Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 12

Search results for: Nuclear Magnetic Resonance

12 Synthesis and Application of an Organic Dye in Nanostructure Solar Cells Device

Authors: M. Hoseinnezhad, K. Gharanjig

Abstract:

Two organic dyes comprising carbazole as the electron donors and cyanoacetic acid moieties as the electron acceptors were synthesized. The organic dye was prepared by standard reaction from carbazole as the starting material. To this end, carbazole was reacted with bromobenzene and further oxidation and reacted with cyanoacetic acid. The obtained organic dye was purified and characterized using differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FT-IR), proton nuclear magnetic resonance (1HNMR), carbon nuclear magnetic resonance (13CNMR) and elemental analysis. The influence of heteroatom on carbazole donors and cyno substitution on the acid acceptor is evidenced by spectral and electrochemical photovoltaic experiments. Finally, light fastness properties for organic dye were investigated.

Keywords: Dye-sensitized solar cells, Indoline dye, nanostructure, oxidation potential, solar energy.

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11 Residual Dipolar Couplings in NMR Spectroscopy Using Lanthanide Tags

Authors: Elias Akoury

Abstract:

Nuclear Magnetic Resonance (NMR) spectroscopy is an indispensable technique used in structure determination of small and macromolecules to study their physical properties, elucidation of characteristic interactions, dynamics and thermodynamic processes. Quantum mechanics defines the theoretical description of NMR spectroscopy and treatment of the dynamics of nuclear spin systems. The phenomenon of residual dipolar coupling (RDCs) has become a routine tool for accurate structure determination by providing global orientation information of magnetic dipole-dipole interaction vectors within a common reference frame. This offers accessibility of distance-independent angular information and insights to local relaxation. The measurement of RDCs requires an anisotropic orientation medium for the molecules to partially align along the magnetic field. This can be achieved by introduction of liquid crystals or attaching a paramagnetic center. Although anisotropic paramagnetic tags continue to mark achievements in the biomolecular NMR of large proteins, its application in small organic molecules remains unspread. Here, we propose a strategy for the synthesis of a lanthanide tag and the measurement of RDCs in organic molecules using paramagnetic lanthanide complexes.

Keywords: Lanthanide Tags, NMR spectroscopy, residual dipolar coupling, quantum mechanics of spin dynamics.

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10 Exploration of Hydrocarbon Unconventional Accumulations in the Argillaceous Formation of the Autochthonous Miocene Succession in the Carpathian Foredeep

Authors: Wojciech Górecki, Anna Sowiżdżał, Grzegorz Machowski, Tomasz Maćkowski, Bartosz Papiernik, Michał Stefaniuk

Abstract:

The article shows results of the project which aims at evaluating possibilities of effective development and exploitation of natural gas from argillaceous series of the Autochthonous Miocene in the Carpathian Foredeep. To achieve the objective, the research team develop a world-trend based but unique methodology of processing and interpretation, adjusted to data, local variations and petroleum characteristics of the area. In order to determine the zones in which maximum volumes of hydrocarbons might have been generated and preserved as shale gas reservoirs, as well as to identify the most preferable well sites where largest gas accumulations are anticipated a number of task were accomplished. Evaluation of petrophysical properties and hydrocarbon saturation of the Miocene complex is based on laboratory measurements as well as interpretation of well-logs and archival data. The studies apply mercury porosimetry (MICP), micro CT and nuclear magnetic resonance imaging (using the Rock Core Analyzer). For prospective location (e.g. central part of Carpathian Foredeep – Brzesko-Wojnicz area) reprocessing and reinterpretation of detailed seismic survey data with the use of integrated geophysical investigations has been made. Construction of quantitative, structural and parametric models for selected areas of the Carpathian Foredeep is performed on the basis of integrated, detailed 3D computer models. Modeling are carried on with the Schlumberger’s Petrel software. Finally, prospective zones are spatially contoured in a form of regional 3D grid, which will be framework for generation modelling and comprehensive parametric mapping, allowing for spatial identification of the most prospective zones of unconventional gas accumulation in the Carpathian Foredeep. Preliminary results of research works indicate a potentially prospective area for occurrence of unconventional gas accumulations in the Polish part of Carpathian Foredeep.

Keywords: Autochthonous Miocene, Carpathian Foredeep, Poland, shale gas.

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9 Effects of Boron Compounds in Rabbits Fed High Protein and Energy Diet: A Metabolomic and Transcriptomic Approach

Authors: N. Baspinar, A. Basoglu, O. Ozdemir, C. Ozel, F. Terzi, O. Yaman

Abstract:

Current research is targeting new molecular mechanisms that underlie non-alcoholic fatty liver disease (NAFLD) and associated metabolic disorders like non-alcoholic steatohepatitis (NASH). Forty New Zealand White rabbits have been used and fed a high protein (HP) and energy diet based on grains and containing 11.76 MJ/kg. Boron added to 3 experimental groups’ drinking waters (30 mg boron/L) as boron compounds. Biochemical analysis including boron levels, and nuclear magnetic resonance (NMR) based metabolomics evaluation, and mRNA expression of peroxisome proliferator-activated receptor (PPAR) family was performed. LDLcholesterol concentrations alone were decreased in all the experimental groups. Boron levels in serum and feces were increased. Content of acetate was in about 2x higher for anhydrous borax group, at least 3x higher for boric acid group. PPARα mRNA expression was significantly decreased in boric acid group. Anhydrous borax attenuated mRNA levels of PPARγ, which was further suppressed by boric acid. Boron supplementation decreased the degenerative alterations in hepatocytes. Except borax group other boron groups did not have a pronounced change in tubular epithels of kidney. In conclusion, high protein and energy diet leads hepatocytes’ degenerative changes which can be prevented by boron supplementation. Boric acid seems to be more effective in this situation.

Keywords: High protein and energy diet, boron, metabolomic, transcriptomic.

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8 The Effects of Increasing Unsaturation in Palm Oil and Incorporation of Carbon Nanotubes on Resinous Properties

Authors: Muhammad R. Islam, Mohammad Dalour H. Beg, Saidatul S. Jamari

Abstract:

Considering palm oil as non-drying oil owing to its low iodine value, an attempt was taken to increase the unsaturation in the fatty acid chains of palm oil for the preparation of alkyds. To increase the unsaturation in the palm oil, sulphuric acid (SA) and para-toluene sulphonic acid (PTSA) was used prior to alcoholysis for the dehydration process. The iodine number of the oil samples was checked for the unsaturation measurement by Wijs method. Alkyd resin was prepared using the dehydrated palm oil by following alcoholysis and esterification reaction. To improve the film properties 0.5wt.% multi-wall carbon nano tubes (MWCNTs) were used to manufacture polymeric film. The properties of the resins were characterized by various physico-chemical properties such as density, viscosity, iodine value, saponification value, etc. Structural elucidation was confirmed by Fourier transform of infrared spectroscopy and proton nuclear magnetic resonance; surfaces of the films were examined by field-emission scanning electron microscope. In addition, pencil hardness and chemical resistivity was also measured by using standard methods. The effect of enhancement of the unsaturation in the fatty acid chain found significant and motivational. The resin prepared with dehydrated palm oil showed improved properties regarding hardness and chemical resistivity testing. The incorporation of MWCNTs enhanced the thermal stability and hardness of the films as well.

Keywords: Alkyd resin, nano-coatings, dehydration, palm oil.

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7 A Computational Study of N–H…O Hydrogen Bonding to Investigate Cooperative Effects

Authors: Setareh Shekarsaraei, Marjan Moridi, Nasser L. Hadipour

Abstract:

In this study, nuclear magnetic resonance spectroscopy and nuclear quadrupole resonance spectroscopy parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen bonding for Histidine hydrochloride monohydrate were calculated via density functional theory. We considered a five-molecule model system of Histidine hydrochloride monohydrate. Also we examined the trends of environmental effect on hydrogen bonds as well as cooperativity. The functional used in this research is M06-2X which is a good functional and the obtained results has shown good agreement with experimental data. This functional was applied to calculate the NMR and NQR parameters. Some correlations among NBO parameters, NMR and NQR parameters have been studied which have shown the existence of strong correlations among them. Furthermore, the geometry optimization has been performed using M062X/6-31++G(d,p) method. In addition, in order to study cooperativity and changes in structural parameters, along with increase in cluster size, natural bond orbitals have been employed.

Keywords: Hydrogen bonding, Density Functional Theory (DFT), Natural bond Orbitals (NBO), cooperativity effects.

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6 Principal Type of Water Responsible for Damage of Concrete Repeated Freeze-Thaw Cycles

Authors: L. Dahmani

Abstract:

The first and basic cause of the failure of concrete is repeated freezing (thawing) of moisture contained in the pores, microcracks, and cavities of the concrete. On transition to ice, water existing in the free state in cracks increases in volume, expanding the recess in which freezing occurs. A reduction in strength below the initial value is to be expected and further cycle of freezing and thawing have a further marked effect. By using some experimental parameters like nuclear magnetic resonance variation (NMR), enthalpy-temperature (or heat capacity) variation, we can resolve between the various water states and their effect on concrete properties during cooling through the freezing transition temperature range. The main objective of this paper is to describe the principal type of water responsible for the reduction in strength and structural damage (frost damage) of concrete following repeated freeze –thaw cycles. Some experimental work was carried out at the institute of cryogenics to determine what happens to water in concrete during the freezing transition. 

Keywords: Concrete, frost proof, strength, water diffusion.

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5 Effects of Irradiation to Morphological, Physicochemical and Biocompatibility Properties of Carrageenan

Authors: Jhalique Jane R. Fojas, Rizalinda L. De Leon, Lucille V. Abad

Abstract:

The characterization of κ-carrageenan could provide a better understanding of its functions in biological, medical and industrial applications. Chemical and physical analyses of carrageenan from seaweeds, Euchema cottonii L., were done to offer information on its properties and the effects of Co-60 γ-irradiation on its thermochemical characteristics. The structural and morphological characteristics of κ-carrageenan were determined using scanning electron microscopy (SEM) while the composition, molecular weight and thermal properties were determined using attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR), gel permeation chromatography (GPC), thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC). Further chemical analysis was done using hydrogen-1 nuclear magnetic resonance (1H NMR) and functional characteristics in terms of biocompatibility were evaluated using cytotoxicity test.

Keywords: Biocompatibility, carrageenan, DSC, FTIR, GPC, irradiation, NMR, physicochemical, SEM, TGA.

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4 Synthesis and Characterization of New Thermotropic Liquid Crystals Derived from 4-Hydroxybenzaldehyde

Authors: Sie-Tiong Ha, Teck-Leong Lee, Yip-Foo Win, Siew-Ling Lee, Guan-Yeow Yeap

Abstract:

A homologous series of aromatic esters, 4-nalkanoyloxybenzylidene- 4--bromoanilines, nABBA, consisting of two 1,4-disubstituted phenyl cores and a Schiff base central linkage was synthesized. All the members can be differed by the number of carbon atoms at terminal alkanoyloxy chain (CnH2n-1COO-, n = 2, 6, 18). The molecular structure of nABBA was confirmed with infrared spectroscopy, nuclear magnetic resonance (NMR) spectroscopy and electron-ionization mass (EI-MS) spectrometry. Mesomorphic properties were studied using differential scanning calorimetry and polarizing optical microscopy.

Keywords: Liquid Crystals, Schiff base, Smectic, Mesomorphic

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3 Molecular Characteristics of Phosphoric Acid Treated Soils

Authors: Amin Eisazadeh, Khairul Anuar Kassim, Hadi Nur

Abstract:

The expansive nature of soils containing high amounts of clay minerals can be altered through chemical stabilization, resulting in a material suitable for construction purposes. The primary objective of this investigation was to study the changes induced in the molecular structure of phosphoric acid stabilized bentonite and lateritic soil using Nuclear Magnetic Resonance (NMR) and Fourier Transform Infrared (FTIR) spectroscopy. Based on the obtained data, it was found that a surface alteration mechanism was the main reason responsible for the improvement of treated soils. Furthermore, the results indicated that the Al present in the octahedral layer of clay minerals were more amenable to chemical attacks and also partly responsible for the formation of new products.

Keywords: Bentonite, Laterite clay, Molecularcharacterization, Phosphoric acid, Stabilization

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2 Structural Study of Boron - Nitride Nanotube with Magnetic Resonance (NMR) Parameters Calculation via Density Functional Theory Method (DFT)

Authors: Asadollah Boshra, Ahmad Seif, Mehran Aghaei

Abstract:

A model of (4, 4) single-walled boron-nitride nanotube as a representative of armchair boron-nitride nanotubes studied. At first the structure optimization performed and then Nuclear Magnetic Resonance parameters (NMR) by Density Functional Theory (DFT) method at 11B and 15N nuclei calculated. Resulted parameters evaluation presents electrostatic environment heterogeneity along the nanotube and especially at the ends but the nuclei in a layer feel the same electrostatic environment. All of calculations carried out using Gaussian 98 Software package.

Keywords: Boron-nitride nanotube, Density Functional Theory, Nuclear Magnetic Resonance (NMR).

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1 A Novel Hopfield Neural Network for Perfect Calculation of Magnetic Resonance Spectroscopy

Authors: Hazem M. El-Bakry

Abstract:

In this paper, an automatic determination algorithm for nuclear magnetic resonance (NMR) spectra of the metabolites in the living body by magnetic resonance spectroscopy (MRS) without human intervention or complicated calculations is presented. In such method, the problem of NMR spectrum determination is transformed into the determination of the parameters of a mathematical model of the NMR signal. To calculate these parameters efficiently, a new model called modified Hopfield neural network is designed. The main achievement of this paper over the work in literature [30] is that the speed of the modified Hopfield neural network is accelerated. This is done by applying cross correlation in the frequency domain between the input values and the input weights. The modified Hopfield neural network can accomplish complex dignals perfectly with out any additinal computation steps. This is a valuable advantage as NMR signals are complex-valued. In addition, a technique called “modified sequential extension of section (MSES)" that takes into account the damping rate of the NMR signal is developed to be faster than that presented in [30]. Simulation results show that the calculation precision of the spectrum improves when MSES is used along with the neural network. Furthermore, MSES is found to reduce the local minimum problem in Hopfield neural networks. Moreover, the performance of the proposed method is evaluated and there is no effect on the performance of calculations when using the modified Hopfield neural networks.

Keywords: Hopfield Neural Networks, Cross Correlation, Nuclear Magnetic Resonance, Magnetic Resonance Spectroscopy, Fast Fourier Transform.

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