rate using the Mersmann’s nucleation criterion. For all applied dual impeller configurations, the mixing time was determined by potentiometric method using a pulse technique, while the power consumption was determined using a torque meter produced by Himmelstein & Co. Results obtained in this investigation show that dual impeller configuration significantly influences the values of mixing time, power consumption as well as the metastable zone width and nucleation rate. A special attention should be addressed to the impeller spacing considering the flow interaction that could be more or less pronounced depending on the spacing value.

Keywords: dual impeller crystallizer, mixing time, power consumption, metastable zone width, nucleation rate

Procedia PDF Downloads 271

Authors: Mahsa Mousavi, Hamid Reza Pourshaghaghi, Mohammad Tahghighi, Henk Corporaal

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Recently, Statistic Random-Access Memory-based (SRAM-based) Field-Programmable Gate Arrays (FPGAs) are widely used in aeronautics and space systems where high dependability is demanded and considered as a mandatory requirement. Since design’s circuit is stored in configuration memory in SRAM-based FPGAs; they are very sensitive to Single Event Upsets (SEUs). In addition, the adverse effects of SEUs on the electronics used in space are much higher than in the Earth. Thus, developing fault tolerant techniques play crucial roles for the use of SRAM-based FPGAs in space. However, fault tolerance techniques introduce additional penalties in system parameters, e.g., area, power, performance and design time. In this paper, an accurate estimation of configuration memory vulnerability to SEUs is proposed for approximate-tolerant applications. This vulnerability estimation is highly required for compromising between the overhead introduced by fault tolerance techniques and system robustness. In this paper, we study applications in which the exact final output value is not necessarily always a concern meaning that some of the SEU-induced changes in output values are negligible. We therefore define and propose Approximate-based Configuration Memory Vulnerability Factor (ACMVF) estimation to avoid overestimating configuration memory vulnerability to SEUs. In this paper, we assess the vulnerability of configuration memory by injecting SEUs in configuration memory bits and comparing the output values of a given circuit in presence of SEUs with expected correct output. In spite of conventional vulnerability factor calculation methods, which accounts any deviations from the expected value as failures, in our proposed method a threshold margin is considered depending on user-case applications. Given the proposed threshold margin in our model, a failure occurs only when the difference between the erroneous output value and the expected output value is more than this margin. The ACMVF is subsequently calculated by acquiring the ratio of failures with respect to the total number of SEU injections. In our paper, a test-bench for emulating SEUs and calculating ACMVF is implemented on Zynq-7000 FPGA platform. This system makes use of the Single Event Mitigation (SEM) IP core to inject SEUs into configuration memory bits of the target design implemented in Zynq-7000 FPGA. Experimental results for 32-bit adder show that, when 1% to 10% deviation from correct output is considered, the counted failures number is reduced 41% to 59% compared with the failures number counted by conventional vulnerability factor calculation. It means that estimation accuracy of the configuration memory vulnerability to SEUs is improved up to 58% in the case that 10% deviation is acceptable in output results. Note that less than 10% deviation in addition result is reasonably tolerable for many applications in approximate computing domain such as Convolutional Neural Network (CNN).

Keywords: fault tolerance, FPGA, single event upset, approximate computing

Procedia PDF Downloads 162

Authors: K. Drabczyk, Z. Starowicz, S. Maleczek, P. Zieba

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The army, police and fire brigade commonly use dedicated equipment based on special textile materials. The properties of these textiles should ensure human life and health protection. Equally important is the ability to use electronic equipment and this requires access to the source of electricity. Photovoltaic cells integrated with such textiles can be solution for this problem in the most of outdoor circumstances. One idea may be to laminate the cells to textile without changing their properties. The main goal of this work was analyzed lamination quality of special designed semi-flexible solar module with special textile materials as a backsheet. In the first step of investigation, the quality of lamination was determined using device equipped with dynamometer. In this work, the crystalline silicon solar cells 50 x 50 mm and thin chemical tempered glass - 62 x 62 mm and 0.8 mm thick - were used. The obtained results showed the correlation between breaking force and type of textile weave and fiber. The breaking force was in the ranges: 4.5-5.5 N, 15-20 N and 30-33 N depending on the type of wave and fiber type. To verify these observations the microscopic and FTIR analysis of fibers was performed. The studies showed the special textile can be used as a backsheet of semi-flexible solar modules. This work presents a new composition of solar module with special textile layer which, to our best knowledge, has not been published so far. Moreover, the work presents original investigations on adhesion of EVA (ethylene-vinyl acetate) polymer to textile with respect to fiber structure of laminated substrate. This work is realized for the GEKON project (No. GEKON2/O4/268473/23/2016) sponsored by The National Centre for Research and Development and The National Fund for Environmental Protection and Water Management.

Keywords: flexible solar modules, lamination process, solar cells, textile for photovoltaics

Procedia PDF Downloads 332

Authors: Jana Stucke, Sean Tuling, Chris Toomer

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This study focuses on the numerical investigation of the leading edge vortex (LEV) development over a 65° swept delta wing with varying thickness and maximum thickness location and their impact on its overall performance. The tested configurations are defined by a 6% and 12 % thick biconvex aerofoil with maximum thickness location at 30% and 50% of the root chord. The results are compared to a flat plate delta wing configuration of 3.4% thickness. The largest differences are observed for the aerofoils of 12% thickness and are used to demonstrate the trends and aerodynamic characteristics from here on. It was found that the vortex structure changes with change with maximum thickness and overall thickness. This change leads to not only a reduction in lift but also in drag, especially when the maximum thickness is moved forward. The reduction in drag, however, outweighs the loss in lift thus increasing the overall performance of the configuration.

Keywords: aerodynamics, CFD, delta wing, leading edge vortices

Procedia PDF Downloads 193

Authors: Liya Kalinnikova Magnusson

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The present and ongoing research investigation are focusing on special educational origins in Moldova for children with disabilities and its development towards inclusion. The research is coordinated with related research on inclusion in Ukraine and other countries. The research interest in these issues in Moldova is caused by several reasons. The first one is based upon one of the intensive processes of deconstruction of special education institutions in Moldova since 1989. A large number of children with disabilities have been dropping out of these institutions: from 11400 students in 1989 to 5800 students in 1996, corresponding to 1% of all school-age Moldovan learners. Despite the fact that a huge number of students was integrated into regular schools and the dynamics of this data across the country was uneven (the opposite, the dynamics of exclusion was raised in Trans-Dniester on the border of Moldova), the volume of the change was evident and traditional special educational provision was under stable decline. The second reason is tied to transitional challenges, which Moldova met under the force to economic liberalisation that led the country to poverty. Deinstitutionalization of the entire state system took place in the situation of economic polarization of the society. The level of social benefits was dramatically diminished, increasing inequality. The most vulnerable from the comprehensive income consideration were families with many children, children with disabilities, children with health problems, etc.: each third child belonged to the poorest population. In 2000-2001: 87,4% of all families with children had incomes below the minimum wage. The research question raised based upon these considerations has been addressed to the investigation of particular patterns of the origins of special education and its development towards inclusion in Moldova from 1980 until the present date: what is the pattern of special education origins and what are particular arrangements of special education development towards inclusion against inequality? This is a qualitative study, with relevant peer review resources connected to the research question and national documents of educational reforms towards inclusion retrospectively and contemporary, analysed by a content analysis approach. This study utilises long term statistics completed by the respective international agencies as a result of regular monitoring of the implementation of educational reforms. The main findings were composed in three big themes: adoption of the Soviet pattern of special education, ‘endemic stress’ of breaking the pattern, and ‘paradoxes of resolution’.

Keywords: special education, statistics, educational reforms, inclusion, children with disabilities, content analysis

Procedia PDF Downloads 138

Authors: Ahmed Tamer AlMotasem, Jens Bergström, Anders Gåård, Pavel Krakhmalev, Thijs Jan Holleboom

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In sheet metal forming processes, accumulation and transfer of sheet material to tool surfaces, often referred to as galling, is the major cause of tool failure. Initiation of galling is assumed to occur due to local adhesive wear between two surfaces. Therefore, reducing adhesion between the tool and the work sheet has a great potential to improve the tool materials galling resistance. Experimental observations and theoretical studies show that the presence of primary micro-sized carbides and/or nitrides in alloyed steels may significantly improve galling resistance. Generally, decreased adhesion between the ceramic precipitates and the sheet material counter-surface are attributed as main reason to the latter observations. On the other hand, adhesion processes occur at an atomic scale and, hence, fundamental understanding of galling can be obtained via atomic scale simulations. In the present study, molecular dynamics simulations are used, with utilizing second nearest neighbor embedded atom method potential to investigate the influence of nano-sized cementite precipitates embedded in tool atoms. The main aim of the simulations is to gain new fundamental knowledge on galling initiation mechanisms. Two tool/work piece configurations, iron/iron and iron-cementite/iron, are studied under dry sliding conditions. We find that the average frictional force decreases whereas the normal force increases for the iron-cementite/iron system, in comparison to the iron/iron configuration. Moreover, the average friction coefficient between the tool/work-piece decreases by about 10 % for the iron-cementite/iron case. The increase of the normal force in the case of iron-cementite/iron system may be attributed to the high stiffness of cementite compared to bcc iron. In order to qualitatively explain the effect of cementite on adhesion, the adhesion force between self-mated iron/iron and cementite/iron surfaces has been determined and we found that iron/cementite surface exhibits lower adhesive force than that of iron-iron surface. The variation of adhesion force with temperature was investigated up to 600 K and we found that the adhesive force, generally, decreases with increasing temperature. Structural analyses show that plastic deformation is the main deformation mechanism of the work-piece, accompanied with dislocations generation.

Keywords: adhesion, cementite, galling, molecular dynamics

Procedia PDF Downloads 277

Authors: R. Suresh, Pavan Kumar Nimmagadda, Ming Zo Tan, Shane Hart, Sharp Ugwuocha

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Polycrystalline diamond compact (PDC) drill bits are extensively used in the oil and gas industry as well as the mining industry. Industry engineers continually improve upon PDC drill bit designs and hydraulic conditions. Optimized injection nozzles play a key role in improving the drilling performance and efficiency of these ever changing PDC drill bits. In the first part of this study, computational fluid dynamics (CFD) modelling is performed to investigate the hydrodynamic characteristics of drilling fluid flow around the PDC drill bit. An Open-source CFD software – OpenFOAM simulates the flow around the drill bit, based on the field input data. A specifically developed console application integrates the entire CFD process including, domain extraction, meshing, and solving governing equations and post-processing. The results from the OpenFOAM solver are then compared with that of the ANSYS Fluent software. The data from both software programs agree. The second part of the paper describes the parametric study of the PDC drill bit nozzle to determine the effect of parameters such as number of nozzles, nozzle velocity, nozzle radial position and orientations on the flow field characteristics and bit washing patterns. After analyzing a series of nozzle configurations, the best configuration is identified and recommendations are made for modifying the PDC bit design.

Keywords: ANSYS Fluent, computational fluid dynamics, nozzle configuration, OpenFOAM, PDC dill bit

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Authors: Ncoza Dlova, Tivani Mashamba-Thompson

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Garcinia livingstonei (Clusiaceae) extracts, morelloflavone- 7″- sulphate and sargaol were shown to be effective against hyper-pigmentation through inhibition of tyrosinase enzyme, in vitro . The aim of this study is to elucidate the structural mechanism through which morelloflavone- 7″- sulphate and sargaol binds human tyrosinase. Implementing a homology model to construct a tyrosinase model using the crystal structure of a functional unit from Octopus hemocyanin (PDB: 1JS8) as a reference template enabled us to create a human tyrosinase model. Molecular dynamics and binding free energy calculations were optimized to enable molecular dynamics simulation of the copper dependent inhibitors. Results show the importance of the hydrogen bond formation morelloflavone- 7″- sulphate and sargaol between compound and active site residues. Both complexes demonstrated the metallic coordination between compound and arginine residue as well as copper ions within the active site. The comprehensive molecular insight gained from this study should be vital in understanding the binding mechanism morelloflavone- 7″- sulphate and sargaol. Moreover, these results will assist in the design of novel of metal ion dependent enzyme inhibitors as potential anti-hyper-pigmentation disorder therapies.

Keywords: hyper-pigmentation disorders, dyschromia African skin, morelloflavone- 7″- sulphate, sagoal

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Authors: Ewelina Nowak, Anna Wisla-Swider, Krzysztof Danel

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Aqueous suspensions of DNA were illuminated with linearly polarized visible light and ultraviolet for 5, 15, 20 and 40 h. In order to check the nature of modification, DNA interactions were characterized by FTIR spectroscopy. For each illuminated sample, weight average molecular weight and hydrodynamic radius were measured by high pressure size exclusion chromatography. Resulting optical changes for illuminated DNA were investigated using UV-Vis spectra and photoluminescent. Optical properties show potential application in sensors based on modified DNA. Then selected DNA-surfactant complexes were illuminated with electromagnetic radiation for 5h. Molecular structure, optical characteristic were examinated for obtained complexes. Illumination led to changes of complexes physicochemical properties as compared with native DNA. Observed changes were induced by rearrangement of the molecular structure of DNA chains.

Keywords: biopolymers, deoxyribonucleic acid, ionic liquids, linearly polarized visible light, ultraviolet

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Authors: F. S. Irwansyah, I. Farida, Y. Maulana

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Studying chemistry requires the ability to understand three levels of understanding in the form of macroscopic, submicroscopic and symbolic, but the lack of emphasis on the submicroscopic level leads to the understanding of chemical concepts becoming incomplete, due to the limitations of the tools capable of providing visualization of submicroscopic concepts. The purpose of this study describes the stages of making augmented reality learning media on the concept of molecular geometry and analyze the feasibility test result of augmented reality learning media on the concept of molecular geometry. This research uses Research and Development (R & D) method which produces a product of AR learning media on molecular geometry concept and test the effectiveness of the product. Research stages include concept analysis and learning indicators, design development, validation, feasibility, and limited testing. The stages of validation and limited trial are aimed to get feedback in the form of assessment, suggestion and improvement on learning aspect, material substance aspect, visual communication aspect and software engineering aspects and media feasibility in terms of media creation purpose to be used in learning. The results of the overall feasibility test obtained r-calculation 0,7-0,9 with the interpretation of high feasibility value, whereas the result of limited trial got the percentage of eligibility with the average value equal to 70,83-92,5%. This percentage indicates that AR's learning media product on the concept of molecular geometry, deserves to be used as a learning resource.

Keywords: android, augmented reality, chemical learning, geometry

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Authors: Abdul Majid, Alia Jabeen, Nimra Zulifqar

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The inorganic molecular crystal (IMCs) due to their unusual structure has grabbed a lot of attention due to anisotropy in crystal structure. The IMCs consist of the molecular structures joined together via weak forces. Therefore, a difference between the bonding between the inter-cage and intra-cage interactions exists. To look closely at the bonding and interactions, we investigated interactions between two cages of Sb2O3 structure. The interactions were characterized via Extended Transition State-Natural Orbital for Chemical Valence-method (ETS-NOCV), Natural Bond Orbitals (NBO) and Quantum Theory of Atoms in Molecules (QTAIM). The results revealed strong intra-cage covalent bonding while weak van der Waals (vdWs) interactions along inter-cages exits. This structure cannot be termed as layered material although they have anisotropy in bonding and presence of weak vdWs interactions but its bulk is termed as inorganic layered clusters. This is due to the fact that the free standing sheet/films with these materials are not possible. This type of structures may be the most feasible to be used for the system to deal with high pressures and stress bearing materials.

Keywords: inorganic molecular crystals, density functional theory, cages, interactions

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Authors: Jungkyun Im

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Nonsteroidal anti-inflammatory drugs (NSAIDs) are effective for relieving pain and reducing inflammation. They are nonselective inhibitors of two isoforms of COX, cyclooxygenase-1 (COX-1) and cyclooxygenase-2 (COX-2), and thereby inhibiting the production of hormone-like lipid compounds such as, prostaglandins and thromboxanes which cause inflammation, pain, fever, platelet aggregation, etc. In addition, recently there are many research articles reporting the neuroprotective effect of NSAIDs in neurodegenerative diseases, such as Alzheimer’s disease (AD) and Parkinson’s disease (PD). However, the clinical use of NSAIDs in these diseases is limited by low brain distribution. Therefore, in order to assist the in-depth investigation on the pharmaceutical mechanism of flurbiprofen in neuroprotection and to make flurbiprofen a more potent drug to prevent or alleviate neurodegenerative diseases, delivery of flurbiprofen to brain should be effective and sufficient amount of flurbiprofen must penetrate the BBB thus gaining access into the patient’s brain. We have recently developed several types of guanidine-rich molecular carriers with high molecular weights and good water solubility that readily cross the blood-brain barrier (BBB) and display efficient distributions in the mouse brain. The G8 (having eight guanidine groups) molecular carrier based on D-sorbitol was found to be very effective in delivering anticancer drugs to a mouse brain. In the present study, employing the same molecular carrier, we prepared the flurbiprofen conjugate and studied its BBB permeation by mouse tissue distribution study. Flurbiprofen was attached to a molecular carrier with a fluorescein probe and multiple terminal guanidiniums. The conjugate was found to internalize into live cells and readily cross the BBB to enter the mouse brain. Our novel synthetic flurbiprofen conjugate will hopefully delivery NSAIDs into brain, and is therefore applicable to the neurodegenerative diseases treatment or prevention.

Keywords: flurbiprofen, drug delivery, molecular carrier, organic synthesis

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Authors: Tsu-Hsu Yen

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The interfacial gas adsorption presents a frequent challenge and opportunity for micro-/nano-fluidic operation. In this study, we investigate the wettability, gas accumulation, and nanobubble formation on various homogeneous surface conditions by using MD simulation, including a series of 3D and quasi-2D argon-water-solid systems simulation. To precisely determine the wettability on various substrates, several indicators were calculated. Among these wettability indicators, the water PMF (potential of mean force) has the most correlation tendency with interfacial water molecular orientation than depletion layer width and droplet contact angle. The results reveal that the aggregation of argon molecules on substrates not only depending on the level of hydrophobicity but also determined by the competition between gas-solid and water-solid interaction as well as water molecular structure near the surface. In addition, the surface nanobubble is always observed coexisted with the gas enrichment layer. The water structure adjacent to water-gas and water-solid interfaces also plays an important factor in gas out-flux and gas aggregation, respectively. The quasi-2D simulation shows that only a slight difference in the curved argon-water interface from the plane interface which suggests no noticeable obstructing effect on gas outflux from the gas-water interfacial water networks.

Keywords: gas aggregation, interfacial nanobubble, molecular dynamics simulation, wettability

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Authors: Amit Chaudhary, B. S. Yadav, P. K. Maurya, A. M., S. Srivastava, S. Singh, A. Mani

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Cold shock protein A (CspA) is major cold inducible protein present in Escherichia coli. The protein is involved in stabilizing secondary structure of RNA by working as chaperone during cold temperature. Two RNA binding motifs play key role in the stabilizing activity. This study aimed to investigate implications of low temperature on structure and RNA binding activity of E. coli CspA. Molecular dynamics simulations were performed to compare the stability of the protein at 37°C and 10 °C. The protein was mutated at RNA binding motifs and docked with RNA to assess the stability of both complexes. Results suggest that CspA as well as CspA-RNA complex is more stable at low temperature. It was also confirmed that RNP1 and RNP2 play key role in RNA binding.

Keywords: CspA, homology modelling, mutation, molecular dynamics simulation

Procedia PDF Downloads 347

Authors: Irlana C. do Mar, Thayna A. Ferreira, Dayane S. Rezende, Bruno A. M. Figueira, José M. R. Mercury

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This work presents a low-cost Mn starting material to synthesis manganese oxide octahedral molecular sieve with Mg²⁺ in the tunnel (Mg-OMS-1), based on the Mn residues from Carajás Mineral Province (Amazon, Brazil). After hydrothermal and cation exchange procedures, the Mn residues transformed to a single phase, Mg-OMS-1. The raw material and the synthesis processes were analyzed by means of X-ray diffraction (XRD), Scanning electron microscopy (SEM) and Infrared spectroscopy (FTIR). The tunnel structure was synthesized hydrothermally at 180 °C for three days without impurities. According to the XRD analysis, the formation of crystalline Mg-OMS-1 was identified through reflections at 9.8º, 12º and 18º (2θ), as well as a thermal stability around 300 ºC. The SEM analysis indicated that the final product presents good crystallinity with a homogeneous size. In addition, an intense and diagnostic FTIR band was identified at 515 cm⁻¹ related to the MnO₆ octahedral stretching vibrations.

Keywords: Mn residues , Octahedral Molecular Sieve, Synthesis, Characterization

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Authors: Belloui Bouzid

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In this paper, broadband design of erbium doped fiber amplifier (EDFA) is demonstrated and proved experimentally. High and broad gain is covered in C and L bands. The used technique combines, in one configuration, two double passes with split band structure for the amplification of two traveled signals one for the C band and the other for L band. This new topology is to investigate the trends of high gain and wide amplification at different status of pumping power, input wavelength, and input signal power. The presented paper is to explore the performance of EDFA gain using what it can be called double pass double branch wide band amplification configuration. The obtained results show high gain and wide broadening range of 44.24 dB and 80 nm amplification respectively.

Keywords: erbium doped fiber amplifier, erbium doped fiber laser, optical amplification, fiber laser

Procedia PDF Downloads 231

Authors: Riccardo Zanni, Maria Galvez-Llompart, Ramon Garcia-Domenech, Jorge Galvez

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Biopesticides, such as naturally occurring chemicals, pheromones, fungi, bacteria and insect predators are often a winning choice in crop protection because of their environmental friendly profile. They are considered to have lower toxicity than traditional pesticides. After almost a century of pesticides use, resistances to traditional insecticides are wide spread, while those to bioinsecticides have raised less attention, and resistance management is frequently neglected. This seems to be a crucial mistake since resistances have already occurred for many marketed biopesticides. With an eye to the future, we present here a selection of new natural occurring chemicals as potential bioinsecticides. The molecules were selected using a consolidated mathematical paradigm called molecular topology. Several QSAR equations were depicted and subsequently applied for the virtual screening of hundred thousands molecules of natural origin, which resulted in the selection of new potential bioinsecticides. The most innovative aspect of this work does not only reside in the importance of the identification of new molecules overcoming biopesticides’ resistances, but on the possibility to promote shared knowledge in the field of green chemistry through this unique in silico discipline named molecular topology.

Keywords: green chemistry, QSAR, molecular topology, biopesticide

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Authors: Sylvia Mac

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This ethnographic case study examines disaster capitalism, neoliberal market-based school reforms, and disability through the lens of Disability Studies in Education. More specifically, it explores neoliberalism and special education at a small, urban charter school in a large city in California and the (re)production of social inequality. The study uses Sociology of Special Education to examine the ways in which special education is used to sort and stratify disabled students. At a time when rhetoric surrounding public schools is framed in catastrophic and dismal language in order to justify the privatization of public education, small urban charter schools must be examined to learn if they are living up to their promise or acting as another way to maintain economic and racial segregation. The study concludes that neoliberal contexts threaten successful inclusive education and normalize poor, disabled students’ continued low achievement and poor post-secondary outcomes. This ethnographic case study took place at a small urban charter school in a large city in California. Participants included three special education students, the special education teacher, the special education assistant, a regular education teacher, and the two founders and charter writers. The school claimed to have a push-in model of special education where all special education students were fully included in the general education classroom. Although presented as fully inclusive, some special education students also attended a pull-out class called Study Skills. The study found that inclusion and neoliberalism are differing ideologies that cannot co-exist. Successful inclusive environments cannot thrive while under the influences of neoliberal education policies such as efficiency and cost-cutting. Additionally, the push for students to join the global knowledge economy means that more and more low attainers are further marginalized and kept in poverty. At this school, neoliberal ideology eclipsed the promise of inclusive education for special education students. This case study has shown the need for inclusive education to be interrogated through lenses that consider macro factors, such as neoliberal ideology in public education, as well as the emerging global knowledge economy and increasing income inequality. Barriers to inclusion inside the school, such as teachers’ attitudes, teacher preparedness, and school infrastructure paint only part of the picture. Inclusive education is also threatened by neoliberal ideology that shifts the responsibility from the state to the individual. This ideology is dangerous because it reifies the stereotypes of disabled students as lazy, needs drains on already dwindling budgets. If these stereotypes persist, inclusive education will have a difficult time succeeding. In order to more fully examine the ways in which inclusive education can become truly emancipatory, we need more analysis on the relationship between neoliberalism, disability, and special education.

Keywords: case study, disaster capitalism, inclusive education, neoliberalism

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Authors: Merouane Salhi, Toufik Zebbiche, Omar Abada

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When the stagnation pressure of perfect gas increases, the specific heat and their ratio do not remain constant anymore and start to vary with this pressure. The gas does not remain perfect. Its state equation change and it becomes a real gas. In this case, the effects of molecular size and inter molecular attraction forces intervene to correct the state equation. The aim of this work is to show and discuss the effect of stagnation pressure on supersonic thermo dynamical, physical and geometrical flow parameters, to find a general case for real gas. With the assumptions that Berthelot’s state equation accounts for molecular size and inter molecular force effects, expressions are developed for analyzing supersonic flow for thermally and calorically imperfect gas lower than the dissociation molecules threshold. The designs parameters for supersonic nozzle like thrust coefficient depend directly on stagnation parameters of the combustion chamber. The application is for air. A computation of error is made in this case to give a limit of perfect gas model compared to real gas model.

Keywords: supersonic flow, real gas model, Berthelot’s state equation, Simpson’s method, condensation function, stagnation pressure

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Authors: Zeeshan Ahmed, Ajinkya Sarode, Pratik Basarkar, Atul Bhargav, Debjyoti Banerjee

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The use of CO₂ in oil recovery and in CO₂ capture and storage is gaining traction in recent years. These applications involve heat transfer between CO₂ and the base fluid, and hence, there arises a need to improve the thermal conductivity of CO₂ to increase the process efficiency and reduce cost. One way to improve the thermal conductivity is through nanoparticle addition in the base fluid. The nanofluid model in this study consisted of copper (Cu) nanoparticles in varying concentrations with CO₂ as a base fluid. No experimental data are available on thermal conductivity of CO₂ based nanofluid. Molecular dynamics (MD) simulations are an increasingly adopted tool to perform preliminary assessments of nanoparticle (NP) fluid interactions. In this study, the effect of the formation of a nanolayer (or molecular layering) at the gas-solid interface on thermal conductivity is investigated using equilibrium MD simulations by varying NP diameter and keeping the volume fraction (1.413%) of nanofluid constant to check the diameter effect of NP on the nanolayer and thermal conductivity. A dense semi-solid fluid layer was seen to be formed at the NP-gas interface, and the thickness increases with increase in particle diameter, which also moves with the NP Brownian motion. Density distribution has been done to see the effect of nanolayer, and its thickness around the NP. These findings are extremely beneficial, especially to industries employed in oil recovery as increased thermal conductivity of CO₂ will lead to enhanced oil recovery and thermal energy storage.

Keywords: copper-CO2 nanofluid, molecular dynamics simulation, molecular interfacial layer, thermal conductivity

Procedia PDF Downloads 306

Authors: Ömer Tamer, Davut Avcı, Yusuf Atalay

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Novel picolinate complex of manganese(II) ion, [Mn(pic)2] [pic: picolinate or 2-pyridinecarboxylate], was prepared and fully characterized by single crystal X-ray structure determination. The manganese(II) complex was characterized by FT-IR, FT-Raman and UV–Vis spectroscopic techniques. The C=O, C=N and C=C stretching vibrations were found to be strong and simultaneously active in IR and spectra. In order to support these experimental techniques, density functional theory (DFT) calculations were performed at Gaussian 09W. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, the calculated data show that the predicted geometries can reproduce the structural parameters. The molecular modeling and calculations of IR, Raman and UV-vis spectra were performed by using DFT levels. Nonlinear optical (NLO) properties of synthesized complex were evaluated by the determining of dipole moment (µ), polarizability (α) and hyperpolarizability (β). Obtained results demonstrated that the manganese(II) complex is a good candidate for NLO material. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. The highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) which is also known the frontier molecular orbitals were simulated, and obtained energy gap confirmed that charge transfer occurs within manganese(II) complex. Molecular electrostatic potential (MEP) for synthesized manganese(II) complex displays the electrophilic and nucleophilic regions. From MEP, the the most negative region is located over carboxyl O atoms while positive region is located over H atoms.

Keywords: DFT, picolinate, IR, Raman, nonlinear optic

Procedia PDF Downloads 466

Authors: Lidija R. Jevrić, Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević

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This study considers the selection of the most suitable in silico molecular descriptors that could be used for s-triazine pesticides characterization. Suitable descriptors among topological, geometrical and physicochemical are used for quantitative structure-retention relationships (QSRR) model establishment. Established models were obtained using linear regression (LR) and multiple linear regression (MLR) analysis. In this paper, MLR models were established avoiding multicollinearity among the selected molecular descriptors. Statistical quality of established models was evaluated by standard and cross-validation statistical parameters. For detection of similarity or dissimilarity among investigated s-triazine pesticides and their classification, principal component analysis (PCA) and hierarchical cluster analysis (HCA) were used and gave similar grouping. This study is financially supported by COST action TD1305.

Keywords: chemometrics, classification analysis, molecular descriptors, pesticides, regression analysis

Procedia PDF Downloads 357

Authors: Mei-Feng, Yude-Fan, Min-Zhu

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Based on PLC and kingview, this paper proposed a method that designed a set of the automatic control system according to the craft flow and demands for granulation product line. There were the main station and subordinate stations in PLC which were communicated by PROFIBUS network. PLC and computer were communicated by Ethernet network. The conversation function between human and machine was realized by kingview software, including actual time craft flows, historic report curves and product report forms. The construction of the control system, hardware collocation and software design were introduced. Besides these, PROFIBUS network frequency conversion control, the difficult points and configuration software design were elaborated. The running results showed that there were several advantages in the control system. They were high automatic degree, perfect function, perfect steady and convenient operation.

Keywords: PLC, PROFIBUS, configuration, frequency

Procedia PDF Downloads 369