Search results for: raman spectra

Authors: L. Asaro, M. Gratton, S. Seghar, N. Poirot, N. Ait Hocine

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Rubber waste disposal is an environmental problem. Particularly, many researches are centered in the management of discarded tires. In spite of all different ways of handling used tires, the most common is to deposit them in a landfill, creating a stock of tires. These stocks can cause fire danger and provide ambient for rodents, mosquitoes and other pests, causing health hazards and environmental problems. Because of the three-dimensional structure of the rubbers and their specific composition that include several additives, their recycling is a current technological challenge. The technique which can break down the crosslink bonds in the rubber is called devulcanization. Strictly, devulcanization can be defined as a process where poly-, di-, and mono-sulfidic bonds, formed during vulcanization, are totally or partially broken. In the recent years, super critical carbon dioxide (scCO₂) was proposed as a green devulcanization atmosphere. This is because it is chemically inactive, nontoxic, nonflammable and inexpensive. Its critical point can be easily reached (31.1 °C and 7.38 MPa), and residual scCO₂ in the devulcanized rubber can be easily and rapidly removed by releasing pressure. In this study thermomechanical devulcanization of ground tire rubber (GTR) was performed in a twin screw extruder under diverse operation conditions. Supercritical CO₂ was added in different quantities to promote the devulcanization. Temperature, screw speed and quantity of CO₂ were the parameters that were varied during the process. The devulcanized rubber was characterized by its devulcanization percent and crosslink density by swelling in toluene. Infrared spectroscopy (FTIR) and Gel permeation chromatography (GPC) were also done, and the results were related with the Mooney viscosity. The results showed that the crosslink density decreases as the extruder temperature and speed increases, and, as expected, the soluble fraction increase with both parameters. The Mooney viscosity of the devulcanized rubber decreases as the extruder temperature increases. The reached values were in good correlation (R= 0.96) with de the soluble fraction. In order to analyze if the devulcanization was caused by main chains or crosslink scission, the Horikx's theory was used. Results showed that all tests fall in the curve that corresponds to the sulfur bond scission, which indicates that the devulcanization has successfully happened without degradation of the rubber. In the spectra obtained by FTIR, it was observed that none of the characteristic peaks of the GTR were modified by the different devulcanization conditions. This was expected, because due to the low sulfur content (~1.4 phr) and the multiphasic composition of the GTR, it is very difficult to evaluate the devulcanization by this technique. The lowest crosslink density was reached with 1 cm³/min of CO₂, and the power consumed in that process was also near to the minimum. These results encourage us to do further analyses to better understand the effect of the different conditions on the devulcanization process. The analysis is currently extended to monophasic rubbers as ethylene propylene diene monomer rubber (EPDM) and natural rubber (NR).

Keywords: devulcanization, recycling, rubber, waste

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Authors: Krzysztof Gwozdzinski, Janusz Mazur

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Bory Tucholskie (Tucholskie Forest) is one of the largest pine forest complexes in Poland. It occupies approx. 3,000 square kilometers of Sandr in the Brda and Wda basin and the Tuchola Plain and the Charzykowskie Plain. Since 2010 it has transformed into The Bory Tucholskie Biosphere Reserve, according to the UNESCO decision. The area of the Bory Tucholskie National Park (BTNP), the park area, has been designated in 1996. There is little data on the presence of heavy metals in the Park's lakes. Concentration of heavy metals in the water of 19 lakes in the BTNP was examined. The lakes were divided into two groups: subglacial channel lakes of Struga Siedmiu Jezior (the Seven Lakes Stream) and other lakes. Heavy metals (transition metals) belong to d-block of elements. The part of these metals plays an important role in the function of living organisms as metalloproteins (enzymes, hemoproteins, vitamins, etc.). However, heavy metals are also typical; heavy metals are typical anthropogenic pollutants. Water samples were collected at the deepest points of lakes during spring and during summer stagnation. The analysis of metals was performed in an atomic absorption spectrophotometer Varian Spectra A300/400 in electric atomizer (GTA 96) in graphite cuvette. In the waters of the Seven Lakes Stream (Ostrowite, Zielone, Jelen, Belczak, Glowka, Plesno, Skrzynka, Mielnica) the increase in the concentration of the manganese and iron from outflow to inflow of Charzykowskie lake was found, while the concentration of copper (approx. 4 μg dm⁻³) and cadmium ( < 0.5 μg dm⁻³) was similar in all lakes. The concentration of the lead also varied within 2.1-3.6 μg dm⁻³. The concentration of nickel was approx. 3-fold higher in Ostrowite lake than other lakes of Struga. In turn the waters of the lakes Ostrowite, Jelen and Belczak were rich in zinc. The lowest level of heavy metals was observed in Zielone lake. In the second group of lakes, i.e., Krzywce Wielkie and Krzywce Male the heavy metal concentrations were lower than in the waters of Struga but higher than in oligotrophic lakes, i.e., Nierybno, Gluche, Kociol, Gacno Wielkie, Gacno Mae, Dlugie, Zabionek, and Sosnowek. The concentration of cadmium was below 0.5 μg dm⁻³ in all the studied lakes from this group. In the group of oligotrophic lakes the highest concentrations of metals such as manganese, iron, zinc and nickel in Gacno Male and Gacno Wielkie were observed. The high level of manganese in Sosnowek and Gacno Wielkie lakes was found. The lead level was also high in Nierybno lake and nickel in Gacno Wielkie lake. The lower level of heavy metals was in oligotrophic lakes such as Kociol, Dlugie, Zabionek and α-mesotrophic lake, Krzywce Wielkie. Generally, the level of heavy metals in studied lakes situated in Bory Tucholskie National Park was lower than in other lakes of Bory Tucholskie Biosphere Reserve.

Keywords: Bory Tucholskie Biosphere Reserve, Bory Tucholskie National Park, heavy metals, lakes

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Authors: Simran Baweja, Bhavika Kalal, Surajit Maity

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Photoinduced tautomerization reactions have been the centre of attention among scientific community over past several decades because of their significance in various biological systems. 7-azaindole (7AI) is considered as a model system for DNA base pairing and to understand the role of such tautomerization reactions in mutations. To the best of our knowledge, extensive studies have been carried on 7-azaindole and its solvent clusters exhibiting proton/ hydrogen transfer in both solution as well as gas phase. Derivatives of above molecule, like 2,7- and 2,6-diazaindoles are proposed to have even better photophysical properties due to the presence of -aza group on the 2nd position. However, there are a few studies in the solution phase which suggest the relevance of these molecules, but there are no experimental studies reported in the gas phase yet. In our current investigation, we present the first gas phase spectroscopic data of 2,7-diazaindole (2,7-DAI) and its solvent cluster (2,7-DAI-H2O). In this, we have employed state-of-the-art laser spectroscopic methods such as fluorescence excitation (LIF), dispersed fluorescence (DF), resonant two-photon ionization time of flight mass spectrometry (2C-R2PI), photoionization efficiency spectroscopy (PIE), IR-UV double resonance spectroscopy i.e. fluorescence-dip infrared spectroscopy (FDIR) and resonant ion-dip infrared spectroscopy (IDIR) to understand the electronic structure of the molecule. The origin band corresponding to S1 ← S0 transition of the bare 2,7-DAI is found to be positioned at 33910 cm-1 whereas the origin band corresponding to S1 ← S0 transition of the 2,7-DAI-H2O is positioned at 33074 cm-1. The red shifted transition in case of solvent cluster suggests the enhanced feasibility of excited state hydrogen/ proton transfer. The ionization potential for the 2,7-DAI molecule is found to be 8.92 eV, which is significantly higher that the previously reported 7AI (8.11 eV) molecule, making it a comparatively complex molecule to study. The ionization potential is reduced by 0.14 eV in case of 2,7-DAI-H2O (8.78 eV) cluster compared to that of 2,7-DAI. Moreover, on comparison with the available literature values of 7AI, we found the origin band of 2,7-DAI and 2,7-DAI-H2O to be red shifted by -729 and -280 cm-1 respectively. The ground and excited state N-H stretching frequencies of the 27DAI molecule were determined using fluorescence-dip infrared spectra (FDIR) and resonant ion dip infrared spectroscopy (IDIR), obtained at 3523 and 3467 cm-1, respectively. The lower value of vNH in the electronic excited state of 27DAI implies the higher acidity of the group compared to the ground state. Moreover, we have done extensive computational analysis, which suggests that the energy barrier in excited state reduces significantly as we increase the number of catalytic solvent molecules (S= H2O, NH3) as well as the polarity of solvent molecules. We found that the ammonia molecule is a better candidate for hydrogen transfer compared to water because of its higher gas-phase basicity. Further studies are underway to understand the excited state dynamics and photochemistry of such N-rich chromophores.

Keywords: photoinduced tautomerization reactions, gas phse spectroscopy, ), IR-UV double resonance spectroscopy, resonant two-photon ionization time of flight mass spectrometry (2C-R2PI)

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Authors: Ayesha Anjum, Arbaz Basha

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Active Galactic Nuclei (AGN) are the actively accreting centers of the galaxies that host supermassive black holes. AGN emits radiation in all wavelengths and also shows variability across all the wavelength bands. The analysis of flux variability tells us about the morphology of the site of emission radiation. Some of the major classifications of AGN are (a) Blazars, with featureless spectra. They are subclassified as BLLacertae objects, Flat Spectrum Radio Quasars (FSRQs), and others; (b) Seyferts with prominent emission line features are classified into Broad Line, Narrow Line Seyferts of Type 1 and Type 2 (c) quasars, and other types. Sloan Digital Sky Survey (SDSS) is an optical telescope based in Mexico that has observed and classified billions of objects based on automated photometric and spectroscopic methods. A sample of blazars is obtained from the third Fermi catalog. For variability analysis, we searched for light curves for these objects in Wide-Field Infrared Survey Explorer (WISE) and Near Earth Orbit WISE (NEOWISE) in two bands: W1 (3.4 microns) and W2 (4.6 microns), reducing the final sample to 256 objects. These objects are also classified into 155 BLLacs, 99 FSRQs, and 2 Narrow Line Seyferts, namely, PMNJ0948+0022 and PKS1502+036. Mid-infrared variability studies of these objects would be a contribution to the literature. With this as motivation, the present work is focused on studying a final sample of 256 objects in general and the Seyferts in particular. Owing to the fact that the classification is automated, SDSS has miclassified these objects into quasars, galaxies, and stars. Reasons for the misclassification are explained in this work. The variability analysis of these objects is done using the method of flux amplitude variability and excess variance. The sample consists of observations in both W1 and W2 bands. PMN J0948+0022 is observed between MJD from 57154.79 to 58810.57. PKS 1502+036 is observed between MJD from 57232.42 to 58517.11, which amounts to a period of over six years. The data is divided into different epochs spanning not more than 1.2 days. In all the epochs, the sources are found to be variable in both W1 and W2 bands. This confirms that the object is variable in mid-infrared wavebands in both long and short timescales. Also, the sources are observed for color variability. Objects either show a bluer when brighter trend (BWB) or a redder when brighter trend (RWB). The possible claim for the object to be BWB (present objects) is that the longer wavelength radiation emitted by the source can be suppressed by the high-energy radiation from the central source. Another result is that the smallest radius of the emission source is one day since the epoch span used in this work is one day. The mass of the black holes at the centers of these sources is found to be less than or equal to 108 solar masses, respectively.

Keywords: active galaxies, variability, Seyfert galaxies, SDSS, WISE

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Authors: Łukasz Mazur, Kamil Domaradzki, Maciej Bik, Tomasz Brylewski, Aleksander Gil

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Interconnects used in solid oxide fuel and electrolyzer cells (SOFCₛ/SOECs) serve several important functions, and therefore interconnect materials must exhibit certain properties. Their thermal expansion coefficient needs to match that of the ceramic components of these devices – the electrolyte, anode and cathode. Interconnects also provide structural rigidity to the entire device, which is why interconnect materials must exhibit sufficient mechanical strength at high temperatures. Gas-tightness is also a prerequisite since they separate gas reagents, and they also must provide very good electrical contact between neighboring cells over the entire operating time. High-chromium ferritic steels meets these requirements to a high degree but are affected by the formation of a Cr₂O₃ scale, which leads to increased electrical resistance. The final criterion for interconnect materials is chemical inertness in relation to the remaining cell components. In the case of ferritic steels, this has proved difficult due to the formation of volatile and reactive oxyhydroxides observed when Cr₂O3 is exposed to oxygen and water vapor. This process is particularly harmful on the cathode side in SOFCs and the anode side in SOECs. To mitigate this, protective-conducting ceramic coatings can be deposited on an interconnect's surface. The area-specific resistance (ASR) of a single interconnect cannot exceed 0.1 m-2 at any point of the device's operation. The rate at which the CrO₃ scale grows on ferritic steels can be reduced significantly via the so-called reactive element effect (REE). Research has shown that the deposition of Gd₂O₃ nanoparticles on the surface of the Crofer 22 APU, already modified using a protective-conducting spinel layer, further improves the oxidation resistance of this steel. However, the deposition of the manganese-cobalt spinel layer is a rather complex process and is performed at high temperatures in reducing and oxidizing atmospheres. There was thus reason to believe that this process may reduce the effectiveness of Gd₂O₃ nanoparticles added as an active element source. The objective of the present study was, therefore, to determine any potential impact by introducing a preoxidation stage after the nanoparticle deposition and before the steel is coated with the spinel. This should have allowed the nanoparticles to incorporate into the interior of the scale formed on the steel. Different samples were oxidized for 7000 h in air at 1073 K under quasi-isothermal conditions. The phase composition, chemical composition, and microstructure of the oxidation products formed on the samples were determined using X-ray diffraction, Raman spectroscopy, and scanning electron microscopy combined with energy-dispersive X-ray spectroscopy. A four-point, two-probe DC method was applied to measure ASR. It was found that coating deposition does indeed reduce the beneficial effect of Gd₂O₃ addition, since the smallest mass gain and the lowest ASR value were determined for the sample for which the additional preoxidation stage had been performed. It can be assumed that during this stage, gadolinium incorporates into and segregates at grain boundaries in the thin Cr₂O₃ that is forming. This allows the Gd₂O₃ nanoparticles to be a more effective source of the active element.

Keywords: interconnects, oxide nanoparticles, reactive element effect, SOEC, SOFC

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Authors: Mohammad Anvari, Helen S. Joyner (Melito)

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Camelina sativa (L.) Crantz is an oilseed crop currently used for the production of biofuels. However, the low price of diesel and gasoline has made camelina an unprofitable crop for farmers, leading to declining camelina production in the US. Hence, the ability to utilize camelina byproduct (defatted meal) after oil extraction would be a pivotal factor for promoting the economic value of the plant. Camelina defatted meal is rich in proteins and polysaccharides. The great diversity in the polysaccharide structural features provides a unique opportunity for use in food formulations as thickeners, gelling agents, emulsifiers, and stabilizers. There is currently a great degree of interest in the study of novel plant polysaccharides, as they can be derived from readily accessible sources and have potential application in a wide range of food formulations. However, there are no published studies on the polysaccharide extracted from camelina meal, and its potential industrial applications remain largely underexploited. Rheological properties are a key functional feature of polysaccharides and are highly dependent on the material composition and molecular structure. Therefore, the objective of this study was to evaluate the rheological properties of the polysaccharide extracted from camelina meal at different conditions to obtain insight on the molecular characteristics of the polysaccharide. Flow and dynamic mechanical behaviors were determined under different temperatures (5-50°C) and concentrations (1-6% w/v). Additionally, the zeta potential of the polysaccharide dispersion was measured at different pHs (2-11) and a biopolymer concentration of 0.05% (w/v). Shear rate sweep data revealed that the camelina polysaccharide displayed shear thinning (pseudoplastic) behavior, which is typical of polymer systems. The polysaccharide dispersion (1% w/v) showed no significant changes in viscosity with temperature, which makes it a promising ingredient in products requiring texture stability over a range of temperatures. However, the viscosity increased significantly with increased concentration, indicating that camelina polysaccharide can be used in food products at different concentrations to produce a range of textures. Dynamic mechanical spectra showed similar trends. The temperature had little effect on viscoelastic moduli. However, moduli were strongly affected by concentration: samples exhibited concentrated solution behavior at low concentrations (1-2% w/v) and weak gel behavior at higher concentrations (4-6% w/v). These rheological properties can be used for designing and modeling of liquid and semisolid products. Zeta potential affects the intensity of molecular interactions and molecular conformation and can alter solubility, stability, and eventually, the functionality of the materials as their environment changes. In this study, the zeta potential value significantly decreased from 0.0 to -62.5 as pH increased from 2 to 11, indicating that pH may affect the functional properties of the polysaccharide. The results obtained in the current study showed that camelina polysaccharide has significant potential for application in various food systems and can be introduced as a novel anionic thickening agent with unique properties.

Keywords: Camelina meal, polysaccharide, rheology, zeta potential

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Authors: Lishuang Ma

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Charge transfer (CT) complex, also known as Electron donor-acceptor (EDA) complex, has received attentions increasingly in the field of synthetic chemistry community, due to the CT complex can absorb the visible light through the intermolecular charge transfer excited states, various of catalyst-free photochemical transformations under mild visible-light conditions. However, a number of fundamental questions are still ambiguous, such as the origin of visible light absorption, the photochemical and photophysical properties of the CT complex, as well as the detailed mechanism of the radical coupling pathways mediated by CT complex. Since these are critical factors for target-specific design and synthesis of more new-type CT complexes. To this end, theoretical investigations were performed in our group to answer these questions based on multiconfigurational perturbation theory. The photo-induced fluoroalkylation reactions are mediated by CT complexes, which are formed by the association of an acceptor of perfluoroalkyl halides RF−X (X = Br, I) and a suitable donor molecule such as β-naphtholate anion, were chosen as a paradigm example in this work. First, spectrum simulations were carried out by both CASPT2//CASSCF/PCM and TD-DFT/PCM methods. The computational results showed that the broadening spectra in visible light range (360-550nm) of the CT complexes originate from the 1(σπ*) excitation, accompanied by an intermolecular electron transfer, which was also found closely related to the aggregate states of the donor and acceptor. Moreover, from charge translocation analysis, the CT complex that showed larger charge transfer in the round state would exhibit smaller charge transfer in excited stated of 1(σπ*), causing blue shift relatively. Then, the excited-state potential energy surface (PES) was calculated at CASPT2//CASSCF(12,10)/ PCM level of theory to explore the photophysical properties of the CT complexes. The photo-induced C-X (X=I, Br) bond cleavage was found to occur in the triplet state, which is accessible through a fast intersystem crossing (ISC) process that is controlled by the strong spin-orbit coupling resulting from the heavy iodine and bromine atoms. Importantly, this rapid fragmentation process can compete and suppress the backward electron transfer (BET) event, facilitating the subsequent effective photochemical transformations. Finally, the reaction pathways of the radical coupling were also inspected, which showed that the radical chain propagation pathway could easy to accomplish with a small energy barrier no more than 3.0 kcal/mol, which is the key factor that promote the efficiency of the photochemical reactions induced by CT complexes. In conclusion, theoretical investigations were performed to explore the photophysical and photochemical properties of the CT complexes, as well as the mechanism of radical coupling reactions mediated by CT complex. The computational results and findings in this work can provide some critical insights into mechanism-based design for more new-type EDA complexes

Keywords: charge transfer complex, electron transfer, multiconfigurational perturbation theory, radical coupling

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Authors: Lina Paola Orozco Marin, Yuliet Montoya Osorio, John Bustamante Osorno

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Ischemic events can culminate in acute myocardial infarction by irreversible cardiac lesions that cannot be restored due to the limited regenerative capacity of the heart. Cell therapy seeks to replace these injured or necrotic cells by transplanting healthy and functional cells. The therapeutic alternatives proposed by tissue engineering and cardiovascular regenerative medicine are the use of biomaterials to mimic the native extracellular medium, which is full of proteins, proteoglycans, and glycoproteins. The selected biomaterials must provide structural support to the encapsulated cells to avoid their migration and death in the host tissue. In this context, the present research work focused on developing a natural thermosensitive hydrogel, its physical and chemical characterization, and the determination of its biocompatibility in vitro. The hydrogel was developed by mixing hydrolyzed bovine and porcine collagen at 2% w/v, chitosan at 2.5% w/v, and beta-glycerolphosphate at 8.5% w/w and 10.5% w/w in magnetic stirring at 4°C. Once obtained, the thermosensitivity and gelation time were determined, incubating the samples at 37°C and evaluating them through the inverted tube method. The morphological characterization of the hydrogels was carried out through scanning electron microscopy. Chemical characterization was carried out employing infrared spectroscopy. The biocompatibility was determined using the MTT cytotoxicity test according to the ISO 10993-5 standard for the hydrogel’s precursors using the fetal human ventricular cardiomyocytes cell line RL-14. The RL-14 cells were also seeded on the top of the hydrogels, and the supernatants were subculture at different periods to their observation under a bright field microscope. Four types of thermosensitive hydrogels were obtained, which differ in their composition and concentration, called A1 (chitosan/bovine collagen/beta-glycerolphosphate 8.5%w/w), A2 (chitosan/porcine collagen/beta-glycerolphosphate 8.5%), B1 (chitosan/bovine collagen/beta-glycerolphosphate 10.5%) and B2 (chitosan/porcine collagen/beta-glycerolphosphate 10.5%). A1 and A2 had a gelation time of 40 minutes, and B1 and B2 had a gelation time of 30 minutes at 37°C. Electron micrographs revealed a three-dimensional internal structure with interconnected pores for the four types of hydrogels. This facilitates the exchange of nutrients, oxygen, and the exit of metabolites, allowing to preserve a microenvironment suitable for cell proliferation. In the infrared spectra, it was possible to observe the interaction that occurs between the amides of polymeric compounds with the phosphate groups of beta-glycerolphosphate. Finally, the biocompatibility tests indicated that cells in contact with the hydrogel or with each of its precursors are not affected in their proliferation capacity for a period of 16 days. These results show the potential of the hydrogel to increase the cell survival rate in the cardiac cell therapies under investigation. Moreover, the results lay the foundations for its characterization and biological evaluation in both in vitro and in vivo models.

Keywords: cardiac cell therapy, cardiac ischemia, natural polymers, thermosensitive hydrogel

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Authors: Sibele A. F. Leite, Bernno S. Leite, José Vicente H. D´Angelo, Ana Teresa P. Dell’Isola, Julio CéSar Souza

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The generation of bioenergy is one of the oldest and simplest biomass applications and is one of the safest options for minimizing emissions of greenhouse gasses and replace the use of fossil fuels. In addition, the increasing development of technologies for energy biomass conversion parallel to the advancement of research in biotechnology and engineering has enabled new opportunities for exploitation of biomass. Agricultural residues offer great potential for energy use, and Brazil is in a prominent position in the production and export of agricultural products such as banana and rice. Despite the economic importance of the growth prospects of these activities and the increasing of the agricultural waste, they are rarely explored for energy and production of new materials. Brazil products almost 10.5 million tons/year of rice husk and 26.8 million tons/year of banana stem. Thereby, the aim of this study was to analysis the potential of biomass residues for energy production and applications in new materials. Rice husk (specify the type) and banana stem (specify the type) were characterized by physicochemical analyses using the following parameters: organic carbon, nitrogen (NTK), proximate analyses, FT-IR spectroscopy, thermogravimetric analyses (TG), calorific values and silica content. Rice husk and banana stem presented attractive superior calorific (from 11.5 to 13.7MJ/kg), and they may be compared to vegetal coal (21.25 MJ/kg). These results are due to the high organic matter content. According to the proximate analysis, biomass has high carbon content (fixed and volatile) and low moisture and ash content. In addition, data obtained by Walkley–Black method point out that most of the carbon present in the rice husk (50.5 wt%) and in banana stalk (35.5 wt%) should be understood as organic carbon (readily oxidizable). Organic matter was also detected by Kjeldahl method which gives the values of nitrogen (especially on the organic form) for both residues: 3.8 and 4.7 g/kg of rice husk and banana stem respectively. TG and DSC analyses support the previous results, as they can provide information about the thermal stability of the samples allowing a correlation between thermal behavior and chemical composition. According to the thermogravimetric curves, there were two main stages of mass-losses. The first and smaller one occurred below 100 °C, which was suitable for water losses and the second event occurred between 200 and 500 °C which indicates decomposition of the organic matter. At this broad peak, the main loss was between 250-350 °C, and it is because of sugar decomposition (components readily oxidizable). Above 350 °C, mass loss of the biomass may be associated with lignin decomposition. Spectroscopic characterization just provided qualitative information about the organic matter, but spectra have shown absorption bands around 1030 cm-1 which may be identified as species containing silicon. This result is expected for the rice husk and deserves further investigation to the stalk of banana, as it can bring a different perspective for this biomass residue.

Keywords: rice husk, banana stem, bioenergy, renewable feedstock

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Authors: Katherine Dropiewski, Michael Yakimov, Vadim Tokranov, Allan Minns, Pavel Murat, Serge Oktyabrsky

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InAs Quantum Dots (QDs) in a GaAs matrix is a well-documented luminescent material with high light yield, as well as thermal and ionizing radiation tolerance due to quantum confinement. These benefits can be leveraged for high-efficiency, room temperature scintillation detectors. The proposed scintillator is composed of InAs QDs acting as luminescence centers in a GaAs stopping medium, which also acts as a waveguide. This system has appealing potential properties, including high light yield (~240,000 photons/MeV) and fast capture of photoelectrons (2-5ps), orders of magnitude better than currently used inorganic scintillators, such as LYSO or BaF2. The high refractive index of the GaAs matrix (n=3.4) ensures light emitted by the QDs is waveguided, which can be collected by an integrated photodiode (PD). Scintillation structures were grown using Molecular Beam Epitaxy (MBE) and consist of thick GaAs waveguiding layers with embedded sheets of modulation p-type doped InAs QDs. An AlAs sacrificial layer is grown between the waveguide and the GaAs substrate for epitaxial lift-off to separate the scintillator film and transfer it to a low-index substrate for waveguiding measurements. One consideration when using a low-density material like GaAs (~5.32 g/cm³) as a stopping medium is the matrix thickness in the dimension of radiation collection. Therefore, luminescence properties of very thick (4-20 microns) waveguides with up to 100 QD layers were studied. The optimization of the medium included QD shape, density, doping, and AlGaAs barriers at the waveguide surfaces to prevent non-radiative recombination. To characterize the efficiency of QD luminescence, low temperature photoluminescence (PL) (77-450 K) was measured and fitted using a kinetic model. The PL intensity degrades by only 40% at RT, with an activation energy for electron escape from QDs to the barrier of ~60 meV. Attenuation within the waveguide (WG) is a limiting factor for the lateral size of a scintillation detector, so PL spectroscopy in the waveguiding configuration was studied. Spectra were measured while the laser (630 nm) excitation point was scanned away from the collecting fiber coupled to the edge of the WG. The QD ground state PL peak at 1.04 eV (1190 nm) was inhomogeneously broadened with FWHM of 28 meV (33 nm) and showed a distinct red-shift due to self-absorption in the QDs. Attenuation stabilized after traveling over 1 mm through the WG, at about 3 cm⁻¹. Finally, a scintillator sample was used to test detection and evaluate timing characteristics using 5.5 MeV alpha particles. With a 2D waveguide and a small area of integrated PD, the collected charge averaged 8.4 x10⁴ electrons, corresponding to a collection efficiency of about 7%. The scintillation response had 80 ps noise-limited time resolution and a QD decay time of 0.6 ns. The data confirms unique properties of this scintillation detector which can be potentially much faster than any currently used inorganic scintillator.

Keywords: GaAs, InAs, molecular beam epitaxy, quantum dots, III-V semiconductor

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Authors: Mayoorika Shukla, Pramila Jakhar, Tejendra Dixit, I. A. Palani, Vipul Singh

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Biosensors are analytical devices with wide range of applications in biological, chemical, environmental and clinical analysis. It comprises of bio-recognition layer which has biomolecules (enzymes, antibodies, DNA, etc.) immobilized over it for detection of analyte and transducer which converts the biological signal into the electrical signal. The performance of biosensor primarily the depends on the bio-recognition layer and therefore it has to be chosen wisely. In this regard, nanostructures of metal oxides such as ZnO, SnO2, V2O5, and TiO2, etc. have been explored extensively as bio-recognition layer. Recently, ZnO has the attracted attention of researchers due to its unique properties like high iso-electric point, biocompatibility, stability, high electron mobility and high electron binding energy, etc. Although there have been many reports on usage of ZnO as bio-recognition layer but to the authors’ knowledge, none has ever observed correlation between optical properties like defect suppression and biosensing capability of the sensor. Here, ZnO nanorods (ZNR) have been synthesized by a low cost, simple and low-temperature hydrothermal growth process, over Platinum (Pt) coated glass substrate. The ZNR have been synthesized in two steps viz. initially a seed layer was coated over substrate (Pt coated glass) followed by immersion of it into nutrient solution of Zinc nitrate and Hexamethylenetetramine (HMTA) with in situ addition of KMnO4. The addition of KMnO4 was observed to have a profound effect over the growth rate anisotropy of ZnO nanostructures. Clustered and powdery growth of ZnO was observed without addition of KMnO4, although by addition of it during the growth, uniform and crystalline ZNR were found to be grown over the substrate. Moreover, the same has resulted in suppression of defects as observed by Normalized Photoluminescence (PL) spectra since KMnO4 is a strong oxidizing agent which provides an oxygen rich growth environment. Further, to explore the correlation between defect suppression and biosensing capability of the ZNR Glucose oxidase (Gox) was immobilized over it, using physical adsorption technique followed by drop casting of nafion. Here the main objective of the work was to analyze effect of defect suppression over biosensing capability, and therefore Gox has been chosen as model enzyme, and electrochemical amperometric glucose detection was performed. The incorporation of KMnO4 during growth has resulted in variation of optical and charge transfer properties of ZNR which in turn were observed to have deep impact on biosensor figure of merits. The sensitivity of biosensor was found to increase by 12-18 times, due to variations introduced by addition of KMnO4 during growth. The amperometric detection of glucose in continuously stirred buffer solution was performed. Interestingly, defect suppression has been observed to contribute towards the improvement of biosensor performance. The detailed mechanism of growth of ZNR along with the overall influence of defect suppression on the sensing capabilities of the resulting enzymatic electrochemical biosensor and different figure of merits of the biosensor (Glass/Pt/ZNR/Gox/Nafion) will be discussed during the conference.

Keywords: biosensors, defects, KMnO4, ZnO nanorods

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Authors: Eduardo Antonio Lozano Hernandez, Nancy Ramirez Alvarez, Lorena Margarita Rios Mendoza, Jose Vinicio Macias Zamora, Felix Augusto Hernandez Guzman, Jose Luis Sanchez Osorio

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Microplastics (MPs) are one of the most numerous reported wastes found in the marine ecosystem, representing one of the greatest risks for organisms that inhabit that environment due to their bioavailability. Such is the case of bivalve mollusks, since they are capable of filtering large volumes of water, which increases the risk of contamination by microplastics through the continuous exposure to these materials. This study aims to determine, quantify and characterize microplastics found in the cultured oyster Crassostrea gigas. We also analyzed if there are spatio-temporal differences in the microplastic concentration of organisms grown in two bays having quite different human population. In addition, we wanted to have an idea of the possible impact on humans via consumption of these organisms. Commercial size organisms (>6cm length; n = 15) were collected by triplicate from eight oyster farming sites in Baja California, Mexico during winter and summer. Two sites are located in Todos Santos Bay (TSB), while the other six are located in San Quintin Bay (SQB). Site selection was based on commercial concessions for oyster farming in each bay. The organisms were chemically digested with 30% KOH (w/v) and 30% H₂O₂ (v/v) to remove the organic matter and subsequently filtered using a GF/D filter. All particles considered as possible MPs were quantified according to their physical characteristics using a stereoscopic microscope. The type of synthetic polymer was determined using a FTIR-ATR microscope and using a user as well as a commercial reference library (Nicolet iN10 Thermo Scientific, Inc.) of IR spectra of plastic polymers (with a certainty ≥70% for polymers pure; ≥50% for composite polymers). Plastic microfibers were found in all the samples analyzed. However, a low incidence of MP fragments was observed in our study (approximately 9%). The synthetic polymers identified were mainly polyester and polyacrylonitrile. In addition, polyethylene, polypropylene, polystyrene, nylon, and T. elastomer. On average, the content of microplastics in organisms were higher in TSB (0.05 ± 0.01 plastic particles (pp)/g of wet weight) than found in SQB (0.02 ± 0.004 pp/g of wet weight) in the winter period. The highest concentration of MPs found in TSB coincides with the rainy season in the region, which increases the runoff from streams and wastewater discharges to the bay, as well as the larger population pressure (> 500,000 inhabitants). Otherwise, SQB is a mainly rural location, where surface runoff from streams is minimal and in addition, does not have a wastewater discharge into the bay. During the summer, no significant differences (Manne-Whitney U test; P=0.484) were observed in the concentration of MPs found in the cultured oysters of TSB and SQB, (average: 0.01 ± 0.003 pp/g and 0.01 ± 0.002 pp/g, respectively). Finally, we concluded that the consumption of oyster does not represent a risk for humans due to the low concentrations of MPs found. The concentration of MPs is influenced by the variables such as temporality, circulations dynamics of the bay and existing demographic pressure.

Keywords: FTIR-ATR, Human risk, Microplastic, Oyster

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Authors: Dmitriy Babenko, Sergey Yegorov, Ilya Korshukov, Aidana Sultanbekova, Valentina Barkhanskaya, Tatiana Bashirova, Yerzhan Zhunusov, Yevgeniya Li, Viktoriya Parakhina, Svetlana Kolesnichenko, Yeldar Baiken, Aruzhan Pralieva, Zhibek Zhumadilova, Matthew S. Miller, Gonzalo H. Hortelano, Anar Turmuhambetova, Antonella E. Chesca, Irina Kadyrova

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Introduction: The rapidly evolving COVID-19 pandemic, along with the re-emergence of pathogens causing acute respiratory infections (ARI), has necessitated the development of novel diagnostic tools to differentiate various causes of ARI. MALDI-MS, due to its wide usage and affordability, has been proposed as a potential instrument for diagnosing SARS-CoV-2 versus non-SARS-CoV-2 ARI. The aim of this study was to investigate the potential of MALDI-MS in conjunction with a machine learning model to accurately distinguish between symptomatic infections caused by SARS-CoV-2 and non-SARS-CoV-2 during both the early and later phases of the pandemic. Furthermore, this study aimed to analyze mass spectrometry (MS) data obtained from nasal swabs of healthy individuals. Methods: We gathered mass spectra from 252 samples, comprising 108 SARS-CoV-2-positive samples obtained in 2020 (Covid 2020), 7 SARS-CoV- 2-positive samples obtained in 2023 (Covid 2023), 71 samples from symptomatic individuals without SARS-CoV-2 (Control non-Covid ARVI), and 66 samples from healthy individuals (Control healthy). All the samples were subjected to RT-PCR testing. For data analysis, we employed the caret R package to train and test seven machine-learning algorithms: C5.0, KNN, NB, RF, SVM-L, SVM-R, and XGBoost. We conducted a training process using a five-fold (outer) nested repeated (five times) ten-fold (inner) cross-validation with a randomized stratified splitting approach. Results: In this study, we utilized the Covid 2020 dataset as a case group and the non-Covid ARVI dataset as a control group to train and test various machine learning (ML) models. Among these models, XGBoost and SVM-R demonstrated the highest performance, with accuracy values of 0.97 [0.93, 0.97] and 0.95 [0.95; 0.97], specificity values of 0.86 [0.71; 0.93] and 0.86 [0.79; 0.87], and sensitivity values of 0.984 [0.984; 1.000] and 1.000 [0.968; 1.000], respectively. When examining the Covid 2023 dataset, the Naive Bayes model achieved the highest classification accuracy of 43%, while XGBoost and SVM-R achieved accuracies of 14%. For the healthy control dataset, the accuracy of the models ranged from 0.27 [0.24; 0.32] for k-nearest neighbors to 0.44 [0.41; 0.45] for the Support Vector Machine with a radial basis function kernel. Conclusion: Therefore, ML models trained on MALDI MS of nasopharyngeal swabs obtained from patients with Covid during the initial phase of the pandemic, as well as symptomatic non-Covid individuals, showed excellent classification performance, which aligns with the results of previous studies. However, when applied to swabs from healthy individuals and a limited sample of patients with Covid in the late phase of the pandemic, ML models exhibited lower classification accuracy.

Keywords: SARS-CoV-2, MALDI-TOF MS, ML models, nasopharyngeal swabs, classification

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Authors: Mercedes Bertotto, Marcelo Bello, Hector Goicoechea, Veronica Fusca

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The National Service of Agri-Food Health and Quality (SENASA), controls honey to detect contamination by synthetic or natural chemical substances and establishes and controls the traceability of the product. The utility of near-infrared spectroscopy for the detection of adulteration of honey with high fructose corn syrup (HFCS) was investigated. First of all, a mixture of different authentic artisanal Argentinian honey was prepared to cover as much heterogeneity as possible. Then, mixtures were prepared by adding different concentrations of high fructose corn syrup (HFCS) to samples of the honey pool. 237 samples were used, 108 of them were authentic honey and 129 samples corresponded to honey adulterated with HFCS between 1 and 10%. They were stored unrefrigerated from time of production until scanning and were not filtered after receipt in the laboratory. Immediately prior to spectral collection, honey was incubated at 40°C overnight to dissolve any crystalline material, manually stirred to achieve homogeneity and adjusted to a standard solids content (70° Brix) with distilled water. Adulterant solutions were also adjusted to 70° Brix. Samples were measured by NIR spectroscopy in the range of 650 to 7000 cm⁻¹. The technique of specular reflectance was used, with a lens aperture range of 150 mm. Pretreatment of the spectra was performed by Standard Normal Variate (SNV). The ant colony optimization genetic algorithm sample selection (ACOGASS) graphical interface was used, using MATLAB version 5.3, to select the variables with the greatest discriminating power. The data set was divided into a validation set and a calibration set, using the Kennard-Stone (KS) algorithm. A combined method of Potential Functions (PF) was chosen together with Partial Least Square Linear Discriminant Analysis (PLS-DA). Different estimators of the predictive capacity of the model were compared, which were obtained using a decreasing number of groups, which implies more demanding validation conditions. The optimal number of latent variables was selected as the number associated with the minimum error and the smallest number of unassigned samples. Once the optimal number of latent variables was defined, we proceeded to apply the model to the training samples. With the calibrated model for the training samples, we proceeded to study the validation samples. The calibrated model that combines the potential function methods and PLSDA can be considered reliable and stable since its performance in future samples is expected to be comparable to that achieved for the training samples. By use of Potential Functions (PF) and Partial Least Square Linear Discriminant Analysis (PLS-DA) classification, authentic honey and honey adulterated with HFCS could be identified with a correct classification rate of 97.9%. The results showed that NIR in combination with the PT and PLS-DS methods can be a simple, fast and low-cost technique for the detection of HFCS in honey with high sensitivity and power of discrimination.

Keywords: adulteration, multivariate analysis, potential functions, regression

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Authors: Richele P. Severino, Maria M. F. Alchaar, Lorena R. F. De Sousa, Patrik S. Vital, Ana G. Silva, Rosy I. M. A. Ribeiro

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Recognized as a global biodiversity hotspot, the Cerrado (Brazil) presents an extreme abundance of endemic species and it is considered to be one of the biologically richest tropical savanna regions in the world. Erythroxylum genus is found in Cerrado and chemically is characterized by the presence of tropane alkaloids, among them cocaine, a natural alkaloid produced by Erythroxylum coca Lam., which was used as a local anesthetic in small surgeries. However, cocaine gained notoriety due to its psychoactive activity in the Central Nervous System (CNS), becoming one of the major problems of public health today. Some species of Erythroxylum are referred to in the literature as having pharmacological potential, which provide alkaloids, terpenoids, and flavonoids. E. vacciniifolium Mart., commonly known as 'catuaba', is used as a central nervous system stimulant and has aphrodisiac properties and E. pelleterianum A. St.-Hil. in the treatment of stomach pains. Already E. myrsinites Mart. and E. suberosum A. St.-Hil. are used in the tannery industry. Species of Erythroxylum are also used in folk medicine for various diseases, against diabetes, antiviral, fungicidal, cytotoxicity, among others. The Cerrado is recognized as the richer savannah in the world in biodiversity but little explored from the chemical view. In our on-going study of the chemistry of Erythroxylum genus, we have investigated four specimens collected in central Cerrado of Brazil: E. campestre (EC), E. deciduum (ED), E. suberosum (ES) and E. tortuosum (ET). The cytotoxic activity of extracts was evaluated using HeLa cells, in vitro assays. The chemical investigation was performed preparing the extracts using n-hexane (H), dichloromethane (D), ethyl acetate (E) and methanol (M). The cells were treated with increasing concentrations of extracts (50, 75 and 100 μg/mL) diluted in DMSO (1%) and DMEM (0.5% FBS and 1% P/S). The IC₅₀ values were determined measured spectrophotometrically at 570 nm, after incubation of HeLa cell line for 48 hours using the MTT (SIGMA M5655), and calculated by nonlinear regression analysis using GraphPad Prism software. All the assays were done in triplicate and repeated at least two times. The cytotoxic assays showed some promising results with IC₅₀ values less than 100 μg/mL (ETD = 38.5 μg/mL; ETM = 92.3 μg/mL; ESM = 67.8 μg/mL; ECD = 24.0 μg/mL; ECM = 32.9; EDA = 44.2 μg/mL). The chemical profile study of ethyl acetate (E) and methanolic (M) extracts of E. tortuosum leaves was performed by LC-MS, and the structures of the compounds were determined by analysis of ¹H, HSQC and HMBC spectra, and confirmed by comparison with the literature data. The investigation led to six substances: α-amyrin, β-amyrin, campesterol, stigmastan-3,5-diene, β-sitosterol and 7,4’-di-O-methylquercetin-3-O-β-rutinoside, with flavonoid the major compound of extracts. By alkaline extraction of the methanolic extract, it was possible to identify three alkaloids: tropacocaine, cocaine and 6-methoxy-8-methyl-8-azabicyclo[3.2.1]octan-3-ol. The results obtained are important for the chemical knowledge of the Cerrado biodiversity and brought a contribution to the chemistry of Erythroxylum genus.

Keywords: cytotoxicity, Erythroxylum, chemical profile, secondary metabolites

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Authors: K. J. Sannapapamma, H. Malligawad Lokanath, Sakeena Naikwadi

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Eco-friendly textiles are gaining importance among the consumers and textile manufacturers in the healthcare sector due to increased environmental pollution which leads to several health and environmental hazards. Hence, the research was designed to cultivate and develop the organic cotton knit, to prepare and characterize the Vetiver oil microcapsules for textile finishing and to access the wash durability of finished knits. The cotton SAHANA variety grown under organic production systems was processed and spun into 30 single yarn dyed with four natural colorants (Arecanut slurry, Eucalyptus leaves, Pomegranate rind and Indigo) and eco dyed yarn was further used for development of single jersy knitted fabric. Vetiveria zizanioides is an aromatic grass which is being traditionally used in medicine and perfumery. Vetiver essential oil was used for preparation of microcapsules by interfacial polymerization technique subjected to Gas Chromatography Mass Spectrometry (GCMS), Fourier Transform Infrared Spectroscopy (FTIR), Thermo Gravimetric Analyzer (TGA) and Scanning Electron Microscope (SEM) for characterization of microcapsules. The knitted fabric was finished with vetiver oil microcapsules by exhaust and pad dry cure methods. The finished organic knit was assessed for laundering on antimicrobial efficiency and aroma intensity. GCMS spectral analysis showed that, diethyl phthalate (28%) was the major compound found in vetiver oil followed by isoaromadendrene epoxide (7.72%), beta-vetivenene (6.92%), solavetivone (5.58%), aromadenderene, azulene and khusimol. Bioassay explained that, the vetiver oil and diluted vetiver oil possessed greater zone of inhibition against S. aureus and E. coli than the coconut oil. FTRI spectra of vetiver oil and microcapsules possessed similar peaks viz., C-H, C=C & C꞊O stretching and additionally oil microcapsules possessed the peak of 3331.24 cm^-1 at 91.14 transmittance was attributed to N-H stretches. TGA of oil microcapsules revealed that, there was a minimum weight loss (5.835%) recorded at 467.09°C compared to vetiver oil i.e., -3.026% at the temperature of 396.24°C. The shape of the microcapsules was regular and round, some were spherical in shape and few were rounded by small aggregates. Irrespective of methods of application, organic cotton knits finished with microcapsules by pad dry cure method showed maximum zone of inhibition compared to knits finished by exhaust method against S. aureus and E. coli. The antimicrobial activity of the finished samples was subjected to multiple washing which indicated that knits finished with pad dry cure method showed a zone of inhibition even after 20^th wash and better aroma retention compared to knits finished with the exhaust method of application. Further, the group of respondents rated that the 5^th washed samples had the greater aroma intensity in both the methods than the other samples. Thus, the vetiver microencapsulated organic cotton knits are free from hazardous chemicals and have multi-functional properties that can be suitable for medical and healthcare textiles.

Keywords: exhaust and pad dry cure finishing, interfacial polymerization, organic cotton knits, vetiver oil microcapsules

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Authors: Nazila Dehbari, Javad Tavakoli, Yakani Kambu, Youhong Tang

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Superabsorbent hydrogels (SAP), as an enviro-sensitive material have been widely used for industrial and biomedical applications due to their unique structure and capabilities. Poor mechanical properties of SAPs - which is extremely related to their large volume change – count as a great weakness in adopting for high-tech applications. Therefore, improving SAPs’ mechanical properties via toughening methods by mixing different types of cross-linked polymer or introducing energy-dissipating mechanisms is highly focused. In this work, in order to change the intrinsic brittle character of commercialized Poly Acrylic Acid (here as SAP) to be semi-ductile, a commercial available highly branched tree-like dendritic polymers with numerous –OH end groups known as hyper-branched polymer (HB) has been added to PAA-SAP system in a single step, cost effective and environment friendly solvent casting method. Samples were characterized by FTIR, SEM and TEM and their physico-chemical characterization including swelling capabilities, hydraulic permeability, surface tension and thermal properties had been performed. Toughness energy, stiffness, elongation at breaking point, viscoelastic properties and samples extensibility were mechanical properties that had been performed and characterized as a function of samples lateral cracks’ length in different HB concentration. Addition of HB to PAA-SAP significantly improved mechanical and surface properties. Increasing equilibrium swelling ratio by about 25% had been experienced by the SAP-HB samples in comparison with SAPs; however, samples swelling kinetics remained without changes as initial rate of water uptake and equilibrium time haven’t been subjected to any changes. Thermal stability analysis showed that HB is participating in hybrid network formation while improving mechanical properties. Samples characterization by TEM showed that, the aggregated HB polymer binders into nano-spheres with diameter in range of 10–200 nm. So well dispersion in the SAP matrix occurred as it was predictable due to the hydrophilic character of the numerous hydroxyl groups at the end of HB which enhance the compatibility of HB with PAA-SAP. As the profused -OH groups in HB could react with -COOH groups in the PAA-SAP during the curing process, the formation of a 2D structure in the SAP-HB could be attributed to the strong interfacial adhesion between HB and the PAA-SAP matrix which hinders the activity of PAA chains (SEM analysis). FTIR spectra introduced new peaks at 1041 and 1121 cm-1 that attributed to the C–O(–OH) stretching hydroxyl and O–C stretching ester groups of HB polymer binder indicating the incorporation of HB polymer into the SAP structure. SAP-HB polymer has significant effects on the final mechanical properties. The brittleness of PAA hydrogels are decreased by introducing HB as the fracture energies of hydrogels increased from 8.67 to 26.67. PAA-HBs’ stretch ability enhanced about 10 folds while reduced as a function of different notches depth.

Keywords: superabsorbent polymer, toughening, viscoelastic properties, hydrogel network

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Authors: Dianelys Vega, Carlos Magluta, Ney Roitman

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The simulation of loads induced by walking people in civil engineering structures is still challenging It has been the focus of considerable research worldwide in the recent decades due to increasing number of reported vibration problems in pedestrian structures. One of the most important key in the designing of slender structures is the Human-Structure Interaction (HSI). How moving people interact with structures and the effect it has on their dynamic responses is still not well understood. To rely on calibrated pedestrian models that accurately estimate the structural response becomes extremely important. However, because of the complexity of the pedestrian mechanisms, there are still some gaps in knowledge and more reliable models need to be investigated. On this topic several authors have proposed biodynamic models to represent the pedestrian, whether these models provide a consistent approximation to physical reality still needs to be studied. Therefore, this work comes to contribute to a better understanding of this phenomenon bringing an experimental validation of a pedestrian walking model and a Human-Structure Interaction model. In this study, a bi-dimensional bipedal walking model was used to represent the pedestrians along with an interaction model which was applied to a prototype footbridge. Numerical models were implemented in MATLAB. In parallel, experimental tests were conducted in the Structures Laboratory of COPPE (LabEst), at Federal University of Rio de Janeiro. Different test subjects were asked to walk at different walking speeds over instrumented force platforms to measure the walking force and an accelerometer was placed at the waist of each subject to measure the acceleration of the center of mass at the same time. By fitting the step force and the center of mass acceleration through successive numerical simulations, the model parameters are estimated. In addition, experimental data of a walking pedestrian on a flexible structure was used to validate the interaction model presented, through the comparison of the measured and simulated structural response at mid span. It was found that the pedestrian model was able to adequately reproduce the ground reaction force and the center of mass acceleration for normal and slow walking speeds, being less efficient for faster speeds. Numerical simulations showed that biomechanical parameters such as leg stiffness and damping affect the ground reaction force, and the higher the walking speed the greater the leg length of the model. Besides, the interaction model was also capable to estimate with good approximation the structural response, that remained in the same order of magnitude as the measured response. Some differences in frequency spectra were observed, which are presumed to be due to the perfectly periodic loading representation, neglecting intra-subject variabilities. In conclusion, this work showed that the bipedal walking model could be used to represent walking pedestrians since it was efficient to reproduce the center of mass movement and ground reaction forces produced by humans. Furthermore, although more experimental validations are required, the interaction model also seems to be a useful framework to estimate the dynamic response of structures under loads induced by walking pedestrians.

Keywords: biodynamic models, bipedal walking models, human induced loads, human structure interaction

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Authors: Gianmarco Taveri, Ivo Dlouhy

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Geopolymers are well-suited materials to abate CO2 emission coming from the Portland cement production, and then replace them, in the near future, in building and other applications. The cost of production of geopolymers may be seen the only weakness, but the use of wastes as raw materials could provide a valid solution to this problem, as demonstrated by the successful incorporation of fly-ash, a by-product of thermal power plants, and waste glasses. Recycled glass in waste-derived geopolymers was lately employed as a further silica source. In this work we present, for the first time, the introduction of recycled borosilicate glass (BSG). BSG is actually a waste glass, since it derives from dismantled pharmaceutical vials and cannot be reused in the manufacturing of the original articles. Owing to the specific chemical composition (BSG is an ‘alumino-boro-silicate’), it was conceived to provide the key components of zeolitic networks, such as amorphous silica and alumina, as well as boria (B2O3), which may replace Al2O3 and contribute to the polycondensation process. The solid–state MAS NMR spectroscopy was used to assess the extent of boron oxide incorporation in the structure of geopolymers, and to define the degree of networking. FTIR spectroscopy was utilized to define the degree of polymerization and to detect boron bond vibration into the structure. Mechanical performance was tested by means of 3 point bending (flexural strength), chevron notch test (fracture toughness), compression test (compressive strength), micro-indentation test (Vicker’s hardness). Spectroscopy (SEM and Confocal spectroscopy) was performed on the specimens conducted to failure. FTIR showed a characteristic absorption band attributed to the stretching modes of tetrahedral boron ions, whose tetrahedral configuration is compatible to the reaction product of geopolymerization. 27Al NMR and 29Si NMR spectra were instrumental in understanding the extent of the reaction. 11B NMR spectroscopies evidenced a change of the trigonal boron (BO3) inside the BSG in favor of a quasi-total tetrahedral boron configuration (BO4). Thanks to these results, it was inferred that boron is part of the geopolymeric structure, replacing the Si in the network, similarly to the aluminum, and therefore improving the quality of the microstructure, in favor of a more cross-linked network. As expected, the material gained as much as 25% in compressive strength (45 MPa) compared to the literature, whereas no improvements were detected in flexural strength (~ 5 MPa) and superficial hardness (~ 78 HV). The material also exhibited a low fracture toughness (0.35 MPa*m1/2), with a tangible brittleness. SEM micrographies corroborated this behavior, showing a ragged surface, along with several cracks, due to the high presence of porosity and impurities, acting as preferential points for crack initiation. The 3D pattern of the surface fracture, following the confocal spectroscopy, evidenced an irregular crack propagation, whose proclivity was mainly, but not always, to follow the porosity. Hence, the crack initiation and propagation are largely unpredictable.

Keywords: borosilicate glass, characterization, fly-ash, geopolymerization

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Authors: Gheorghiţa Mitran, Adriana Urdă, Mihaela Florea, Octavian Dumitru Pavel, Florentina Neaţu

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Oxidative dehydrogenation and hydrogenation reactions of L-malic acid are interesting ways for its transformation into valuable products, including oxaloacetic, pyruvic and malonic acids but also 1,4-butanediol and 1,2,4-butanetriol. Keto acids have a range of applicationsin many chemical syntheses as pharmaceuticals, food additives and cosmetics. 3-Hydroxybutyrolactone and 1,2,4-butanetriol are used for the synthesis of chiral pharmaceuticals and other fine chemicals, while 1,4-butanediol can be used for organic syntheses, such as polybutylene succinate (PBS), polybutylene terephthalate (PBT), and for production of tetrahydrofuran (THF). L-malic acid is a non-toxic and natural organic acid present in fruits, and it is the main component of wine alongside tartaric acid representing about 90% of the wine total acidity. Iron oxides dopped with cobalt (CoxFe3-xO4; x= 0; 0.05; 0.1; 0.15) were studied as catalysts in these reactions. There is no mention in the literature of non-noble transition metal catalysts for these reactions. The method used for catalysts preparation was coprecipitation, whileBET XRD, XPS, FTIR and UV-VIS spectroscopy were used for the physicochemical properties evaluation.TheXRD patterns revealed the presence of α-Fe2O3 rhombohedral hematite structure, with cobalt atoms well dispersed and embedded in this structure. The studied samples are highly crystalline, with a crystallite size ranged from 58 to 65 nm. The optical absorption properties were investigated using UV-Vis spectroscopy, emphasizing the presence of bands that correspond with the reported hematite nanoparticle. Likewise, the presence of bands corresponding to lattice vibration of hexagonal hematite structurehas been evidenced in DRIFT spectra. Oxidative dehydrogenation of malic acid was studied using as solvents for malic acid ethanol or water(2, 5 and 10% malic acid in 5 mL solvent)at room temperature, while the hydrogenation reaction was evaluated in water as solvent (5%), in the presence of 1% catalyst. The oxidation of malic acid into oxaloacetic acid is the first step, after that, oxaloacetic acid is rapidly decarboxylated to malonic acid or pyruvic acid, depending on the active site. The concentration of malic acid in solution, it, in turn, has an influence on conversionthis decreases when the concentration of malic acid in the solution is high. The spent catalysts after the oxidative dehydrogenation of malic acid in ethanol were characterized by DRIFT spectroscopy and the presence of oxaloacetic, pyruvic and malonicacids, along with unreacted malic acidwere observed on the surface. The increase of the ratio of Co/Fe on the surface has an influence on the malic acid conversion and on the pyruvic acid yield, while the yield of malonic acid is influenced by the percentage of iron on the surface (determined from XPS). Oxaloacetic acid yield reaches a maximumat one hour of reaction, being higher when ethanol is used as a solvent, after which it suddenly decreases. The hydrogenation of malic acid occurs by consecutive reactions with the production of 3-hydroxy-butyrolactone, 1,2,4-butanetriol and 1,4-butanediol. Malic acid conversion increases with cobalt loading increasing up to Co/Fe ratio of 0.1, after which it has a slight decrease, while the yield in 1,4-butanediol is directly proportional to the cobalt content.

Keywords: malic acid, oxidative dehydrogenation, hydrogenation, oxaloacetic acid

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Authors: Ananya Barui, Provas Banerjee, Jyotirmoy Chatterjee

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Application of optical technology in medicine and biology has a long track-record. In this endeavor, OCT is able to attract both engineers and biologists to work together in the field of photonics for establishing a striking non-invasive imaging technology. In contrast to other in vivo imaging modalities like Raman imaging, confocal imaging, two-photon microscopy etc. which can perform in vivo imaging upto 100-200 micron depth due to limitation in numerical aperture or scattering, however, OCT can achieve high-resolution imaging upto few millimeters of tissue structures depending on their refractive index in different anatomical location. This tomographic system depends on interference of two light waves in an interferometer to produce a depth profile of specimen. In wound healing, frequent collection of biopsies for follow-up of repair process could be avoided by such imaging technique. Real time skin OCT (the optical biopsy) has efficacy in deeper and faster illumination of cutaneou tissue to acquire high resolution cross sectional images of their internal micro-structure. Swept Source-OCT (SS-OCT), a novel imaging technique, can generate high-speed depth profile (~ 2 mm) of wound at a sweeping rate of laser with micron level resolution and optimum coherent length of 5-6 mm. Normally multi-layered skin tissue depicts different optical properties along with variation in thickness, refractive index and composition (i.e. keratine layer, water, fat etc.) according to their anatomical location. For instance, stratum corneum, the upper-most and relatively dehydrated layer of epidermis reflects more light and produces more lucid and a sharp demarcation line with rest of the hydrated epidermal region. During wound healing or regeneration, optical properties of cutaneous tissue continuously altered with maturation of wound bed. More mature and less hydrated tissue component reflects more light and becomes visible as a brighter area in comparison to immature region which content higher amount water or fat that depicts as a darker area in OCT image. Non-healing wound possess prolonged inflammation and inhibits nascent proliferative stage. Accumulation of necrotic tissues also prevents the repair of non-healing wounds. Due to high resolution and potentiality to reflect the compositional aspects of tissues in terms of their optical properties, this tomographic method may facilitate in differentiating non-healing and acute wounds in addition to clinical observations. Non-invasive OCT offers better insight regarding specific biological status of tissue in health and pathological conditions, OCT images could be associated with histo-pathological ‘gold standard’. This correlated SS-OCT and microscopic evaluation of the wound edges can provide information regarding progressive healing and maturation of the epithelial components. In the context of searching analogy between two different imaging modalities, their relative performances in imaging of healing bed were estimated for probing an alternative approach. Present study validated utility of SS-OCT in revealing micro-anatomic structure in the healing bed with newer information. Exploring precise correspondence of OCT images features with histo-chemical findings related to epithelial integrity of the regenerated tissue could have great implication. It could establish the ‘optical biopsy’ as a potent non-invasive diagnostic tool for cutaneous pathology.

Keywords: histo-pathology, non invasive imaging, OCT, wound healing

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Authors: Ife Elegbeleye, Nnditshedzeni Eric, Regina Maphanga, Femi Elegbeleye, Femi Agunbiade

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The global potential of other renewable energy sources such as wind, hydroelectric, bio-mass, and geothermal is estimated to be approximately 13 %, with hydroelectricity constituting a larger percentage. Sunlight provides by far the largest of all carbon-neutral energy sources. More energy from the sunlight strikes the Earth in one hour (4.3 × 1020 J) than all the energy consumed on the planet in a year (4.1 × 1020 J), hence, solar energy remains the most abundant clean, renewable energy resources for mankind. Photovoltaic (PV) devices such as silicon solar cells, dye sensitized solar cells are utilized for harnessing solar energy. Polyene-diphenylaniline organic molecules are important sets of molecules that has stirred many research interest as photosensitizers in TiO₂ semiconductor-based dye sensitized solar cells (DSSCs). The advantages of organic dye molecule over metal-based complexes are higher extinction coefficient, moderate cost, good environmental compatibility, and electrochemical properties. The polyene-diphenylaniline organic dyes with basic configuration of donor-π-acceptor are affordable, easy to synthesize and possess chemical structures that can easily be modified to optimize their photocatalytic and spectral properties. The enormous interest in polyene-diphenylaniline dyes as photosensitizers is due to their fascinating spectral properties which include visible light to near infra-red-light absorption. In this work, density functional theory approach via GPAW software, Avogadro and ASE were employed to study the effect of methoxy functionalized group on the spectral properties of polyene-diphenylaniline dyes and their photons absorbing characteristics in the visible region to near infrared region of the solar spectrum. Our results showed that the two-phenyl based complexes D5 and D7 exhibits maximum absorption peaks at 750 nm and 850 nm, while D9 and D11 with methoxy group shows maximum absorption peak at 800 nm and 900 nm respectively. The highest absorption wavelength is notable for D9 and D11 containing additional polyene and methoxy groups. Also, D9 and D11 chromophores with the methoxy group shows lower energy gap of 0.98 and 0.85 respectively than the corresponding D5 and D7 dyes complexes with energy gap of 1.32 and 1.08. The analysis of their electron injection kinetics ∆Ginject into the band gap of TiO₂ shows that D9 and D11 with the methoxy group has higher electron injection kinetics of -2.070 and -2.030 than the corresponding polyene-diphenylaniline complexes without the addition of polyene group with ∆Ginject values of -2.820 and -2.130 respectively. Our findings suggest that the addition of functionalized group as an extension of the organic complexes results in higher light harvesting efficiencies and bathochromic shift of the absorption spectra to higher wavelength which suggest higher current densities and open circuit voltage in DSSCs. The study suggests that the photocatalytic properties of organic chromophores/complexes with donor-π-acceptor configuration can be enhanced by the addition of functionalized groups.

Keywords: renewable energy resource, solar energy, dye sensitized solar cells, polyene-diphenylaniline organic chromophores

Procedia PDF Downloads 111

Authors: Jin Yue

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Fresh produces especially fruits, vegetables, meats and aquatic products have limited shelf life and are highly susceptible to deterioration. Essential oils (EOs) extracted from plants have excellent antioxidant and broad-spectrum antibacterial activities, and they can play as natural food preservatives. But EOs are volatile, water insoluble, pungent, and easily decomposing under light and heat. Many approaches have been developed to improve the solubility and stability of EOs such as polymeric film, coating, nanoparticles, nano-emulsions and nanofibers. Construction of active packaging film which can incorporate EOs with high loading efficiency and controlled release of EOs has received great attention. It is still difficult to achieve accurate release of antibacterial compounds at specific target locations in active packaging. In this research, a relative humidity-responsive packaging material was designed, employing the electrospinning technique to fabricate a nanofibrous film loaded with a 4-terpineol/β-cyclodextrin inclusion complexes (4-TA/β-CD ICs). Functioning as an innovative food packaging material, the film demonstrated commendable attributes including pleasing appearance, thermal stability, mechanical properties, and effective barrier properties. The incorporation of inclusion complexes greatly enhanced the antioxidant and antibacterial activity of the film, particularly against Shewanella putrefaciens, with an inhibitory efficiency of up to 65%. Crucially, the film realized controlled release of 4-TA under 98% high relative humidity conditions by inducing the plasticization of polymers caused by water molecules, swelling of polymer chains, and destruction of hydrogen bonds within the cyclodextrin inclusion complex. This film with a long-term antimicrobial effect successfully extended the shelf life of Litopenaeus vannamei shrimp to 7 days at 4 °C. To further improve the loading efficiency and long-acting release of EOs, we synthesized the γ-cyclodextrin-metal organic frameworks (γ-CD-MOFs), and then efficiently anchored γ-CD-MOFs on chitosan-cellulose (CS-CEL) composite film by in situ growth method for controlled releasing of carvacrol (CAR). We found that the growth efficiency of γ-CD-MOFs was the highest when the concentration of CEL dispersion was 5%. The anchoring of γ-CD-MOFs on CS-CEL film significantly improved the surface area of CS-CEL film from 1.0294 m2/g to 43.3458 m2/g. The molecular docking and 1H NMR spectra indicated that γ-CD-MOF has better complexing and stabilizing ability for CAR molecules than γ-CD. In addition, the release of CAR reached 99.71±0.22% on the 10th day, while under 22% RH, the release pattern of CAR was a plateau with 14.71 ± 4.46%. The inhibition rate of this film against E. coli, S. aureus and B. cinerea was more than 99%, and extended the shelf life of strawberries to 7 days. By incorporating the merits of natural biopolymers and MOFs, this active packaging offers great potential as a substitute for traditional packaging materials.

Keywords: active packaging, antibacterial activity, controlled release, essential oils, food quality control

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Authors: Md. Samsuddin Ansari, Ashish Arora

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Every year 10 million people fall ill with one of the oldest diseases known as tuberculosis, caused by Mycobacterium tuberculosis. The success of M. tuberculosis as a pathogen is because of its ability to persist in host tissues. Multidrug resistance (MDR) mycobacteria cases increase every day, which is associated with efflux pumps controlled at the level of transcription. The transcription regulators of MDR transporters in bacteria belong to one of the following four regulatory protein families: AraC, MarR, MerR, and TetR. Phenolic acid decarboxylase repressor (PadR), like a family of transcription regulators, is closely related to the MarR family. Phenolic acid decarboxylase repressor (PadR) was first identified as a transcription factor involved in the regulation of phenolic acid stress response in various microorganisms (including Mycobacterium tuberculosis H37Rv). Recently research has shown that the PadR family transcription factors are global, multifunction transcription regulators. Rv0047c is a PadR subfamily-1 protein. We are exploring the biophysical and structural characterization of Rv0047c. The Rv0047 gene was amplified by PCR using the primers containing EcoRI and HindIII restriction enzyme sites cloned in pET-NH6 vector and overexpressed in DH5α and BL21 (λDE3) cells of E. coli following purification with Ni2+-NTA column and size exclusion chromatography. We did DSC to know the thermal stability; the Tm (transition temperature) of protein is 55.29ºC, and ΔH (enthalpy change) of 6.92 kcal/mol. Circular dichroism to know the secondary structure and conformation and fluorescence spectroscopy for tertiary structure study of protein. To understand the effect of pH on the structure, function, and stability of Rv0047c we employed spectroscopy techniques such as circular dichroism, fluorescence, and absorbance measurements in a wide range of pH (from pH-2.0 to pH-12). At low and high pH, it shows drastic changes in the secondary and tertiary structure of the protein. EMSA studies showed the specific binding of Rv0047c with its own 30-bp promoter region. To determine the effect of complex formation on the secondary structure of Rv0047c, we examined the CD spectra of the complex of Rv0047c with promoter DNA of rv0047. The functional role of Rv0047c was characterized by over-expressing the Rv0047c gene under the control of hsp60 promoter in Mycobacterium tuberculosis H37Rv. We have predicted the three-dimensional structure of Rv0047c using the Swiss Model and Modeller, with validity checked by the Ramachandra plot. We did molecular docking of Rv0047c with dnaA, through PatchDock following refinement through FireDock. Through this, it is possible to easily identify the binding hot-stop of the receptor molecule with that of the ligand, the nature of the interface itself, and the conformational change undergone by the protein pattern. We are using X-crystallography to unravel the structure of Rv0047c. Overall the studies show that Rv0047c may have transcription regulation along with providing an insight into the activity of Rv0047c in the pH range of subcellular environment and helps to understand the protein-protein interaction, a novel target to kill dormant bacteria and potential strategy for tuberculosis control.

Keywords: mycobacterium tuberculosis, phenolic acid decarboxylase repressor, Rv0047c, Circular dichroism, fluorescence spectroscopy, docking, protein-protein interaction

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Authors: Desmond Appiah, Fan Zhang, Shouqi Yuan, Wei Xueyuan, Stephen N. Asomani

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The side channel pump has distinctive hydraulic performance characteristics over other vane pumps because of its generation of high pressure heads in only one impeller revolution. Hence, there is soaring utilization and application in the fields of petrochemical, food processing fields, automotive and aerospace fuel pumping where high heads are required at low flows. The side channel pump is characterized by unstable flow because after fluid flows into the impeller passage, it moves into the side channel and comes back to the impeller again and then moves to the next circulation. Consequently, the flow leaves the side channel pump following a helical path. However, the pressure fluctuation exhibited in the flow greatly contributes to the unwanted noise and vibration which is associated with the flow. In this paper, a side channel pump prototype was examined thoroughly through numerical calculations based on SST k-ω turbulence model to ascertain the pressure fluctuation behavior. The pressure fluctuation intensity of the 3D unstable flow dynamics were carefully investigated under different working conditions 0.8QBEP, 1.0 QBEP and 1.2QBEP. The results showed that the pressure fluctuation distribution around the pressure side of the blade is greater than the suction side at the impeller and side channel interface (z=0) for all three operating conditions. Part-load condition 0.8QBEP recorded the highest pressure fluctuation distribution because of the high circulation velocity thus causing an intense exchanged flow between the impeller and side channel. Time and frequency domains spectra of the pressure fluctuation patterns in the impeller and the side channel were also analyzed under the best efficiency point value, QBEP using the solution from the numerical calculations. It was observed from the time-domain analysis that the pressure fluctuation characteristics in the impeller flow passage increased steadily until the flow reached the interrupter which separates low-pressure at the inflow from high pressure at the outflow. The pressure fluctuation amplitudes in the frequency domain spectrum at the different monitoring points depicted a gentle decreasing trend of the pressure amplitudes which was common among the operating conditions. The frequency domain also revealed that the main excitation frequencies occurred at 600Hz, 1200Hz, and 1800Hz and continued in the integers of the rotating shaft frequency. Also, the mass flow exchange plots indicated that the side channel pump is characterized with many vortex flows. Operating conditions 0.8QBEP, 1.0 QBEP depicted less and similar vortex flow while 1.2Q recorded many vortex flows around the inflow, middle and outflow regions. The results of the numerical calculations were finally verified experimentally. The performance characteristics curves from the simulated results showed that 0.8QBEP working condition recorded a head increase of 43.03% and efficiency decrease of 6.73% compared to 1.0QBEP. It can be concluded that for industrial applications where the high heads are mostly required, the side channel pump can be designed to operate at part-load conditions. This paper can serve as a source of information in order to optimize a reliable performance and widen the applications of the side channel pumps.

Keywords: exchanged flow, pressure fluctuation, numerical simulation, side channel pump

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Authors: Samar Saadeldin Abdelmotalab Omer, Ikram Mohamed Eltayeb Elsiddig, Saad Mohammed Hussein Ayoub

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A variety of herbal medicinal plants are known to confer beneficial effects in regards to modification of cardiovascular ri’=sk factors. The anti-hypercholesterolaemic and antioxidant activities of the crude ethanolic extracts of Citrus reticulate fruit peel, Zingiber officinale rhizome and Sesamum indicum seed extracts have been demonstrated. These plants are assumed to possess biologically active principles, which impart their pharmacologic activities. GC-MS analysis of the ethanolic extracts was carried out to identify the active principles and their percentages of occurrence in the analytes. Analysis of the extracts was carried out using (GS-MS QP) type Schimadzu 2010 equipped with a capillary column RTX-50 (restec), (length 30mm, diameter 0.25mm, and thickness 0.25mm). Helium was used as a carrier gas, the temperature was programmed at 200°C for 5 minutes at a rate of 15ml/minute, and the extracts were injected using split injection mode. The identification of different components was achieved from their Mass Spectra and Retention time, compared with those in the NIST library. The results revealed the presence of 80 compounds in Sudanese locally grown C. reticulata fruit peel extract, most of which were monoterpenoid compounds including Limonene (3.03%), Alpha & Gamma - terpinenes (2.61%), Linalool (1.38%), Citral (1.72%) which are known to have profound antioxidant effects. The Sesquiterpenoids Humulene (0.26%) and Caryophyllene (1.97%) were also identified, the latter known to have profound anti-anxiety and anti-depressant activity in addition to the beneficiary effects in lipid regulation. The analysis of the locally grown S. indicum oily and water soluble portions of seed extract revealed the presence of a total of 64 compounds with considerably high percentage of the mono-unsaturated fatty acid ester methyl oleate (66.99%) in addition to methyl stearate (9.35%) and palmitate (15.71%) of oil portion, whereas, plant sterols including Gamma-sitosterol (13.5%), fucosterol (2.11%) and stigmasterol (1.95%) in addition to gamma-tocopherol (1.16%) were detected in extract water-soluble portion. The latter indicate various principles known to have valuable pharmacological benefits including antioxidant activities and beneficiary effects on intestinal cholesterol absorption and regulation of serum cholesterol levels. Z. officinale rhizome extract analysis revealed the presence of 93 compounds, the most abundant were alpha-zingeberine (16.5%), gingerol (9.25%), alpha-sesquiphellandrene (8.3%), zingerone (6.78%), beta-bisabolene (4.19%), alpha-farnesene (3.56%), ar-curcumene (3.29%), gamma-elemene (1.25%) and a variety of other compounds. The presence of these active principles reflected on the activity of the extract. Activity could be assigned to a single or a combination of two or more extract components. GC-MS analysis concluded the occurrence of compounds known to possess antioxidant activity and lipid profile effects.

Keywords: gas chromatography, indicum, officinale, reticulata

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Authors: Alice Carter, Lucy Dumbell, Lorna Cameron, Victoria Lewis

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The Olympic discipline of eventing is the triathlon of equestrian sport, consisting of dressage, cross-country and show jumping. Falls on the cross-country are common and can be serious even causing death to rider. Research identifies an increased risk of a fall with an increasing number of obstacles and for jumping efforts later in the course suggesting fatigue maybe a contributing factor. Advice based on anecdotal evidence suggests riders undertake strength and conditioning programs to improve their ‘core’, thus improving their ability to maintain and control their riding position. There is little empirical evidence to support this advice. Therefore, the aim of this study is to investigate truck muscle fatigue and cognitive function during a simulated jumping test. Eight adult riders participated in a riding test on a Racewood Event simulator for 10 minutes, over a continuous jumping programme. The SEMG activity of six trunk muscles were bilaterally measured at every minute, and normalised root mean squares (RMS) and median frequencies (MDF) were computed from the EMG power spectra. Visual analogue scales (VAS) measuring Fatigue and Pain levels and Cognitive Function ‘tapping’ tests were performed before and after the riding test. Average MDF values for all muscles differed significantly between each sampled minute (p = 0.017), however a consistent decrease from Minute 1 and Minute 9 was not found, suggesting the trunk muscles fatigued and then recovered as other muscle groups important in maintaining the riding position during dynamic movement compensated. Differences between the MDF and RMS of different muscles were highly significant (H=213.01, DF=5, p < 0.001), supporting previous anecdotal evidence that different trunk muscles carry out different roles of posture maintenance during riding. RMS values were not significantly different between the sampled minutes or between riders, suggesting the riding test produced a consistent and repeatable effect on the trunk muscles. MDF values differed significantly between riders (H=50.8, DF = 5, p < 0.001), suggesting individuals may experience localised muscular fatigue of the same test differently, and that other parameters of physical fitness should be investigated to provide conclusions. Lumbar muscles were shown to be important in maintaining the position, therefore physical training program should focus on these areas. No significant differences were found between pre- and post-riding test VAS Pain and Fatigue scores or cognitive function test scores, suggesting the riding test was not significantly fatiguing for participants. However, a near significant correlation was found between time of riding test and VAS Pain score (p = 0.06), suggesting somatic pain may be a limiting factor to performance. No other correlations were found between the factors of participant riding test time, VAS Pain and Fatigue, however a larger sample needs to be tested to improve statistical analysis. The findings suggest the simulator riding test was not sufficient to provoke fatigue in the riders, however foundations for future studies have been laid to enable methodologies in realistic eventing settings.

Keywords: eventing, fatigue, horse-rider, surface EMG, trunk muscles

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Authors: Su Mon Saw, Joe Rothnagel

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Short open reading frames (sORFs) located in 5’UTR of mRNAs are known as uORFs. Characterization of uORF-encoded peptides (uPEPs) i.e., a subset of short open reading frame encoded peptides (sPEPs) and their translation regulation lead to understanding of causes of genetic disease, proteome complexity and development of treatments. Existence of uORFs within cellular proteome could be detected by LC-MS/MS. The ability of uORF to be translated into uPEP and achievement of uPEP identification will allow uPEP’s characterization, structures, functions, subcellular localization, evolutionary maintenance (conservation in human and other species) and abundance in cells. It is hypothesized that a subset of sORFs are translatable and that their encoded sPEPs are functional and are endogenously expressed contributing to the eukaryotic cellular proteome complexity. This project aimed to investigate whether sORFs encode functional peptides. Liquid chromatography-mass spectrometry (LC-MS) and bioinformatics were thus employed. Due to probable low abundance of sPEPs and small in sizes, the need for efficient peptide enrichment strategies for enriching small proteins and depleting the sub-proteome of large and abundant proteins is crucial for identifying sPEPs. Low molecular weight proteins were extracted using SDS-PAGE from Human Embryonic Kidney (HEK293) cells and Strong Cation Exchange Chromatography (SCX) from secreted HEK293 cells. Extracted proteins were digested by trypsin to peptides, which were detected by LC-MS/MS. The MS/MS data obtained was searched against Swiss-Prot using MASCOT version 2.4 to filter out known proteins, and all unmatched spectra were re-searched against human RefSeq database. ProteinPilot v5.0.1 was used to identify sPEPs by searching against human RefSeq, Vanderperre and Human Alternative Open Reading Frame (HaltORF) databases. Potential sPEPs were analyzed by bioinformatics. Since SDS PAGE electrophoresis could not separate proteins <20kDa, this could not identify sPEPs. All MASCOT-identified peptide fragments were parts of main open reading frame (mORF) by ORF Finder search and blastp search. No sPEP was detected and existence of sPEPs could not be identified in this study. 13 translated sORFs in HEK293 cells by mass spectrometry in previous studies were characterized by bioinformatics. Identified sPEPs from previous studies were <100 amino acids and <15 kDa. Bioinformatics results showed that sORFs are translated to sPEPs and contribute to proteome complexity. uPEP translated from uORF of SLC35A4 was strongly conserved in human and mouse while uPEP translated from uORF of MKKS was strongly conserved in human and Rhesus monkey. Cross-species conserved uORFs in association with protein translation strongly suggest evolutionary maintenance of coding sequence and indicate probable functional expression of peptides encoded within these uORFs. Translation of sORFs was confirmed by mass spectrometry and sPEPs were characterized with bioinformatics.

Keywords: bioinformatics, HEK293 cells, liquid chromatography-mass spectrometry, ProteinPilot, Strong Cation Exchange Chromatography, SDS-PAGE, sPEPs

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Authors: Khachen Kongpakwattana, Nathorn Chaiyakunapruk

Abstract:

Background: Decision-analytic models for Alzheimer’s disease (AD) have been advanced to discrete-event simulation (DES), in which individual-level modelling of disease progression across continuous severity spectra and incorporation of key parameters such as treatment persistence into the model become feasible. This study aimed to apply the DES to perform a cost-effectiveness analysis of treatment for AD in Thailand. Methods: A dataset of Thai patients with AD, representing unique demographic and clinical characteristics, was bootstrapped to generate a baseline cohort of patients. Each patient was cloned and assigned to donepezil, galantamine, rivastigmine, memantine or no treatment. Throughout the simulation period, the model randomly assigned each patient to discrete events including hospital visits, treatment discontinuation and death. Correlated changes in cognitive and behavioral status over time were developed using patient-level data. Treatment effects were obtained from the most recent network meta-analysis. Treatment persistence, mortality and predictive equations for functional status, costs (Thai baht (THB) in 2017) and quality-adjusted life year (QALY) were derived from country-specific real-world data. The time horizon was 10 years, with a discount rate of 3% per annum. Cost-effectiveness was evaluated based on the willingness-to-pay (WTP) threshold of 160,000 THB/QALY gained (4,994 US$/QALY gained) in Thailand. Results: Under a societal perspective, only was the prescription of donepezil to AD patients with all disease-severity levels found to be cost-effective. Compared to untreated patients, although the patients receiving donepezil incurred a discounted additional costs of 2,161 THB, they experienced a discounted gain in QALY of 0.021, resulting in an incremental cost-effectiveness ratio (ICER) of 138,524 THB/QALY (4,062 US$/QALY). Besides, providing early treatment with donepezil to mild AD patients further reduced the ICER to 61,652 THB/QALY (1,808 US$/QALY). However, the dominance of donepezil appeared to wane when delayed treatment was given to a subgroup of moderate and severe AD patients [ICER: 284,388 THB/QALY (8,340 US$/QALY)]. Introduction of a treatment stopping rule when the Mini-Mental State Exam (MMSE) score goes below 10 to a mild AD cohort did not deteriorate the cost-effectiveness of donepezil at the current treatment persistence level. On the other hand, none of the AD medications was cost-effective when being considered under a healthcare perspective. Conclusions: The DES greatly enhances real-world representativeness of decision-analytic models for AD. Under a societal perspective, treatment with donepezil improves patient’s quality of life and is considered cost-effective when used to treat AD patients with all disease-severity levels in Thailand. The optimal treatment benefits are observed when donepezil is prescribed since the early course of AD. With healthcare budget constraints in Thailand, the implementation of donepezil coverage may be most likely possible when being considered starting with mild AD patients, along with the stopping rule introduced.

Keywords: Alzheimer's disease, cost-effectiveness analysis, discrete event simulation, health technology assessment

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Authors: Sudip Kumar Sinha, Saptarshi Ghosh

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While there’s a perpetual buzz around zinc oxide (ZnO) superstructures for their unique optical features, the versatile material has been constantly utilized to manifest tailored electronic properties through rendition of distinct morphologies. And yet, the unorthodox approach of implementing the novel 1D nanostructures of ZnO (pristine or doped) for volatile sensing applications has ample scope to accommodate new unconventional morphologies. In the last two decades, solid-state sensors have attracted much curiosity for their relevance in identifying pollutant, toxic and other industrial gases. In particular gas sensors based on metal oxide semiconducting (wide Eg) nanomaterials have recently attracted intensive attention owing to their high sensitivity and fast response and recovery time. These materials when exposed to air, the atmospheric O2 dissociates and get absorb on the surface of the sensors by trapping the outermost shell electrons. Finally a depleted zone on the surface of the sensors is formed, that enhances the potential barrier height at grain boundary . Once a target gas is exposed to the sensor, the chemical interaction between the chemisorbed oxygen and the specific gas liberates the trapped electrons. Therefore altering the amount of adsorbate is a considerable approach to improve the sensitivity of any target gas/vapour molecule. Likewise, this study presents a spontaneous but self catalytic creation of Sn-doped ZnO hexagonal nanoprisms on Si (100) substrates through thermal evaporation-condensation method, and their subsequent deployment for volatile sensing. In particular, the sensors were utilized to detect molecules of ethanol, acetone and ammonia below their permissible exposure limits which returned sensitivities of around 85%, 80% and 50% respectively. The influence of Sn concentration on the growth, microstructural and optical properties of the nanoprisms along with its role in augmenting the sensing parameters has been detailed. The single-crystalline nanostructures have a typical diameter ranging from 300 to 500 nm and a length that extends up to few micrometers. HRTEM images confirmed the hexagonal crystallography for the nanoprisms, while SAED pattern asserted the single crystalline nature. The growth habit is along the low index <0001>directions. It has been seen that the growth mechanism of the as-deposited nanostructures are directly influenced by varying supersaturation ratio, fairly high substrate temperatures, and specified surface defects in certain crystallographic planes, all acting cooperatively decide the final product morphology. Room temperature photoluminescence (PL) spectra of this rod like structures exhibits a weak ultraviolet (UV) emission peak at around 380 nm and a broad green emission peak in the 505 nm regime. An estimate of the sensing parameters against dispensed target molecules highlighted the potential for the nanoprisms as an effective volatile sensing material. The Sn-doped ZnO nanostructures with unique prismatic morphology may find important applications in various chemical sensors as well as other potential nanodevices.

Keywords: gas sensor, HRTEM, photoluminescence, ultraviolet, zinc oxide

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