Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 8

Organic Compounds Related Abstracts

8 Relationship between Response of the Resistive Sensors on the Chosen Volatile Organic Compounds (VOCs) and Their Concentration

Authors: Robert Rusinek, Marek Gancarz, Agnieszka Nawrocka, Marcin Tadla


Volatile organic compounds (VOCs) are the fungi metabolites in the gaseous form produced during improper storage of agricultural commodities (e.g. grain, food). The spoilt commodities produce a wide range of VOCs including alcohols, esters, aldehydes, ketones, alkanes, alkenes, furans, phenols etc. The characteristic VOCs and odours can be determined by using electronic nose (e-Nose) which contains a matrix of different kinds of sensors e.g. resistive sensors. The aim of the present studies was to determine relationship between response of the resistive sensors on the chosen volatiles and their concentration. According to the literature, it was chosen volatiles characteristic for the cereals: ethanol, 3-methyl-1-butanol and hexanal. Analysis of the sensor signals shows that a signal shape is different for the different substances. Moreover, each VOC signal gives information about a maximum of the normalized sensor response (R/Rmax), an impregnation time (tIM) and a cleaning time at half maximum of R/Rmax (tCL). These three parameters can be regarded as a ‘VOC fingerprint’. Seven resistive sensors (TGS2600-B00, TGS2602-B00, TGS2610-C00, TGS2611-C00, TGS2611-E00, TGS2612-D00, TGS2620-C00) produced by Figaro USA Inc., and one (AS-MLV-P2) produced by AMS AG, Austria were used. Two out of seven sensors (TGS2611-E00, TGS2612-D00) did not react to the chosen VOCs. The most responsive sensor was AS-MLV-P2. The research was supported by the National Centre for Research and Development (NCBR), Grant No. PBS2/A8/22/2013.

Keywords: Organic Compounds, Resistive Sensors, agricultural commodities, volatile

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7 Electron Density Analysis and Nonlinear Optical Properties of Zwitterionic Compound

Authors: N. Benhalima, A. Chouaih, F. Hamzaoui, N. Boukabcha, R. Rahmani


Zwitterionic compounds have received the interest of chemists and physicists due to their applications as nonlinear optical materials. Recently, zwitterionic compounds exhibiting high nonlinear optical activity have been investigated. In this context, the molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. In this crystal, the molecules form dimers via intermolecular hydrogen bonds. The dimers are further linked by C–H...O hydrogen bonds into chains along the c crystallographic axis. This study has also allowed us to determine various nonlinear optical properties such as molecular electrostatic potential, polarizability, and hyperpolarizability of the title compound.

Keywords: Organic Compounds, polarizability, hyperpolarizability, dipole moment

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6 Molecular Electrostatic Potential in Z-3N(2-Ethoxyphenyl), 2-N'(2-Ethoxyphenyl) Imino Thiazolidin-4-one Molecule by Ab Initio and DFT Methods

Authors: Fodil Hamzaoui, Manel Boulakoud, Abdelkader Chouaih


In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: dft, Organic Compounds, Ab Initio, homo-lumo

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5 A Model for Predicting Organic Compounds Concentration Change in Water Associated with Horizontal Hydraulic Fracturing

Authors: Ma Lanting, S. Eguilior, A. Hurtado, Juan F. Llamas Borrajo


Horizontal hydraulic fracturing is a technology to increase natural gas flow and improve productivity in the low permeability formation. During this drilling operation tons of flowback and produced water which contains many organic compounds return to the surface with a potential risk of influencing the surrounding environment and human health. A mathematical model is urgently needed to represent organic compounds in water transportation process behavior and the concentration change with time throughout the hydraulic fracturing operation life cycle. A comprehensive model combined Organic Matter Transport Dynamic Model with Two-Compartment First-order Model Constant (TFRC) Model has been established to quantify the organic compounds concentration. This algorithm model is composed of two transportation parts based on time factor. For the fast part, the curve fitting technique is applied using flowback water data from the Marcellus shale gas site fracturing and the coefficients of determination (R2) from all analyzed compounds demonstrate a high experimental feasibility of this numerical model. Furthermore, along a decade of drilling the concentration ratio curves have been estimated by the slow part of this model. The result shows that the larger value of Koc in chemicals, the later maximum concentration in water will reach, as well as all the maximum concentrations percentage would reach up to 90% of initial concentration from shale formation within a long sufficient period.

Keywords: Shale Gas, model, Concentration, Organic Compounds

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4 Diffusive Transport of VOCs Through Composite Liners

Authors: Christina Jery, R. K. Anjana, D. N. Arnepalli, R. Sobha


Modern landfills employ a composite liner consisting of a geomembrane overlying a compacted clay liner (CCL) or a geosynthetic clay liner (GCL) as a barrier system. The primary function of a barrier system is to control the contaminant transport from the leachate (dissolved phase) and landfill gas (vapour phase) out of the landfill thereby minimizing the environmental impact. This study is undertaken to investigate the diffusive migration of VOCs through composite liners. VOCs are known hazardous air pollutants were often existing in both the vapour phase and dissolved phase. These compounds are known to diffuse readily through the polymeric geomembranes. The objective of the research is to develop a comprehensive data set of diffusive parameters involved in the diffusion of VOCs in the composite liner (1.5 mm HDPE geomembrane overlying a 30mm compacted clay layer). For this purpose, the study aims to develop a new experimental setup for determining the diffusion characteristics. The key parameters of diffusion (partitioning, diffusion and permeation coefficients) are examined. The diffusion tests are carried out both in aqueous and vapor phase. Finally, an attempt is also made to study the effect of low temperature on the diffusion characteristics.

Keywords: Organic Compounds, Sorption, diffusion, geomembrane, composite liners

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3 Piezoelectric and Dielectric Properties of Poly(Vinylideneflouride-Hexafluoropropylene)/ZnO Nanocomposites

Authors: P. Hemalatha, Deepalekshmi Ponnamma, Mariam Al Ali Al-Maadeed


The Poly(vinylideneflouride-hexafluoropropylene) (PVDF-HFP)/ zinc oxide (ZnO) nanocomposites films were successfully prepared by mixing the fine ZnO particles into PVDF-HFP solution followed by film casting and sandwich techniques. Zinc oxide nanoparticles were synthesized by hydrothermal method. Fourier transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD) and scanning electron microscopy (SEM) were used to characterize the structure and properties of the obtained nanocomposites. The dielectric properties of the PVDF-HFP/ZnO nanocomposites were analyzed in detail. In comparison with pure PVDF-HFP, the dielectric constant of the nanocomposite (1wt% ZnO) was significantly improved. The piezoelectric co-efficients of the nanocomposites films were measured. Experimental results revealed the influence of filler on the properties of PVDF-HFP and enhancement in the output performance and dielectric properties reflects the ability for energy storage capabilities.

Keywords: Hydrothermal, Organic Compounds, dielectric constant, nanoflowers

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2 Electromagnetically-Vibrated Solid-Phase Microextraction for Organic Compounds

Authors: Soo Hyung Park, Seong Beom Kim, Wontae Lee, Jin Chul Joo, Jungmin Lee, Jongsoo Choi


A newly-developed electromagnetically vibrated solid-phase microextraction (SPME) device for extracting nonpolar organic compounds from aqueous matrices was evaluated in terms of sorption equilibrium time, precision, and detection level relative to three other more conventional extraction techniques involving SPME, viz., static, magnetic stirring, and fiber insertion/retraction. Electromagnetic vibration at 300~420 cycles/s was found to be the most efficient extraction technique in terms of reducing sorption equilibrium time and enhancing both precision and linearity. The increased efficiency for electromagnetic vibration was attributed to a greater reduction in the thickness of the stagnant-water layer that facilitated more rapid mass transport from the aqueous matrix to the SPME fiber. Electromagnetic vibration less than 500 cycles/s also did not detrimentally impact the sustainability of the extracting performance of the SPME fiber. Therefore, electromagnetically vibrated SPME may be a more powerful tool for rapid sampling and solvent-free sample preparation relative to other more conventional extraction techniques used with SPME.

Keywords: Precision, Organic Compounds, electromagnetic vibration, solid-phase microextraction (SPME), sorption equilibrium time

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1 Reverse Osmosis Application on Sewage Tertiary Treatment

Authors: Alexandre Giacobbo, Andrea M. Bernardes, Marco A. S. Rodrigues, Elisa K. Schoenell, Cristiano De Oliveira, Luiz R. H. Dos Santos


Water is an indispensable natural resource, which must be preserved to human activities as well the ecosystems. However, the sewage discharge has been contaminating water resources. Conventional treatment, such as physicochemical treatment followed by biological processes, has not been efficient to the complete degradation of persistent organic compounds, such as medicines and hormones. Therefore, the use of advanced technologies to sewage treatment has become urgent and necessary. The aim of this study was to apply Reverse Osmosis (RO) on sewage tertiary treatment from a Waste Water Treatment Plant (WWTP) in south Brazil. It was collected 200 L of sewage pre-treated by wetland with aquatic macrophytes. The sewage was treated in a RO pilot plant, using a polyamide membrane BW30-4040 model (DOW FILMTEC), with 7.2 m² membrane area. In order to avoid damage to the equipment, this system contains a pleated polyester filter with 5 µm pore size. It was applied 8 bar until achieve 5 times of concentration, obtaining 80% of recovery of permeate, with 10 L.min-1 of concentrate flow rate. Samples of sewage pre-treated on WWTP, permeate and concentrate generated on RO was analyzed for physicochemical parameters and by gas chromatography (GC) to qualitative analysis of organic compounds. The results proved that the sewage treated on WWTP does not comply with the limit of phosphorus and nitrogen of Brazilian legislation. Besides this, it was found many organic compounds in this sewage, such as benzene, which is carcinogenic. Analyzing permeate results, it was verified that the RO as sewage tertiary treatment was efficient to remove of physicochemical parameters, achieving 100% of iron, copper, zinc and phosphorus removal, 98% of color removal, 91% of BOD and 62% of ammoniacal nitrogen. RO was capable of removing organic compounds, however, it was verified the presence of some organic compounds on de RO permeate, showing that RO did not have the capacity of removal all organic compounds of sewage. It has to be considered that permeate showed lower intensity of peaks in chromatogram in comparison to the sewage of WWTP. It is important to note that the concentrate generate on RO needs a treatment before its disposal in environment.

Keywords: Reverse osmosis, Sewage treatment, Organic Compounds, tertiary treatment

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