Search results for: molecular dipole moment

Authors: Asma Ahmed Aljohani, Mohammed Orif

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The concentration of polycyclic aromatic hydrocarbons (PAH) in clam (A. glabrata) was examined in samples collected from Alseef Beach, 30 km south of Jeddah city. Gas chromatography-mass spectrometry (GC-MS) was used to analyse the 14 PAHs. The concentration of total PAHs was found to range from 11.521 to 40.149 ng/gdw with a mean concentration of 21.857 ng/gdw, which is lower compared to similar studies. The lower molecular weight PAHs with three rings comprised 18.14% of the total PAH concentrations in the clams, while the high molecular weight PAHs with four rings, five rings, and six rings account for 81.86%. Diagnostic ratios for PAH source distinction suggested pyrogenic or anthropogenic sources.

Keywords: bivalves, biomonitoring, hydrocarbons, PAHs

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Authors: Jyoti Wadhwa, Arvinder Singh

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This work presents the theoretical investigation of an enhanced second-harmonic generation of higher-order Gaussian laser beam in plasma having a density ramp. The mechanism responsible for the self-focusing of a laser beam in plasma is considered to be the relativistic mass variation of plasma electrons under the effect of a highly intense laser beam. Using the moment theory approach and considering the Wentzel-Kramers-Brillouin approximation for the non-linear Schrodinger wave equation, the differential equation is derived, which governs the spot size of the higher-order Gaussian laser beam in plasma. The nonlinearity induced by the laser beam creates the density gradient in the background plasma electrons, which is responsible for the excitation of the electron plasma wave. The large amplitude electron plasma wave interacts with the fundamental beam, which further produces the coherent radiations with double the frequency of the incident beam. The analysis shows the important role of the different modes of higher-order Gaussian laser beam and density ramp on the efficiency of generated harmonics.

Keywords: density rippled plasma, higher order Gaussian laser beam, moment theory approach, second harmonic generation.

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Authors: A. Douka, S. Vouyiouka, L. M. Papaspyridi, D. Korres, C. Papaspyrides

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A "green" process was studied for the preparation of partially renewable aliphatic polyesters based on 1,4-butanediol and 1,8-octanediol with various diacids and derivatives, namely diethyl succinate, adipic acid, sebacic acid, 1,12-dodecanedioic acid and 1,14-tetradecanedioic acid. A first step of enzymatic prepolymerization was carried out in the presence of two different solvents, toluene and diphenylether, applying molecular sieves and vacuum, respectively, to remove polycondensation by-products. Poly(octylene adipate) (PE 8.6), poly(octylene dodecanate)(PE 8.12) and poly(octylene tetradecanate) (PE 8.14) were firstly enzymatically produced in toluene using molecular sieves giving however, low-molecular-weight products. Thereafter, the synthesis of PE 8.12 and PE 8.14 was examined under optimized conditions using diphenylether as solvent and a more vigorous by-product removal step, such as application of vacuum. Apart from these polyesters, the optimized process was also implemented for the production of another long-chain polyester-poly(octylene sebacate) (PE 8.10) and a short-chain polyester-poly(butylene succinate) (PE 4.4). Subsequently, bulk post-polymerization in the melt or solid state was performed. SSP runs involved absence of biocatalyst and reaction temperatures (T) in the vicinity of the prepolymer melting point (Tm-T varied between 15.5 up to 4oC). Focusing on PE 4.4 and PE 8.12, SSP took place under vacuum or flowing nitrogen leading to increase of the molecular weight and improvement of the end product physical appearance and thermal properties.

Keywords: aliphatic polyester, enzymatic polymerization, solid state polymerization, Novozym 435

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Authors: Strahinja Kovačević, Sanja Podunavac-Kuzmanović, Lidija Jevrić, Cristina Prandi, Piermichele Kobauri

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The present study is based on molecular modeling of a series of twelve 5-(4-substituent-phenoxy)-3-methylfuran-2(5H)-one derivatives which have potential of strigolactones mimics toward Striga hermonthica. The first step of the analysis included the calculation of molecular descriptors which numerically describe the structures of the analyzed compounds. The descriptors ALOGP (lipophilicity), AClogS (water solubility) and BBB (blood-brain barrier penetration), served as the input variables in multiple linear regression (MLR) modeling of germination activity toward S. hermonthica. Two MLR models were obtained. The first MLR model contains ALOGP and AClogS descriptors, while the second one is based on these two descriptors plus BBB descriptor. Despite the braking Topliss-Costello rule in the second MLR model, it has much better statistical and cross-validation characteristics than the first one. The ALOGP and AClogS descriptors are often very suitable predictors of the biological activity of many compounds. They are very important descriptors of the biological behavior and availability of a compound in any biological system (i.e. the ability to pass through the cell membranes). BBB descriptor defines the ability of a molecule to pass through the blood-brain barrier. Besides the lipophilicity of a compound, this descriptor carries the information of the molecular bulkiness (its value strongly depends on molecular bulkiness). According to the obtained results of MLR modeling, these three descriptors are considered as very good predictors of germination activity of the analyzed compounds toward S. hermonthica seeds. This article is based upon work from COST Action (FA1206), supported by COST (European Cooperation in Science and Technology).

Keywords: chemometrics, germination activity, molecular modeling, QSAR analysis, strigolactones

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Authors: Maria Pintea, Nigel Mason

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Induced chemistry is one of the newest pathways in the nanotechnology field with applications in the focused electron beam induced processes for deposition of nm scale structures. Si(OPr)₄ and Ti(OEt)₄ are two of the precursors that have not been so extensively researched, though highly sought for semiconductor and medical applications fields, the two compounds make good candidates for FEBIP and are the subject of velocity slice map imaging analysis for deposition purposes, offering information on kinetic energies, fragmentation channels, and angular distributions. The velocity slice map imaging technique is a method used for the characterization of molecular dynamics of the molecule and the fragmentation channels as a result of induced chemistry. To support the gas-phase analysis, Meso-Bio-Nano simulations of irradiation dynamics studies are employed with final results on Fe(CO)₅ deposited on various substrates. The software is capable of running large scale simulations for complex biomolecular, nano- and mesoscopic systems with applications to thermos-mechanical DNA damage, complex materials, gases, nanoparticles for cancer research and deposition applications for nanotechnology, using a large library of classical potentials, many-body force fields, molecular force fields involved in the classical molecular dynamics.

Keywords: focused electron beam induced deposition, FEBID, induced chemistry, molecular dynamics, velocity map slice imaging

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Authors: A. Bayoumi, M. Abdallah, F. Hage Chehade

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Structures on the ground surface bear impact from the tunneling-induced settlement, especially when twin tunnels are constructed. The tunneling influence on the structure is considered as a critical issue based on the construction procedure and relative position of tunnels. Lebanon is suffering from a traffic phenomenon caused by the lack of transportation systems. After several traffic counts and geotechnical investigations in Beirut city, efforts aim for the construction of tunneling systems. In this paper, we present a non-linear numerical modeling of the effect of the twin tunnels constructions on the structures located at soil surface for a particular site in Beirut. A parametric study, which concerns the geometric configuration of tunnels, the distance between their centers, the construction order, and the position of the structure, is performed. The tunnel-soil-structure interaction is analyzed by using the non-linear finite element modeling software PLAXIS 2D. The results of the surface settlement and the bending moment of the structure reveal significant influence when the structure is moved away, especially in vertical aligned tunnels.

Keywords: bending moment, elastic modulus, horizontal twin tunnels, soil, structure location, surface settlement, vertical twin tunnels

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Authors: Sundus Mona, Atif Adnan, Babar Ali, Fareeha Arshad, Allah Rakha

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Molecular diversity is the variation in the abundance of species. Forensic entomology is a neglected field in Pakistan. Insects collected from the crime scene should be handled by forensic entomologists who are currently virtually non-existent in Pakistan. Correct identification of insect specimen along with knowledge of their biodiversity can aid in solving many problems related to complicated forensic cases. Inadequate morphological identification and insufficient thermal biological studies limit the entomological utility in Forensic Medicine. Recently molecular identification of entomological evidence has gained attention globally. DNA barcoding is the latest and established method for species identification. Only proper identification can provide a precise estimation of postmortem intervals. Arthropods are known to be the first tourists scavenging on decomposing dead matter. The objective of the proposed study was to identify species by molecular techniques and analyze their phylogenetic importance with barcoded necrophagous insect species of early succession on human cadavers. Based upon this identification, the study outcomes will be the utilization of established DNA bar codes to identify carrion feeding insect species for concordant estimation of post mortem interval. A molecular identification method involving sequencing of a 658bp ‘barcode’ fragment of the mitochondrial cytochrome oxidase subunit 1 (CO1) gene from collected specimens of unknown dipteral species from cadavers of Lahore was evaluated. Nucleotide sequence divergences were calculated using MEGA 7 and Arlequin, and a neighbor-joining phylogenetic tree was generated. Three species were identified, Chrysomya megacephala, Chrysomya saffranea, and Chrysomya rufifacies with low genetic diversity. The fixation index was 0.83992 that suggests a need for further studies to identify and classify forensically relevant insects in Pakistan. There is an exigency demand for further research especially when immature forms of arthropods are recovered from the crime scene.

Keywords: molecular diversity, DNA barcoding, species identification, forensically relevant

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Authors: Luguang Qi, Chuang Xie

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In recent years, there has been an increase in the number of reports on cocrystal polymorphism and stoichiomorphism. However, the research on the factors that influence these phenomena is limited. Herein, picolinamide (PAM), nicotinamide (NAM), and isonicotinamide (INA) were selected as co-formers to form multicomponent solids with 4-chloro-3-sulfamoylbenzoic acid (CSBA). Six new cocrystal forms of CSBA were discovered, and their crystal structures were determined. It was found that PAM and NAM can only form one cocrystal with CSBA, while INA can form up to four cocrystals, including both cocrystal polymorphism and stoichiomorphism. Molecular electrostatic potential analysis and crystal structure analysis showed that the functional group position of PAM limited the diversity of cocrystal synthons, while the lattice energy limited the diversity of cocrystal synthons when NAM acted as a co-former. Only INA was not subject to these restrictions when forming cocrystals. Finally, the influence of solvents on cocrystals was illustrated by determining the ternary phase diagrams. The mechanism of two similar solvents, ethyl acetate, and acetone, controlling the crystallization of cocrystal polymorphism was analyzed by molecular simulations.

Keywords: cocrystal polymorphism, cocrystal stoichiomorphism, phase diagram, molecular simulation

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Authors: Ruqaiya Khalil, Saman Usmani, Zaheer Ul-Haq

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The accurate characterization of ligand binding affinity is indispensable for designing molecules with optimized binding affinity. Computational tools help in many directions to predict quantitative correlations between protein-ligand structure and their binding affinities. Molecular dynamics (MD) simulation is a modern state-of-the-art technique to evaluate the underlying basis of ligand-protein interactions by characterizing dynamic and energetic properties during the event. Autoimmune diseases arise from an abnormal immune response of the body against own tissues. The current regimen for the described condition is limited to immune-modulators having compromised pharmacodynamics and pharmacokinetics profiles. One of the key player mediating immunity and tolerance, thus invoking autoimmunity is Interleukin-2; a cytokine influencing the growth of T cells. Molecular dynamics simulation techniques are applied to seek insight into the inhibitory mechanisms of newly synthesized compounds that manifested immunosuppressant potentials during in silico pipeline. In addition to estimation of free energies associated with ligand binding, MD simulation yielded us a great deal of information about ligand-macromolecule interactions to evaluate the pattern of interactions and the molecular basis of inhibition. The present study is a continuum of our efforts to identify interleukin-2 inhibitors of both natural and synthetic origin. Herein, we report molecular dynamics simulation studies of Interluekin-2 complexed with different antagonists previously reported by our group. The study of protein-ligand dynamics enabled us to gain a better understanding of the contribution of different active site residues in ligand binding. The results of the study will be used as the guide to rationalize the fragment based synthesis of drug-like interleukin-2 inhibitors as immune-modulators.

Keywords: immuno-modulators, MD simulation, protein-ligand interaction, structure-based drug design

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Authors: Anita Jäger, Andrew Salazar, Jörg von Hagen, Harald Kolmar

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In the treatment of individuals with sensitive and psoriatic skin, several inflammation and itch-related molecular and cellular targets have been identified, but many of these have yet to be characterized. In this study, we present two potential targets in the skin that can be linked to the inflammation and itch cycle. 11ßHSD1 is the enzyme responsible for converting inactive cortisone to active cortisol used to transmit signals downstream. The activation of the receptor NK1R correlates with promoting inflammation and the perception of itch and pain in the skin. In this study, both targets have been investigated based on their involvement in inflammation. The role of both identified targets was characterized based on the secretion of inflammation cytokine- IL6, IL-8, and CCL2, as well as phosphorylation and signaling pathways. It was found that treating skin cells with molecules able to inhibit inflammatory pathways results in the reduction of inflammatory signaling molecules secreted by skin cells and increases their proliferative capacity. Therefore, these molecular targets and their associated pathways show therapeutic potential and can be mitigated via small molecules. This research can be used for further studies in inflammation and itch pathways and can help to treat pathological symptoms.

Keywords: inflammation, itch, signaling pathway, skin

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Authors: A. G. Barua, Uttam Rajkhowa, Pranjal Moni Nath, Nur Abdul Kadir

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Mycobacterium tuberculosis (MTB) is one of the most closely-related intracellular bacterial pathogens, grouped as the M. tuberculosis complex (MTC). MTB, the primary agent of human tuberculosis (TB), can develop clinical TB in animals as 75 percent of canine mycobacterial infection is caused by close contact with an infected human being. In the present study, molecular detection of TB in dogs in three North-eastern states of India, Assam Mizoram, and Nagaland was carried out. So far, there has been a lack of systematic study in these regions, hampered by slow diagnostic methods and poor infrastructure. In an attempt to rectify this situation, molecular epidemiology was carried out for nine months to detect canine TB in a sample of 340 dogs. Isolation of DNA was done with swabs (throat/nasal), nodules of lungs and fluids from 100 suspected dogs and the molecular study were carried out with the help of conventional and real-time PCR. Post-mortem study was also carried out. Our results showed that the prevalence of clinical TB in dogs from a high-risk setting was 1 percent. However, the prevalence of immunological sensitization to M. tuberculosis antigen in dogs living in contact with sputum smeared positive TB cases was almost 50 percent. The latter setting had the maximum impact in terms of TB transmission. During the study period, a survey with a standard questionnaire was carried out in the TB hospitals to study reverse zoonosis. It was observed that an infected human being was one of the major risk factors for dogs to contract the infection. This observation was drawn by examining the probable airborne transmission from humans to their pets or strays. The present study helped to discover the nuances of TB transmission more clearly and systematically as compared to other sporadic tests to detect MTB in canine.

Keywords: Assam and Nagaland, canine TB, India, molecular detection, tuberculosis

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Authors: N. H. Hamid, M. S. Syaref, M. I. Adiyanto, M. Mohamed

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A one-half scale of single-bay two-storey RC frame together with foundation beam and mass concrete block is investigated. Moment resisting RC frame was designed using EC8 by including the provision for seismic loading and detailing of its connection. The objective of the experimental work is to determine seismic behaviour RC frame under in-plane lateral cyclic loading using displacement control method. A double actuator is placed at centre of the mass concrete block at top of frame to represent the seismic load. The percentage drifts are starting from ±0.01% until ±2.25% with increment of ±0.25% drift. The ultimate lateral load of 158.48 kN was recorded at +2.25% drift in pushing and -126.09 kN in pulling direction. From the experimental hysteresis loops, the parameters such as lateral strength capacity, stiffness, ductility and equivalent viscous damping can be obtained. RC frame behaves in the elastic manner followed by inelastic behaviour after reaches the yield limit. The ductility value for this type frame is 4 which lies between the limit 3 and 6. Therefore, it is recommended to build this RC frame for moderate seismic regions under Ductility Class Medium (DCM) such as in Sabah, East Malaysia.

Keywords: single bay, moment resisting RC frame, ductility class medium, inelastic behavior, seismic load

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Authors: Sihana Ahmeti Lika, Merita Dauti, Ledjan Malaj

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The objective of this study is to analyze the prophylactic usage of low molecular weight heparine (LMWH) along pregnancy and the correlation between their usage and month/week of pregnancy, in the Department of Gynecology and Obstetrics, at Clinical Hospital in Tetovo. A retrospective study was undertaken during 01 January–31 December 2012. Over of one year, the total number of patients was 4636. Among the 1447 (32.21%) pregnant women, 298 (20.59%) of them were prescribed LMWH. The majority of patients given LMWH, 119 (39.93%) were diagnosed hypercoagulable. The age group with the highest attendance was 25-35, 141 patients (47.32%). For 195 (65.44%) patients, this was their first pregnancy. Earliest stage of using LMWH was the second month of pregnancy 4 (1.34%) cases. The most common patients, were 70 women along the seventh month (23.49%), followed by 68 in the ninth month of pregnancy (22.81%). Women in the 28th gestational week, were found to be the most affected, a total of 55 (78.57%) were in that week. Clexane 2000 and Fraxiparine 0.3 were the most common for which low molecular weight heparine was prescribed. The number of patients which received Clexane 2000 was 84 (28.19%), followed by those with Fraxiparine 0.3 81 (27.18%). The administration of LMWH is associated with long hospitalization (median 14,6 days).

Keywords: hypercoagulable state, low moleculare weight heparine, month of pregnancy, pregnant women

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Authors: Walid Mousa, Mohamed Nayel, Ahmed Zaghawa, Akram Salama, Ahmed El-Sify, Hesham Rashad, Dina El-Shafey

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Mycoplasmosis in small ruminants constitutes a serious contagious problem in smallholders causing severe economic losses worldwide. This study was conducted to determine the clinical, Minimum Inhibitory Concentration (MIC) and molecular characterization of Mycoplasma species associated in sheep breeding herds in Menoufiya governorate, Egypt. Out of the examination of 400 sheep, 104 (26%) showed respiratory manifestations, nasal discharges, cough and conjunctivitis with systemic body reaction. Meanwhile, out of these examined sheep, only 56 (14%) were positive for mycoplasma isolation onto PPLO(Pleuropneumonia-like organisms) specific medium. The MIC for evaluating the efficacy of sensitivity of Mycoplasma isolates against different antibiotics groups revealed that both the Linospectin and Tylosin with 2ug, 0.25ug/ml concentration were the most effective antibiotics for Mycoplasma isolates. The application of PCR was the rapid, specific and sensitive molecular approach for detection of M. ovipneumoniae, and M. arginine at 390 and 326 bp, respectively, in all tested isolates. In conclusion, the diagnosis of Mycoplsamosis in sheep is important to achieve effective control measures and minimizing the disease dissemination among sheep herds.

Keywords: MIC, mycoplasmosis, PCR, sheep

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Authors: Hosam Abdelhady

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Filming the behaviors of individual DNA molecules in their environment when they interact with individual medicinal nano-polymers in a molecular scale has opened the door to understand the effect of the molecular shape, size, and incubation time with nanocarriers on optimizing the design of robust genetic Nano molecules able to resist the enzymatic degradation, enter the cell, reach to the nucleus and kill individual cancer cells in their environment. To this end, we will show how we applied the 4D AFM as a guide to finetune the design of genetic nanoparticles and to film the effects of these nanoparticles on the nanomechanical and morphological profiles of individual cancer cells.

Keywords: AFM, dendrimers, nanoparticles, DNA, gene therapy, imaging

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Authors: Oscar Corredor, Alexander Guzman, Adan Leon

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Density is a bulk physical property that indicates the quality of a petroleum fraction. It is also a useful property to estimate various physicochemical properties of fraction and petroleum fluids; however, the determination of density of extra heavy residual (EHR) fractions by standard methodologies, (ASTM D70) shows limitations for samples with higher densities than 1.0879 g/cm3. For this reason, a dilution methodology was developed in order to determinate density for those particular fractions, 87 (EHR) fractions were obtained as products of the fractionation of Colombian typical Vacuum Distillation Residual Fractions using molecular distillation (MD) and extraction with Solvent N-hexane in Supercritical Conditions (SFEF) pilot plants. The proposed methodology showed reliable results that can be demonstrated with the standard deviation of repeatability and reproducibility values of 0.0031 and 0.0061 g/ml respectively. In the same way, it was possible to determine densities in fractions EHR up to 1.1647g/cm3 and °API values obtained were ten times less than the water reference value.

Keywords: API, density, vacuum residual, molecular distillation, supercritical fluid extraction

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Authors: Riki H. Patel, Arpan H. Desai, Trushit Upadhyaya

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This paper presents a new small electrically antenna rectangular X- band micro-strip patch antenna loaded with material Rogers RT/duroid 5870 (tm). The present discussion focuses on small Electrically antenna which are electrically small compared to wave length the performance of electrically small antenna are closely related to their electrical size, the gain can be increased to maintain the efficiency of the radiator. Basically micro-strip Patch antennas have been used in satellite communications and for their good characteristics such as lightness, low cost, and so on. Here in the design H- shape folded dipole, which increase the band width of the antenna.

Keywords: electrically small antennas, X-band application, antenna, micro-strip patch, frequency antenna, feed, gain

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Authors: Kwedi L. M. Nsah, Hisao Uchiki

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Quantum computation is a new and exciting field making use of quantum mechanical phenomena. In classical computers, information is represented as bits, with values either 0 or 1, but a quantum computer uses quantum bits in an arbitrary superposition of 0 and 1, enabling it to reach beyond the limits predicted by classical information theory. lanthanide ion quantum computer is an organic crystal, having a lanthanide ion. Europium is a favored lanthanide, since it exhibits nuclear spin coherence times, and Eu(III) is photo-stable and has two stable isotopes. In a europium organic crystal, the key factor is the mutual dipole-dipole interaction between two europium atoms. Crystals of the complex were formed by making a 2 :1 reaction of Eu(fod)3 and bpm. The transparent white crystals formed showed brilliant red luminescence with a 405 nm laser. The photoluminescence spectroscopy was observed both at room and cryogenic temperatures (300-14 K). The luminescence spectrum of [Eu(fod)3(μ-bpm) Eu(fod)3] showed characteristic of Eu(III) emission transitions in the range 570–630 nm, due to the deactivation of 5D0 emissive state to 7Fj. For the application of dinuclear Eu3+ complex to q-bit device, attention was focused on 5D0 -7F0 transition, around 580 nm. The presence of 5D0 -7F0 transition at room temperature revealed that at least one europium symmetry had no inversion center. Since the line was unsplit by the crystal field effect, any multiplicity observed was due to a multiplicity of Eu3+ sites. For q-bit element, more narrow line width of 5D0 → 7F0 PL band in Eu3+ ion was preferable. Cryogenic temperatures (300 K – 14 K) was applicable to reduce inhomogeneous broadening and distinguish between ions. A CCD image sensor was used for low temperature Photoluminescence measurement, and a far better resolved luminescent spectrum was gotten by cooling the complex at 14 K. A red shift by 15 cm-1 in the 5D0 - 7F0 peak position was observed upon cooling, the line shifted towards lower wavenumber. An emission spectrum at the 5D0 - 7F0 transition region was obtained to verify the line width. At this temperature, a peak with magnitude three times that at room temperature was observed. The temperature change of the 5D0 state of Eu(fod)3(μ-bpm)Eu(fod)3 showed a strong dependence in the vicinity of 60 K to 100 K. Thermal quenching was observed at higher temperatures than 100 K, at which point it began to decrease slowly with increasing temperature. The temperature quenching effect of Eu3+ with increase temperature was caused by energy migration. 100 K was the appropriate temperature for the observation of the 5D0 - 7F0 emission peak. Europium dinuclear complex bridged by bpm was successfully prepared and monitored at cryogenic temperatures. At 100 K the Eu3+-dope complex has a good thermal stability and this temperature is appropriate for the observation of the 5D0 - 7F0 emission peak. Sintering the sample above 600o C could also be a method to consider but the Eu3+ ion can be reduced to Eu2+, reasons why cryogenic temperature measurement is preferably over other methods.

Keywords: Eu(fod)₃, europium dinuclear complex, europium ion, quantum bit, quantum computer, 2, 2-bipyrimidine

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Authors: Shagufta Tabassum

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The study of dielectric properties in a binary mixture of liquids is very useful to understand the liquid structure, molecular interaction, dynamics, and kinematics of the mixture. Time-domain reflectometry (TDR) is a powerful tool for studying the cooperation and molecular dynamics of the H-bonded system. In this paper, we discuss the basic calibration and normalization procedure for time-domain reflectometry measurements. Our approach is to explain the different types of error occur during TDR measurements and how these errors can be eliminated or minimized.

Keywords: time domain reflectometry measurement techinque, cable and connector loss, oscilloscope loss, and normalization technique

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Authors: Nisha Prakash, Kritika Anand, Arun Barvat, Prabir Pal, Sonachand Adhikari, Suraj P. Khanna

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Group-III nitride semiconductors (GaN, AlN, InN and their ternary and quaternary compounds) have attracted a great deal of attention for the development of high-performance Ultraviolet (UV) photodetectors. Any midgap defect states in the epitaxial grown film have a direct influence on the photodetectors responsivity. The proportion of the midgap defect states can be controlled by the growth parameters. To study this we have grown high quality epitaxial GaN films on MOCVD- grown GaN template using plasma-assisted molecular beam epitaxy (PAMBE) with different growth parameters. Optical and electrical properties of the films were characterized by room temperature photoluminescence and photoconductivity measurements, respectively. The observed persistent photoconductivity behaviour is proportional to the yellow luminescence (YL) and the absolute responsivity has been found to decrease with decreasing YL. The results will be discussed in more detail later.

Keywords: gallium nitride, plasma-assisted molecular beam epitaxy, photoluminescence, photoconductivity, persistent photoconductivity, yellow luminescence

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Authors: Archana Gupta, Rajesh Kumar

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The chemistry of chalcones has generated intensive scientific studies throughout the world. Especially, interest has been focused on the synthesis and biodynamic activities of chalcones. The blue light transmittance, excellent crystallizability and the two planar rings connected through a conjugated double bond show that chalcone derivatives are superior nonlinear organic compounds. 3-(2-Chloro-6-fluoro¬phen¬yl)-1-(2-thien¬yl) prop-2-en-1-one, 3-(2, 4- Dichlorophenyl) – 1 - (4-methylphenyl) – prop -2-en-1-one, (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one are some chalcone derivatives exhibiting non linear optical (NLO) properties. NLO materials have been extensively investigated in recent years as they are the key elements for photonic technologies of optical communication, optical interconnect oscillator, amplifier, frequency converter etc. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant NLO properties. Experimental measurements and theoretical calculations on molecular hyperpolarizability β have become one of the key factors in the design of second order NLO materials. Theoretical determination of hyperpolarizability is quite useful both in understanding the relationship between the molecular structure and NLO properties. It also provides a guideline to experimentalists for the design and synthesis of organic NLO materials. Quantum-chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure–property relationships. In the present investigation, the detailed vibrational analysis of some chalcone derivatives is taken up to understand the correlation of the charge transfer interaction and the NLO activity of the molecules based on density functional theory calculations. The vibrational modes contributing toward the NLO activity have been identified and analyzed. Rather large hyperpolarizability derived by theoretical calculations suggests the possible future use of these compounds for non-linear optical applications. The study suggests the importance of π - conjugated systems for non-linear optical properties and the possibility of charge transfer interactions. We hope that the results of the present study of chalcone derivatives are of assistance in development of new efficient materials for technological applications.

Keywords: hyperpolarizability, molecular structure, NLO material, quantum chemical calculations

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Authors: Ilker Kalkan, Saruhan Kartal

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Reinforced concrete (RC) beams rarely undergo lateral-torsional buckling (LTB), since these beams possess large lateral bending and torsional rigidities owing to their stocky cross-sections, unlike steel beams. However, the problem of LTB is becoming more and more pronounced in the last decades as the span lengths of concrete beams increase and the cross-sections become more slender with the use of pre-stressed concrete. The buckling moment of a beam mainly depends on its lateral bending rigidity and torsional rigidity. The nonhomogeneous and elastic-inelastic nature of RC complicates estimation of the buckling moments of concrete beams. Furthermore, the lateral bending and torsional rigidities of RC beams and the buckling moments are affected from different forms of concrete cracking, including flexural, torsional and restrained shrinkage cracking. The present study pertains to the effects of concrete cracking on the torsional rigidities of RC beams prone to elastic LTB. A series of tests on rather slender RC beams indicated that torsional cracking does not initiate until buckling in elastic LTB, while flexural cracking associated with lateral bending takes place even at the initial stages of loading. Hence, the present study clearly indicated that the un-cracked torsional rigidity needs to be used for estimating the buckling moments of RC beams liable to elastic LTB.

Keywords: lateral stability, post-cracking torsional rigidity, uncracked torsional rigidity, critical moment

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Authors: E. G. Zaki, M. A. Migahed, A. M. Al-Sabagh, E. A. Khamis

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Inhibition effect of four novel nonionic surfactants based on sulphonamide, of linear alkyl benzene sulphonic acid (LABS), was reacted with 1 mole triethylenetetramine, tetraethylenepentamine then Ethoxylation of amide X 65 type carbon steel in oil wells formation water under H2S environment was investigated by electrochemical measurements. Scanning electron microscopy (SEM) and energy dispersion X-ray (EDX) were used to characterize the steel surface. The results showed that these surfactants act as a corrosion inhibitor in and their inhibition efficiencies depend on the ethylene oxide content in the system. The obtained results showed that the percentage inhibition efficiency (η%) was increased by increasing the inhibitor concentration until the critical micelle concentration (CMC) reached The quantum chemistry calculations were carried out to study the molecular geometry and electronic structure of obtained derivatives. The energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital has been calculated using the theoretical computations to reflect the chemical reactivity and kinetic stability of compounds.

Keywords: corrosion, surfactants, steel surface, quantum

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Authors: Muhammad Rizwan, Naveed Ahmad, Akhtar Naeem Khan

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Seismic behavior factors are evaluated for the performance assessment of low rise reinforced concrete RC frame structures based on experimental study of unidirectional dynamic shake table testing of two 1/3rd reduced scaled two storey frames, with a code confirming special moment resisting frame (SMRF) model and a noncompliant model of similar characteristics but built in low strength concrete .The models were subjected to a scaled accelerogram record of 1994 Northridge earthquake to deformed the test models to final collapse stage in order to obtain the structural response parameters. The fully compliant model was observed with more stable beam-sway response, experiencing beam flexure yielding and ground-storey column base yielding upon subjecting to 100% of the record. The response modification factor - R factor obtained for the code complaint and deficient prototype structures were 7.5 and 4.5 respectively, which is about 10% and 40% less than the UBC-97 specified value for special moment resisting reinforced concrete frame structures.

Keywords: Northridge 1994 earthquake, reinforced concrete frame, response modification factor, shake table testing

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Authors: Pierre van Tonder, Dinesh Muthoo, Kim twiname

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Many existing and newly built structures are constructed on the design basis of the engineer and the workmanship of the construction company. However, when considering larger structures where more people are exposed to the building, its structural integrity is of great importance considering the safety of its occupants (Raghu, 2013). But how can the structural integrity of a building be monitored efficiently and effectively. This is where the fourth industrial revolution step in, and with minimal human interaction, data can be collected, analysed, and stored, which could also give an indication of any inconsistencies found in the data collected, this is where the Fibre Bragg Grating (FBG) monitoring system is introduced. This paper illustrates how data can be collected and converted to develop stress – strain behaviour and to produce bending moment diagrams for the utilisation and prediction of the structure’s integrity. Embedded fibre optic sensors were used in this study– fibre Bragg grating sensors in particular. The procedure entailed making use of the shift in wavelength demodulation technique and an inscription process of the phase mask technique. The fibre optic sensors considered in this report were photosensitive and embedded in the slab and beams for data collection and analysis. Two sets of fibre cables have been inserted, one purposely to collect temperature recordings and the other to collect strain and temperature. The data was collected over a time period and analysed used to produce bending moment diagrams to make predictions of the structure’s integrity. The data indicated the fibre Bragg grating sensing system proved to be useful and can be used for structural health monitoring in any environment. From the experimental data for the slab and beams, the moments were found to be64.33 kN.m, 64.35 kN.m and 45.20 kN.m (from the experimental bending moment diagram), and as per the idealistic (Ultimate Limit State), the data of 133 kN.m and 226.2 kN.m were obtained. The difference in values gave room for an early warning system, in other words, a reserve capacity of approximately 50% to failure.

Keywords: fibre bragg grating, structural health monitoring, fibre optic sensors, beams

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Authors: S.I.Mukhin, S. Seidov, A. Mukherjee

Abstract:

The Dicke model is a key tool for the description of correlated states of quantum atomic systems, excited by resonant photon absorption and subsequently emitting spontaneous coherent radiation in the superradiant state. The Dicke Hamiltonian (DH) is successfully used for the description of the dynamics of the Josephson Junction (JJ) array in a resonant cavity under applied current. In this work, we have investigated a generalized model, which is described by DH with a frustrating interaction term. This frustrating interaction term is explicitly the infinite coordinated interaction between all the spin half in the system. In this work, we consider an array of N superconducting islands, each divided into two sub-islands by a Josephson Junction, taken in a charged qubit / Cooper Pair Box (CPB) condition. The array is placed inside the resonant cavity. One important aspect of the problem lies in the dynamical nature of the physical observables involved in the system, such as condensed electric field and dipole moment. It is important to understand how these quantities behave with time to define the quantum phase of the system. The Dicke model without frustrating term is solved to find the dynamical solutions of the physical observables in analytic form. We have used Heisenberg’s dynamical equations for the operators and on applying newly developed Rotating Holstein Primakoff (HP) transformation and DH we have arrived at the four coupled nonlinear dynamical differential equations for the momentum and spin component operators. It is possible to solve the system analytically using two-time scales. The analytical solutions are expressed in terms of Jacobi's elliptic functions for the metastable ‘bound luminosity’ dynamic state with the periodic coherent beating of the dipoles that connect the two double degenerate dipolar ordered phases discovered previously. In this work, we have proceeded the analysis with the extended DH with a frustrating interaction term. Inclusion of the frustrating term involves complexity in the system of differential equations and it gets difficult to solve analytically. We have solved semi-classical dynamic equations using the perturbation technique for small values of Josephson energy EJ. Because the Hamiltonian contains parity symmetry, thus phase transition can be found if this symmetry is broken. Introducing spontaneous symmetry breaking term in the DH, we have derived the solutions which show the occurrence of finite condensate, showing quantum phase transition. Our obtained result matches with the existing results in this scientific field.

Keywords: Dicke Model, nonlinear dynamics, perturbation theory, superconductivity

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Authors: Samvel H. Sargsyan

Abstract:

Together with the study of electron-optical properties of nanostructures and proceeding from experiment-based data, the study of the mechanical properties of nanostructures has become quite actual. For the study of the mechanical properties of fullerene, carbon nanotubes, graphene and other nanostructures one of the crucial issues is the construction of their adequate mathematical models. Among all mathematical models of graphene or carbon nano-tubes, this so-called discrete-continuous model is specifically important. It substitutes the interactions between atoms by elastic beams or springs. The present paper demonstrates the construction of the discrete-continual beam model for carbon nanotubes or graphene, where the micropolar beam model based on the theory of moment elasticity is accepted. With the account of the energy balance principle, the elastic moment constants for the beam model, expressed by the physical and geometrical parameters of carbon nanotube or graphene, are determined. By switching from discrete-continual beam model to the continual, the models of micropolar elastic cylindrical shell and micropolar elastic plate are confirmed as continual models for carbon nanotube and graphene respectively.

Keywords: carbon nanotube, discrete-continual, elastic, graphene, micropolar, plate, shell

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Authors: Wenjin Zhu, Ian E. Jacobs, Henning Sirringhaus

Abstract:

We have demonstrated a model system for the controlled incorporation of tie-chains into semicrystalline conjugated polymers using blends of different molecular weights that leads to a significant increase in electrical conductivity. Through careful assessment of the microstructural evolution upon tie chain incorporation we have demonstrated that no major changes in phase morphology or structural order in the crystalline domains occur and that the observed enhancement in electrical conductivity can only be explained consistently by tie chains facilitating the transport across grain boundaries between the crystalline domains. Here we studied the thermoelectric properties of aligned, ion exchange-doped ribbon phase PBTTT with blends of different molecular weight components. We demonstrate that in blended films higher electrical conductivities (up to 4810.1 S/cm), Seebeck coefficients and thermoelectric power factors of up to 172.6 μW m-1 K-2 can be achieved than in films with single component molecular weights. We investigate the underpinning thermoelectric transport physics, including structural and spectroscopic characterization, to better understand how controlled tie chain incorporation can be used to enhance the thermoelectric performance of aligned conjugated polymers.

Keywords: organic electronics, thermoelectrics, conjugated polymers, tie chain

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Authors: Zeev Wiesman, Paula Berman, Nitzan Meiri, Charles Linder

Abstract:

Supramolecular chemistry refers to the domain of chemistry beyond that of molecules and focuses on the chemical systems made up of a discrete number of assembled molecular sub units or components. Biodiesel components self arrangements is closely related/affect their physical properties in combustion systems and emission. Due to technological difficulties, knowledge regarding the molecular packing of FAMEs (biodiesel) in the liquid phase is limited. Spectral tools such as X-ray and NMR are known to provide evidences related to molecular structure organization. Recently, it was reported by our research group that using 1H Time Domain NMR methodology based on relaxation time and self diffusion coefficients, FAMEs clusters with different motilities can be accurately studied in the liquid phase. Head to head dimarization with quasi-smectic clusters organization, based on molecular motion analysis, was clearly demonstrated. These findings about the assembly/packing of the FAME components are directly associated with fluidity/viscosity of the biodiesel. Furthermore, these findings may provide information of micro/nano-particles that are formed in the delivery and injection system of various combustion systems (affected by thermodynamic conditions). Various relevant parameters to combustion such as: distillation/Liquid Gas phase transition, cetane number/ignition delay, shoot, oxidation/NOX emission maybe predicted. These data may open the window for further optimization of FAME/diesel mixture in terms of combustion and emission.

Keywords: supermolecular chemistry, FAMEs, liquid phase, fluidity, LF-NMR

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Authors: Hossein Motaghedi, Kaveh Arkani, Siavash Salamatpoor

Abstract:

Usually the piles are important tools for safety and economical design of high and heavy structures. For this aim the response of single pile under dynamic load is so effective. Also, the agents which have influence on single pile response are properties of pile geometrical, soil and subjected loads. In this study the finite difference numerical method and by using FLAC 3D software is used for evaluation of single pile behavior under peak ground acceleration (PGA) of El Centro earthquake record in California (1940). The results of this models compared by experimental results of other researchers and it will be seen that the results of this models are approximately coincide by experimental data's. For example the maximum moment and displacement in top of the pile is corresponding to the other experimental results of pervious researchers. Furthermore, in this paper is tried to evaluate the effective properties between soil and pile. The results is shown that by increasing the pile diagonal, the pile top displacement will be decreased. As well as, by increasing the length of pile, the top displacement will be increased. Also, by increasing the stiffness ratio of pile to soil, the produced moment in pile body will be increased and the taller piles have more interaction by soils and have high inertia. So, these results can help directly to optimization design of pile dimensions.

Keywords: pile seismic response, interaction between soil and pile, numerical analysis, FLAC 3D

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