Search results for: quantum chemical

Authors: Hen Friman, Alex Schechter, Yeshayahu Nitzan, Rivka Cahan

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The treatment of aromatic hydrocarbons in wastewater resulting from oil spills and chemical manufactories is becoming a key concern in many modern countries. Benzene, ethylbenzene, toluene and xylene (BETX) contaminate groundwater as well as soil. These compounds have an acute effect on human health and are known to be carcinogenic. Conventional removal of these toxic materials involves separation and burning of the wastes, however, the cost of chemical treatment is very high and energy consuming. Bioremediation methods for removal of toxic organic compounds constitute an attractive alternative to the conventional chemical or physical techniques. Bioremediation methods use microorganisms to reduce the concentration and toxicity of various chemical pollutants Toluene is biodegradable both aerobically and anaerobically, it can be growth inhibitory to microorganisms at elevated concentrations, even to those species that can use it as a substrate. In this research culture of Pseudomonas putida was grown in bath bio-reactor (BBR) with toluene 100 mg/l as a single carbon source under constant voltage of 125 mV, 250 mV and 500 mV. The culture grown in BBR reached to 0.8 OD660nm while the control culture that grown without external voltage reached only to 0.6 OD660nm. The residual toluene concentration after 147 h, in the BBR operated under external voltage (125 mV) was 22 % on average, while in the control BBR it was 81 % on average.

Keywords: bioremediation, aromatic hydrocarbons, BETX, toluene, pseudomonas putida

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Authors: Getu Dessalegn Asfaw, Yalew Dessalegn Asfaw

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This research aims to examine the chemical composition of bamboo species in Ethiopia under the effect of age and culm height. The chemical composition of bamboo species in Ethiopia has not been investigated so far. The highest to the lowest cellulose and hemicellulose contents are Injibara (Y. alpina), Mekaneselam (Y. alpina), and Kombolcha (B. oldhamii), whereas lignin, extractives, and ash contents are Kombolcha, Mekanesealm, and Injibra, respectively. As a result of this research, the highest and lowest cellulose, hemicelluloses and lignin contents are at the age of 2 and 1 year old, respectively. Whereas extractives and ash contents are decreased at the age of the culm matured. The cellulose, hemicelluloses, lignin, and ash contents of the culm increase from the bottom to top along the height, however, extractive contents decrease from the bottom to top position. The cellulose content of Injibara, Kombolch, and Mekaneselam bamboo was recorded at 51±1.7–53±1.8%, 45±1.6%–48±1.5%, and 48±1.8–51±1.6%, and hemicelluloses content was measured at 20±1.2–23±1.1%, 17±1.0–19±0.9%, and 18±1.0–20±1.0%, lignin content was measured 19±1.0–21±1.1%, 27±1.2–29±1.1%, and 21±1.1–24±1.1%, extractive content was measured 3.9±0.2 –4.5±0.2%, 6.6±0.3–7.8±0.4%, and 4.7±0.2–5.2±0.1%, ash content was measured 1.6±0.1–2.1±0.1%, 2.8±0.1–3.5±0.2%, and 1.9±0.1–2.5±0.1% at the ages of 1–3 years old, respectively. This result demonstrated that bamboo species in Ethiopia can be a source of feedstock for lignocelluloses ethanol and bamboo composite production since they have higher cellulose content.

Keywords: age, bamboo species, culm height, chemical composition

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Authors: Surajbhan Sevda

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Metal containing wastewater is generated in large quintiles due to rapid industrialization. Generally, the metal present in wastewater is not biodegradable and can be accumulated in living animals, humans and plant tissue, causing disorder and diseases. The conventional metal recovery methods include chemical, physical and biological methods, but these are chemical and energy intensive. The recent development in microbial fuel cell (MFC) technology provides a new approach for metal recovery; this technology offers a flexible platform for both reduction and oxidation reaction oriented process. The use of MFCs will be a new platform for more efficient and low energy approach for metal recovery from the wastewater. So far metal recover was extensively studied using chemical, physical and biological methods. The MFCs present a new and efficient approach for removing and recovering metals from different wastewater, suggesting the use of different electrode for metal recovery can be a new efficient and effective approach.

Keywords: metal recovery, microbial fuel cell, wastewater, bioelectricity

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Authors: Tom Nakotte, Hongmei Luo

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Lead chalcogenide-based (PbS, PbSe, and PbTe) quantum dots (QDs) were synthesized for the purpose of implementing them in radiation detectors. Pb based materials have long been of interest for gamma and x-ray detection due to its high absorption cross section and Z number. The emphasis of the studies was on exploring how to control charge carrier transport within thin films containing the QDs. The properties of QDs itself can be altered by changing the size, shape, composition, and surface chemistry of the dots, while the properties of carrier transport within QD films are affected by post-deposition treatment of the films. The QDs were synthesized using colloidal synthesis methods and films were grown using multiple film coating techniques, such as spin coating and doctor blading. Current QD radiation detectors are based on the QD acting as fluorophores in a scintillation detector. Here the viability of using QDs in solid-state radiation detectors, for which the incident detectable radiation causes a direct electronic response within the QD film is explored. Achieving high sensitivity and accurate energy quantification in QD radiation detectors requires a large carrier mobility and diffusion lengths in the QD films. Pb chalcogenides-based QDs were synthesized with both traditional oleic acid ligands as well as more weakly binding oleylamine ligands, allowing for in-solution ligand exchange making the deposition of thick films in a single step possible. The PbS and PbSe QDs showed better air stability than PbTe. After precipitation the QDs passivated with the shorter ligand are dispersed in 2,6-difloupyridine resulting in colloidal solutions with concentrations anywhere from 10-100 mg/mL for film processing applications, More concentrated colloidal solutions produce thicker films during spin-coating, while an extremely concentrated solution (100 mg/mL) can be used to produce several micrometer thick films using doctor blading. Film thicknesses of micrometer or even millimeters are needed for radiation detector for high-energy gamma rays, which are of interest for astrophysics or nuclear security, in order to provide sufficient stopping power.

Keywords: colloidal synthesis, lead chalcogenide, radiation detectors, quantum dots

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Authors: Harpreet Singh Kainth

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Rubidium salts have been commonly used as an electrolyte to improve the efficiency cycle of Li-ion batteries. In recent years, it has been implemented into the large scale for further technological advances to improve the performance rate and better cyclability in the batteries. X-ray absorption spectroscopy (XAS) is a powerful tool for obtaining the information in the electronic structure which involves the chemical state analysis in the active materials used in the batteries. However, this technique is not well suited for the industrial applications because it needs a synchrotron X-ray source and special sample file for in-situ measurements. In contrast to this, conventional wavelength dispersive X-ray fluorescence (WDXRF) spectrometer is nondestructive technique used to study the chemical shift in all transitions (K, L, M, …) and does not require any special pre-preparation planning. In the present work, the fluorescent Lα, Lβ₁ , Lβ₃,₄ and Lγ₂,₃ X-ray spectra of rubidium in different chemical forms (Rb₂CO₃ , RbCl, RbBr, and RbI) have been measured first time with high resolution wavelength dispersive X-ray fluorescence (WDXRF) spectrometer (Model: S8 TIGER, Bruker, Germany), equipped with an Rh anode X-ray tube (4-kW, 60 kV and 170 mA). In ₃₇Rb compounds, the measured energy shifts are in the range (-0.45 to - 1.71) eV for Lα X-ray peak, (0.02 to 0.21) eV for Lβ₁ , (0.04 to 0.21) eV for Lβ₃ , (0.15 to 0.43) eV for Lβ₄ and (0.22 to 0.75) eV for Lγ₂,₃ X-ray emission lines. The chemical shifts in rubidium compounds have been measured by considering Rb₂CO₃ compounds taking as a standard reference. A Voigt function is used to determine the central peak position of all compounds. Both positive and negative shifts have been observed in L shell emission lines. In Lα X-ray emission lines, all compounds show negative shift while in Lβ₁, Lβ₃,₄, and Lγ₂,₃ X-ray emission lines, all compounds show a positive shift. These positive and negative shifts result increase or decrease in X-ray energy shifts. It looks like that ligands attached with central metal atom attract or repel the electrons towards or away from the parent nucleus. This pulling and pushing character of rubidium affects the central peak position of the compounds which causes a chemical shift. To understand the chemical effect more briefly, factors like electro-negativity, line intensity ratio, effective charge and bond length are responsible for the chemical state analysis in rubidium compounds. The effective charge has been calculated from Suchet and Pauling method while the line intensity ratio has been calculated by calculating the area under the relevant emission peak. In the present work, it has been observed that electro-negativity, effective charge and intensity ratio (Lβ₁/Lα, Lβ₃,₄/Lα and Lγ₂,₃/Lα) are inversely proportional to the chemical shift (RbCl > RbBr > RbI), while bond length has been found directly proportional to the chemical shift (RbI > RbBr > RbCl).

Keywords: chemical shift in L emission lines, bond length, electro-negativity, effective charge, intensity ratio, Rubidium compounds, WDXRF spectrometer

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Authors: Hossein Arfaeinia, Ahmad Jonidi Jafari, Sina Dobaradaran, Sadegh Niazi, Mojtaba Ehsanifar, Amir Zahedi

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Street dust and surface soil samples were collected from very heavy, heavy, medium and low traffic areas and natural site in Tehran, Iran. These samples were analyzed for some physical–chemical features, total and chemical speciation of selected metals and metalloids (Zn, Al, Sr, Pb, Cu, Cr, Cd, Co, Ni, and V) to study the effect of traffic on their mobility and accumulation in the environment. The pH, electrical conductivity (EC), carbonates and organic carbon (OC) values were similar in soil and dust samples from similar traffic areas. The traffic increases EC contents in dust/soil matrixes but has no effect on concentrations of metals and metalloids in soil samples. Rises in metal and metalloids levels with traffic were found in dust samples. Moreover, the traffic increases the percentage of acid soluble fraction and Fe and Mn oxides associated fractions of Pb and Zn. The mobilization of Cu, Zn, Pb, Cr in dust samples was easier than in soil. The speciation of metals and metalloids except Cd is mainly affected by physicochemical features in soil, although total metals and metalloids affected the speciation in dust samples (except chromium and nickel).

Keywords: street dust, surface soil, traffic, metals, metalloids, chemical speciation

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Authors: Tahsin Shameem, Chowdhury Sadman Jahan, Mohammad Alam

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Interest about Net Zero Energy Buildings have gained traction in recent years following the need to sustain energy consumption with generations on site and to reduce dependence on grid supplied energy from large plants using fossil fuel. With this end in view, building integrated photovoltaics are being studied attempting to utilize all exterior facades of a building to generate power. In this paper, we have looked at the physical parameters defining a dye sensitized solar cell (DSSC) and discussed their impact on energy harvest. Following our discussion and experimental data obtained from literature, we have attempted to optimize these physical parameters accordingly so as to allow maximum light absorption for a given active layer thickness. We then modified a planer DSSC design with our optimized properties to allow adequate light transmission which demonstrated a high fill factor and an External Quantum Efficiency (EQE) of greater than 9% by computer aided design and simulation. In conclusion, a DSSC based solar window with such high output values even after such high light transmission through it definitely flags a promising future for this technology and our work elicits the need for further study and practical experimentation.

Keywords: net zero energy building, integrated photovoltaics, dye sensitized solar cell, fill factor, External Quantum Efficiency

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

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The final biological effect of ionizing particles may be influenced strongly by some chemical substances present in cells mainly in the case of low-LET radiation. The influence of oxygen may be particularly important because oxygen is always present in living cells. The corresponding processes are then running mainly in the chemical stage of radio biological mechanism. The radical clusters formed by densely ionizing ends of primary or secondary charged particles are mainly responsible for final biological effect. The damage effect depends then on radical concentration at a time when the cluster meets a DNA molecule. It may be strongly influenced by oxygen present in a cell as oxygen may act in different directions: at small concentration of it the interaction with hydrogen radicals prevails while at higher concentrations additional efficient oxygen radicals may be formed. The basic radical concentration in individual clusters diminishes, which is influenced by two parallel processes: chemical reactions and diffusion of corresponding clusters. The given simultaneous evolution may be modeled and analyzed well with the help of Continuous Petri nets. The influence of other substances present in cells during irradiation may be studied, too. Some results concerning the impact of oxygen content will be presented.

Keywords: radiobiological mechanism, chemical phase, DSB formation, Petri nets

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Authors: Min Han, Di Wu, Lin Yuan, Fei Liu

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Mechanical sensors have undergone a continuous evolution and have become an important part of many industries, ranging from manufacturing to process, chemicals, machinery, health-care, environmental monitoring, automotive, avionics, and household appliances. Concurrently, the microelectronics and microfabrication technology have provided us with the means of producing mechanical microsensors characterized by high sensitivity, small size, integrated electronics, on board calibration, and low cost. Here we report a new kind of mechanical sensors based on the quantum transport process of electrons in the closely spaced nanoparticle films covering a flexible polymer sheet. The nanoparticle films were fabricated by gas phase depositing of preformed metal nanoparticles with a controlled coverage on the electrodes. To amplify the conductance of the nanoparticle array, we fabricated silver interdigital electrodes on polyethylene terephthalate(PET) by mask evaporation deposition. The gaps of the electrodes ranged from 3 to 30μm. Metal nanoparticles were generated from a magnetron plasma gas aggregation cluster source and deposited on the interdigital electrodes. Closely spaced nanoparticle arrays with different coverage could be gained through real-time monitoring the conductance. In the film coulomb blockade and quantum, tunneling/hopping dominate the electronic conduction mechanism. The basic principle of the mechanical sensors relies on the mechanical deformation of the fabricated devices which are translated into electrical signals. Several kinds of sensing devices have been explored. As a strain sensor, the device showed a high sensitivity as well as a very wide dynamic range. A gauge factor as large as 100 or more was demonstrated, which can be at least one order of magnitude higher than that of the conventional metal foil gauges or even better than that of the semiconductor-based gauges with a workable maximum applied strain beyond 3%. And the strain sensors have a workable maximum applied strain larger than 3%. They provide the potential to be a new generation of strain sensors with performance superior to that of the currently existing strain sensors including metallic strain gauges and semiconductor strain gauges. When integrated into a pressure gauge, the devices demonstrated the ability to measure tiny pressure change as small as 20Pa near the atmospheric pressure. Quantitative vibration measurements were realized on a free-standing cantilever structure fabricated with closely-spaced nanoparticle array sensing element. What is more, the mechanical sensor elements can be easily scaled down, which is feasible for MEMS and NEMS applications.

Keywords: gas phase deposition, mechanical sensors, metallic nanoparticle arrays, quantum conductance

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Authors: Yuanping Yang, Ruolin Zhou, Xingyu Liu, Lianbin Wu

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Based on the challenges of silanization of pharmaceutical glass packaging materials, the silicone oil high-temperature baking method consumes a lot of energy; silicone oil is generally physically adsorbed on the inner surface of the medical vials, leading to protein adsorption on the surface of the silicone oil and fall off, so that the number of particles in the drug solution increases, which brings potential risks to people. In this paper, a new silanizing method is proposed. High-efficiency silanization is achieved by grafting trimethylsilyl groups to the inner surface of medical vials by chemical bond at low temperatures. The inner wall of the vial successfully obtained stable hydrophobicity, and the water contact Angle of the surface reached 100°~110°. With the increase of silicified reagent concentration, the water resistance of corresponding treatment vials increased gradually. This treatment can effectively reduce the risk of pH value increase and sodium ion leaching.

Keywords: low-temperature silanization, medical vials, chemical bonding, hydrophobicity

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Authors: Fei Ye, Åsa Barrefelt, Manuchehr Abedi-Valugerdi, Khalid M. Abu-Salah, Salman A. Alrokayan, Mamoun Muhammed, Moustapha Hassan

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With appropriate encapsulation in functional nanoparticles drugs are more stable in physiological environment and the kinetics of the drug can be more carefully controlled and monitored. Furthermore, targeted drug delivery can be developed to improve chemotherapy in cancer treatment, not only by enhancing intracellular uptake by target cells but also by reducing the adverse effects in non-target organs. Inorganic imaging agents, delivered together with anti-cancer drugs, enhance the local imaging contrast and provide precise diagnosis as well as evaluation of therapy efficacy. We have developed biodegradable polymeric vesicles as a nanocarrier system for multimodal bio-imaging and anticancer drug delivery. The poly (lactic-co-glycolic acid) PLGA) vesicles were fabricated by encapsulating inorganic imaging agents of superparamagnetic iron oxide nanoparticles (SPION), manganese-doped zinc sulfide (MN:ZnS) quantum dots (QDs) and the anticancer drug busulfan into PLGA nanoparticles via an emulsion-evaporation method. T2-weighted magnetic resonance imaging (MRI) of PLGA-SPION-Mn:ZnS phantoms exhibited enhanced negative contrast with r2 relaxivity of approximately 523 s-1 mM-1 Fe. Murine macrophage (J774A) cellular uptake of PLGA vesicles started fluorescence imaging at 2 h and reached maximum intensity at 24 h incubation. The drug delivery ability PLGA vesicles was demonstrated in vitro by release of busulfan. PLGA vesicles degradation was studied in vitro, showing that approximately 32% was degraded into lactic and glycolic acid over a period of 5 weeks. The biodistribution of PLGA vesicles was investigated in vivo by MRI in a rat model. Change of contrast in the liver could be visualized by MRI after 7 min and maximal signal loss detected after 4 h post-injection of PLGA vesicles. Histological studies showed that the presence of PLGA vesicles in organs was shifted from the lungs to the liver and spleen over time.

Keywords: biodegradable polymers, multifunctional nanoparticles, quantum dots, anticancer drugs

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Authors: Yuri S. Djikaev

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A large subset of aqueous aerosols can be initially (immediately upon formation) coated with various organic amphiphilic compounds whereof the hydrophilic moieties are attached to the aqueous aerosol core while the hydrophobic moieties are exposed to the air thus forming a hydrophobic coating thereupon. We study the thermodynamics of water condensation on such an aerosol whereof the hydrophobic organic coating is being concomitantly processed by chemical reactions with atmospheric reactive species. Such processing (chemical aging) enables the initially inert aerosol to serve as a nucleating center for water condensation. The most probable pathway of such aging involves atmospheric hydroxyl radicals that abstract hydrogen atoms from hydrophobic moieties of surface organics (first step), the resulting radicals being quickly oxidized by ubiquitous atmospheric oxygen molecules to produce surface-bound peroxyl radicals (second step). Taking these two reactions into account, we derive an expression for the free energy of formation of an aqueous droplet on an organic-coated aerosol. The model is illustrated by numerical calculations. The results suggest that the formation of aqueous cloud droplets on such aerosols is most likely to occur via Kohler activation rather than via nucleation. The model allows one to determine the threshold parameters necessary for their Kohler activation. Numerical results also corroborate previous suggestions that one can neglect some details of aerosol chemical composition in investigating aerosol effects on climate.

Keywords: aqueous aerosols, organic coating, chemical aging, cloud condensation nuclei, Kohler activation, cloud droplets

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Authors: Raquel P. F. Guiné, Marlene I. C. Tenreiro, Ana C. Correia, Paulo Barracosa, Paula M. R. Correia

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The objective of this study was to evaluate the physical and chemical characteristics of Serra da Estrela cheese and compare these results with those of the sensory analysis. For the study were taken six samples of Serra da Estrela cheese produced with 6 different ecotypes of thistle in a dairy situated in Penalva do Castelo. The chemical properties evaluated were moisture content, protein, fat, ash, chloride and pH; the physical properties studied were color and texture; and finally a sensory evaluation was undertaken. The results showed moisture varying in the range 40-48%, protein in the range 15-20%, fat between 41-45%, ash between 3.9-5.0% and chlorides varying from 1.2 to 3.0%. The pH varied from 4.8 to 5.4. The textural properties revealed that the crust hardness is relatively low (maximum 7.3 N), although greater than flesh firmness (maximum 1.7 N), and also that these cheeses are in fact soft paste type, with measurable stickiness and intense adhesiveness. The color analysis showed that the crust is relatively light (L* over 50), and with a predominant yellow coloration (b* around 20 or over) although with a slight greenish tone (a* negative). The results of the sensory analysis did not show great variability for most of the attributes measured, although some differences were found in attributes such as crust thickness, crust uniformity, and creamy flesh.

Keywords: chemical composition, color, sensorial analysis, Serra da Estrela cheese, texture

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Authors: Rong Sun, Laihong Shen

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La-based perovskite oxygen carriers, especially the doped-La(M)FeO₃, showed excellent performances during chemical looping processes. However, the mechanisms of the undoped and doped La(M)FeO₃ are not clear at present, making the mechanisms clear may help the development of chemical looping technologies. In this paper, the method based on the density function theory (DFT) was used to analysis the influence of Ca, Sr, and Ba doping of La on the electronic structure, while the CO oxidation mechanisms on the surface of LaFeO₃ and Ca-doped LaFeO₃ oxygen carriers were also analyzed. The results showed that the band gap was decreased by the doping of low valence. While the doping of low valence element Ca, Sr, and Ba at La site simultaneously resulted to the moving of the valence band toward high energy and made the valence band cross the Fermi energy level. This was resulted from the holes generated by divalent ion substitution. The holes can change the total magnetization from antiferromagnet to weakly ferromagnetism. The calculation results about the formation of oxygen vacancy showed that substitutions of Ca, Sr, and Ba caused a large drop in oxygen vacancy formation energy, indicating that the bulk oxygen transport was improved. Based on the optimized bulk of the undoped and Ca-doped LaFeO₃(010) surface, the CO adsorption was analyzed. The results indicated that the adsorption energy increased by divalent ion substitution, meaning that the adsorption stability decreased. The results can provide a certain theoretical basis for the development of perovskite oxides in chemical looping technologies.

Keywords: chemical looping technologies, lanthanum ferrate (LaFeO₃), divalent ion substitution, CO oxidation

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Authors: Youcef Serhane, Abdelkrim Bouzaza, Dominique Wolbert, Aymen Amin Assadi

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Throughout history, the use of chemical weapons is not exclusive to combats between army corps; some of these weapons are also found in very targeted intelligence operations (political assassinations), organized crime, and terrorist organizations. To improve the speed of action, important technological devices have been developed in recent years, in particular in the field of protection and decontamination techniques to better protect and neutralize a chemical threat. In order to assess certain protective, decontaminating technologies or to improve medical countermeasures, tests must be conducted. In view of the great toxicity of toxic chemical agents from (real) wars, simulants can be used, chosen according to the desired application. Here, we present an investigation about using a photocatalytic filtering reactor (PFR) for highly contaminated environments containing diethyl sulfide (DES). This target pollutant is used as a simulant of CWA, namely of Yperite (Mustard Gas). The influence of the inlet concentration (until high concentrations of DES (1200 ppmv, i.e., 5 g/m³ of air) has been studied. Also, the conversion rate was monitored under different relative humidity and different flow rates (respiratory flow - standards: ISO / DIS 8996 and NF EN 14387 + A1). In order to understand the efficacity of pollutant neutralization by PFR, a kinetic model based on the Langmuir–Hinshelwood (L–H) approach and taking into account the mass transfer step was developed. This allows us to determine the adsorption and kinetic degradation constants with no influence of mass transfer. The obtained results confirm that this small configuration of reactor presents an extremely promising way for the use of photocatalysis for treatment to deal with highly contaminated environments containing real chemical warfare agents. Also, they can give birth to an individual protection device (an autonomous cartridge for a gas mask).

Keywords: photocatalysis, photocatalytic filtering reactor, diethylsulfide, chemical warfare agents

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Authors: Lena Ernstgård, Aishwarya M. Dwivedi, Johan Lundström, Gunnar Johanson

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A simple inexpensive olfactometer was constructed to enable valid measures of detection threshold of low concentrations of vapours of chemicals. The delivery system consists of seven syringe pumps, each connected to a Tedlar bag containing a predefined concentration of the test chemical in the air. The seven pumps are connected to a 8-way mixing valve which in turn connects to a birhinal nose piece. Chemical vapor of known concentration is generated by injection of an appropriate amount of the test chemical into a Tedlar bag with a known volume of clean air. Complete vaporization is assured by gentle heating of the bag from the outside with a heat flow. The six test concentrations are obtained by adding different volumes from the starting bag to six new Tedlar bags with known volumes of clean air. One bag contains clean air only. Thus, six different test concentrations and clean air can easily be tested in series by shifting the valve to new positions. Initial in-line measurement with a photoionization detector showed that the delivery system quickly responded to a shift in valve position. Thus 90% of the desired concentration was reached within 15 seconds. The concentrations in the bags are verified daily by gas chromatography. The stability of the system in terms of chemical concentration is monitored in real time by means of a photo-ionization detector. To determine lateralization thresholds, an additional pump supplying clean air is added to the delivery system in a way so that the nostrils can be separately and interchangeably be exposed to clean air and test chemical. Odor and lateralization thresholds were determined for three aldehydes; acrolein, crotonaldehyde, and hexanal in 20 healthy naïve individuals. Aldehydes generally have a strong odour, and the selected aldehydes are also considered to be irritating to mucous membranes. The median odor thresholds of the three aldehydes were 0.017, 0.0008, and 0.097 ppm, respectively. No lateralization threshold could be identified for acrolein, whereas the medians for crotonaldehyde and hexanal were 0.003 and 0.39 ppm, respectively. In conclusion, we constructed a simple, inexpensive olfactometer that allows for stable and easily measurable concentrations of vapors of the test chemical. Our test with aldehydes demonstrates that the system produces valid detection among volunteers in terms of odour and lateralization thresholds.

Keywords: irritation, odour delivery, olfactometer, smell

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Authors: Samy Selim

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Natural products are still major sources of innovative therapeutic agents for various conditions, including infectious diseases. Peganum harmala L. oil had wide range uses as traditional medicinal plants. The current study was designed to evaluate the antibacterial activity of P. harmala essential oil. The chemical constitutes and toxicity of these oils was also determined to obtain further information on the correlation between the chemical contents and antibacterial activity. The antibacterial effect of the essential oils of P. harmala oil was studied against some foodborne pathogenic bacteria species. The oil of plant was subjected to gas chromatography-mass spectrometry (GC/MS). The impact of oils administration on the change in rate of weight gain and complete blood picture in hamsters were investigated. P. harmala oil had strong antibacterial effect against bacterial species especially at minimum inhibitory concentration (MIC) less than 75.0 μg/ml. From the oil of P. harmala, forty one compounds were identified, and the major constituent was 1-hexyl-2-nitrocyclohexane (9.07%). Acute toxicity test was performed on hamsters and showed complete survival after 14 days, and there were no toxicity symptoms occurred. This study demonstrated that these essential oils seemed to be destitute of toxic effect which could compromise the medicinal use of these plants in folk medicine.

Keywords: analysis mass spectrometry, antibacterial activities, acute toxicity, chemical constitutes, gas chromatography, weight gain, Peganum harmala

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Authors: W. Walke, J. Przondziono, K. Nowińska

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The study comprises evaluation of suitability of passive layer created on the surface of AISI 316L stainless steel for products that are intended to have contact with blood. For that purpose, prior to and after chemical passivation, samples were subject to 7 day exposure in artificial plasma at the temperature of T=37°C. Next, tests of metallic ions infiltration from the surface to the solution were performed. The tests were performed with application of spectrometer JY 2000, by Yobin – Yvon, employing Inductively Coupled Plasma Atomic Emission Spectrometry (ICP-AES). In order to characterize physical and chemical features of electrochemical processes taking place during exposure of samples to artificial plasma, tests with application of electrochemical impedance spectroscopy were suggested. The tests were performed with application of measuring unit equipped with potentiostat PGSTAT 302n with an attachment for impedance tests FRA2. Measurements were made in the environment simulating human blood at the temperature of T=37°C. Performed tests proved that application of chemical passivation process for AISI 316L stainless steel used for production of goods intended to have contact with blood is well-grounded and useful in order to improve safety of their usage.

Keywords: AISI 316L stainless steel, chemical passivation, artificial plasma, ions infiltration, EIS

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Authors: Li Ni, Pen ManMan, Li KenLi

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Clustering is an intensive research for some years because of its multifaceted applications, such as biology, information retrieval, medicine, business and so on. The expectation maximization (EM) is a kind of algorithm framework in clustering methods, one of the ten algorithms of machine learning. Traditionally, optimization of objective function has been the standard approach in EM. Hence, research has investigated the utility of evolutionary computing and related techniques in the regard. Chemical Reaction Optimization (CRO) is a recently established method. So the property embedded in CRO is used to solve optimization problems. This paper presents an algorithm framework (EM-CRO) with modified CRO operators based on EM cluster problems. The hybrid algorithm is mainly to solve the problem of initial value sensitivity of the objective function optimization clustering algorithm. Our experiments mainly take the EM classic algorithm:k-means and fuzzy k-means as an example, through the CRO algorithm to optimize its initial value, get K-means-CRO and FKM-CRO algorithm. The experimental results of them show that there is improved efficiency for solving objective function optimization clustering problems.

Keywords: chemical reaction optimization, expection maimization, initia, objective function clustering

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Authors: N. Hammouda, K. Belmokre

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The paints are used extensively today in the industry to protect the metallic structures of the aggressive environments. This work is devoted to the study of corrosion resistance and aging behavior of a paint coating providing external protection for oil tankers. To avoid problems related to corrosion of these vessels, two protection modes are provided: An electro chemical active protection (cathodic protection of the hull). A passive protection by external painting. Investigations are conducted using stationary and non-stationary electro chemical tools such as electro chemical impedance spectroscopy has allowed us to characterize the protective qualities of these films. The application of the EIS on our damaged in-situ painting shows the existence of several capacitive loops which is an indicator of the failure of our tested paint. Microscopic analysis (micrograph) helped bring essential elements in understanding the degradation of our paint condition and immersion training corrosion products.

Keywords: epoxy paints, electrochemical impedance spectroscopy, corrosion mechanisms, seawater

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Authors: Vanessa G. P. Severino, JOÃO Gabriel M. Junqueira, Michelle N. G. do Nascimento, Francisco W. B. Aquino, João B. Fernandes, Ana P. Terezan

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The scientific interest in analyzing VOCs represents a significant modern research field as a result of importance in most branches of the present life and industry. Therefore it is extremely important to investigate, identify and isolate volatile substances, since they can be used in different areas, such as food, medicine, cosmetics, perfumery, aromatherapy, pesticides, repellents and other household products through methods for extracting volatile constituents, such as solid phase microextraction (SPME), hydrodistillation (HD), solvent extraction (SE), Soxhlet extraction, supercritical fluid extraction (SFE), stream distillation (SD) and vacuum distillation (VD). The Chemometrics is an area of chemistry that uses statistical and mathematical tools for the planning and optimization of the experimental conditions, and to extract relevant chemical information multivariate chemical data. In this context, the focus of this work was the study of the chemical VOCs by SPME of the specie X. aromatica, in search of constituents that can be used in the industrial sector as well as in food, cosmetics and perfumery, since these areas industrial has a considerable role. In addition, by chemometric analysis, we sought to maximize the answers of this research, in order to search for the largest number of compounds. The investigation of flowers from X. aromatica in vitro and in alive mode proved consistent, but certain factors supposed influence the composition of metabolites, and the chemometric analysis strengthened the analysis. Thus, the study of the chemical composition of X. aromatica contributed to the VOCs knowledge of the species and a possible application.

Keywords: chemometrics, flowers, HS-SPME, Xylopia aromatica

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Authors: Lucas Viani, Benedetta Mennucci, Soo Young Park, Johannes Gierschner

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Organic semiconductors have attracted the attention of the scientific community in the past decades due to their unique physicochemical properties, allowing new designs and alternative device fabrication methods. Until today, organic electronic devices are largely based on conjugated polymers mainly due to their easy processability. In the recent years, due to moderate ET and CT efficiencies and the ill-defined nature of polymeric systems the focus has been shifting to small conjugated molecules with well-defined chemical structure, easier control of intermolecular packing, and enhanced CT and ET properties. It has led to the synthesis of new small molecules, followed by the growth of their crystalline structure and ultimately by the device preparation. This workflow is commonly followed without a clear knowledge of the ET and CT properties related mainly to the macroscopic systems, which may lead to financial and time losses, since not all materials will deliver the properties and efficiencies demanded by the current standards. In this work, we present a theoretical workflow designed to predict the key properties of ET of these new materials prior synthesis, thus speeding up the discovery of new promising materials. It is based on quantum mechanical, hybrid, and classical methodologies, starting from a single molecule structure, finishing with the prediction of its packing structure, and prediction of properties of interest such as static and averaged excitonic couplings, and exciton diffusion length.

Keywords: organic semiconductor, organic crystals, energy transport, excitonic couplings

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Authors: Zélia Maria Da Costa Ludwig, Maria José Valenzuela Bell, Geraldo Henriques Da Silva, Thales Alves Faraco, Victor Rocha Da Silva, Daniel Rotmeister Teixeira, Vírgilio De Carvalho Dos Anjos, Valdemir Ludwig

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Advances in telecommunications grow with the development of optical amplifiers based on rare earth ions. The focus has been concentrated in silicate glasses although their amplified spontaneous emission is limited to a few tens of nanometers (~ 40nm). Recently, phosphate glasses have received great attention due to their potential application in optical data transmission, detection, sensors and laser detector, waveguide and optical fibers, besides its excellent physical properties such as high thermal expansion coefficients and low melting temperature. Compared with the silica glasses, phosphate glasses provide different optical properties such as, large transmission window of infrared, and good density. Research on the improvement of physical and chemical durability of phosphate glass by addition of heavy metals oxides in P2O5 has been performed. The addition of Na2O further improves the solubility of rare earths, while increasing the Al2O3 links in the P2O5 tetrahedral results in increased durability and aqueous transition temperature and a decrease of the coefficient of thermal expansion. This work describes the structural and spectroscopic characterization of a phosphate glass matrix doped with different Er (Erbium) concentrations. The phosphate glasses containing Er3+ ions have been prepared by melt technique. A study of the optical absorption, luminescence and lifetime was conducted in order to characterize the infrared emission of Er3+ ions at 1540 nm, due to the radiative transition 4I13/2 → 4I15/2. Our results indicate that the present glass is a quite good matrix for Er3+ ions, and the quantum efficiency of the 1540 nm emission was high. A quenching mechanism for the mentioned luminescence was not observed up to 2,0 mol% of Er concentration. The Judd-Ofelt parameters, radiative lifetime and quantum efficiency have been determined in order to evaluate the potential of Er3+ ions in new phosphate glass. The parameters follow the trend as Ω2 > Ω4 > Ω6. It is well known that the parameter Ω2 is an indication of the dominant covalent nature and/or structural changes in the vicinity of the ion (short range effects), while Ω4 and Ω6 intensity parameters are long range parameters that can be related to the bulk properties such as viscosity and rigidity of the glass. From the PL measurements, no red or green upconversion was measured when pumping the samples with laser excitation at 980 nm. As future prospects: Synthesize this glass system with silver in order to determine the influence of silver nanoparticles on the Er3+ ions.

Keywords: phosphate glass, erbium, luminescence, glass system

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Authors: Nurhayati Abdullah, Fauziah Sulaiman, Muhamad Azman Miskam, Rahmad Mohd Taib

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Banana pseudo-stem and fruit-bunch-stem are agricultural residues that can be used for conversion to bio-char, bio-oil, and gases by using thermochemical process. The aim of this work is to characterize banana pseudo-stem and banana fruit-bunch-stem through proximate analysis, elemental analysis, chemical analysis, thermo-gravimetric analysis, and heating calorific value. The ash contents of the banana pseudo-stem and banana fruit-bunch-stem are 11.0 mf wt.% and 20.6 mf wt.%; while the carbon content of banana pseudo-stem and fruit-bunch-stem are 37.9 mf wt.% and 35.58 mf wt.% respectively. The molecular formulas for banana stem and banana fruit-bunch-stem are C24H33NO26 and C19H29NO33 respectively. The measured higher heating values of banana pseudo-stem and banana fruit-bunch-stem are 15.5MJ/kg and 12.7 MJ/kg respectively. By chemical analysis, the lignin, cellulose, and hemicellulose contents in the samples will also be presented. The feasibility of the banana wastes to be a feedstock for thermochemical process in comparison with other biomass will be discussed in this paper.

Keywords: banana waste, biomass, renewable energy, thermo-chemical characteristics

Procedia PDF Downloads 497

Authors: Rajesh Kumar Ulaganathan, Yi-Ying Lu, Chia-Jung Kuo, Srinivasa Reddy Tamalampudi, Raman Sankar, Fang Cheng Chou, Yit-Tsong Chen

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In this paper, we report the optoelectronic properties of multi-layered GeS nanosheets (~28 nm thick)-based field-effect transistors (called GeS-FETs). The multi-layered GeS-FETs exhibit remarkably high photoresponsivity of Rλ ~ 206 AW-1 under illumination of 1.5 µW/cm2 at  = 633 nm, Vg = 0 V, and Vds = 10 V. The obtained Rλ ~ 206 AW-1 is excellent as compared with a GeS nanoribbon-based and the other family members of group IV-VI-based photodetectors in the two-dimensional (2D) realm, such as GeSe and SnS2. The gate-dependent photoresponsivity of GeS-FETs was further measured to be able to reach Rλ ~ 655 AW-1 operated at Vg = -80 V. Moreover, the multi-layered GeS photodetector holds high external quantum efficiency (EQE ~ 4.0 × 104 %) and specific detectivity (D* ~ 2.35 × 1013 Jones). The measured D* is comparable to those of the advanced commercial Si- and InGaAs-based photodiodes. The GeS photodetector also shows an excellent long-term photoswitching stability with a response time of ~7 ms over a long period of operation (>1 h). These extraordinary properties of high photocurrent generation, broad spectral range, fast response, and long-term stability make the GeS-FET photodetector a highly qualified candidate for future optoelectronic applications.

Keywords: germanium sulfide, photodetector, photoresponsivity, external quantum efficiency, specific detectivity

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Authors: Imtisal-e-Noor, Andrew Martin, Olli Dahl

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Chemical Mechanical Polishing (CMP) has developed as a chosen planarization technique in nano-electronics industries for fabrication of the integrated circuits (ICs). These CMP processes release a huge amount of wastewater that contains oxides of nano-particles (silica, alumina, and ceria) and oxalic acid. Since, this wastewater has high solid content (TS), chemical oxygen demand (COD), and turbidity (NTU); therefore, in order to fulfill the environmental regulations, it needs to be treated up to the local and international standards. The present study proposed a unique CMP wastewater treatment method called Membrane Distillation (MD). MD is a non-isothermal membrane separation process, which allows only volatiles, i.e., water vapors to permeate through the membrane and provides 100% contaminants rejection. The performance of the MD technology is analyzed in terms of total organic carbon (TOC), turbidity, TS, COD, and residual oxide concentration in permeate/distilled water while considering different operating conditions (temperature, flow rate, and time). The results present that high-quality permeate has been recovered after removing 99% of the oxide particles and oxalic acid. The distilled water depicts turbidity < 1 NTU, TOC < 3 mg/L, TS < 50 mg/L, and COD < 100 mg/L. These findings clearly show that the MD treated water can be reused further in industrial processes or allowable to discharge in any water body under the stringent environmental regulations.

Keywords: chemical mechanical polishing, environmental regulations, membrane distillation, wastewater treatment

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Authors: Mangaka C. Matoetoe, Fredrick O. Okumu

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Metal nanoparticles have attracted a great interest in scientific research and industrial applications, owing to their unique large surface area-to-volume ratios and quantum-size effects. Supported metal nanoparticles play a pivotal role in areas such as nanoelectronics, energy storage and as catalysts for the sustainable production of fuels and chemicals. Monometallics (Ag, Pt) and Silver-platinum (Ag-Pt) bimetallic (BM) nanoparticles (NPs) with a mole fraction (1:1) were prepared by reduction / co-reduction of hexachloroplatinate and silver nitrate with sodium citrate. The kinetics of the nanoparticles formation was monitored using UV-visible spectrophotometry. Transmission electron microscopy (TEM) and Energy-dispersive X-ray (EDX) spectroscopy were used for size, film morphology as well as elemental composition study. Fast reduction processes was noted in Ag NPs (0.079 s-1) and Ag-Pt NPs 1:1 (0.082 s-1) with exception of Pt NPs (0.006 s-1) formation. The UV-visible spectra showed characteristic peaks in Ag NPs while the Pt NPs and Ag-Pt NPs 1:1 had no observable absorption peaks. UV visible spectra confirmed chemical reduction resulting to formation of NPs while TEM images depicted core-shell arrangement in the Ag-Pt NPs 1:1 with particle size of 20 nm. Monometallic Ag and Pt NPs reported particle sizes of 60 nm and 2.5 nm respectively. The particle size distribution in the BM NPs was found to directly depend on the concentration of Pt NPs around the Ag core. EDX elemental composition analysis of the nanoparticle suspensions confirmed presence of the Ag and Pt in the Ag-Pt NPs 1:1. All the spectroscopic analysis confirmed the successful formation of the nanoparticles.

Keywords: kinetics, morphology, nanoparticles, platinum, silver

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Authors: Abayneh Getachew Demesa

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Interest in renewable feedstock for the chemical industry has increased considerably over the last decades, mainly due to environmental concerns and foreseeable shortage of fossil raw materials. Lignocellulosic biomass is an abundant source of bio-based raw material that is readily available and can be utilized as an alternative source for chemical production. Lignin accrues in enormous amounts as a by-product of the pulping process in the pulp and paper industry. It is estimated that 70 million tons of lignin are annually processed worldwide from the pulp and paper industry alone. Despite its attractive chemical composition, lignin is still insufficiently exploited and mainly regarded as bio-waste. Therefore, an environmentally benign process that can completely and competitively convert lignin into different value-added chemicals is needed to launch its commercial success on industrial scale. Partial wet oxidation by molecular oxygen has received increased attention as a potential process for production of chemicals from biomass wastes. In this paper, the production of chemicals by oxidation of lignin is investigated. The factors influencing the different types of products formed during the oxidation of lignin and their yields and compositions are discussed.

Keywords: biomass, lignin, waste, chemicals

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Authors: Ratnakumar V. Kappagantula, Gordon D. Ingram, Hari B. Vuthaluru

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This paper analyzes a three reactor chemical looping process for hydrogen production from natural gas, allowing for carbon dioxide capture through chemical looping technology. An oxygen carrier is circulated to separate carbon dioxide, to reduce steam for hydrogen production and to supply oxygen for combustion. In this study, the emphasis is placed on the steam conversion in the steam reactor by investigating the hydrogen efficiencies of the complete system at steam conversions of 15.8% and 50%. An Aspen Plus model was developed for a Three Reactor Chemical Looping process to study the effects of operational parameters on hydrogen production is investigated. Maximum hydrogen production was observed under stoichiometric conditions. Different conversions in the steam reactor, which was modelled as a Gibbs reactor, were found when Gibbs-identified products and user identified products were chosen. Simulations were performed for different oxygen carriers, which consist of an active metal oxide on an inert support material. For the same metal oxide mass flowrate, the fuel reactor temperature decreased for different support materials in the order: aluminum oxide (Al2O3) > magnesium aluminate (MgAl2O4) > zirconia (ZrO2). To achieve the same fuel reactor temperature for the same oxide mass flow rate, the inert mass fraction was found to be 0.825 for ZrO2, 0.7 for MgAl2O4 and 0.6 for Al2O3. The effect of poisoning of the oxygen carrier was also analyzed. With 3000 ppm sulfur-based impurities in the feed gas, the hydrogen product energy rate of the process were found to decrease by 0.4%.

Keywords: aspen plus, chemical looping combustion, inert support balls, oxygen carrier

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Authors: Diana Serbezeanu, Ionela-Daniela Carja, Tachita Vlad-Bubulac, Sergiu Sova

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New phosphorus-containing monomers having methoxy end functional groups were prepared from methyl 4-hydroxybenzoate and two different dichlorides with phosphorus, namely phenyl phosphonic dichloride and phenyl dichlorophosphate. The structures of the monomers were confirmed by FTIR and NMR spectroscopy. The assignments for the 1H, 13C and 31P chemical shifts are based on 1D and 2D NMR homo- and heteronuclear correlations (H,H-COSY (Correlation Spectroscopy), H,C-HMQC (Heteronuclear Multiple Quantum Correlation and H,C-HMBC (Heteronuclear Multiple Bond Correlation)) and 31P-13C couplings. The monomers exhibited good solubility in common organic solvents. Dimethyl sulfoxide was to be a good solvent to grow crystals of considerable size which were investigated by X-ray analysis. One of these two new monomers presented thermotropic liquid crystalline behaviour, as revealed by differential scanning calorimetry (DSC), polarized light microscopy (PLM) and X-ray diffraction (XRD). The transition temperature from crystal to liquid crystalline state (K→LC) was 143°C and from the LC to isotropic state (LC→I) was 167°C. Upon heating, bis(4-(methoxycarbonyl)phenyl formed fine textures, difficult to be ascribed to smectic or nematic phases. Upon cooling from the isotropic state, bis(4-(methoxycarbonyl)phenyl exhibited a mosaic-type texture. X-ray diffraction measurements at small angles (SAXS) of bis(4-(methoxycarbonyl)phenyl showed two peaks at 1.8 Å and 3.5 Å, respectively suggesting organization at supramolecular level.

Keywords: phosphorus-containing monomers, polarized light microscopy, structure investigation, thermotropic liquid crystalline properties

Procedia PDF Downloads 283