Search results for: catalytic decomposition

Authors: Joanna Gerszon, Aleksandra Rodacka

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In the pathogenesis of neurodegenerative diseases such as Alzheimer's disease and Parkinson's disease, protein and peptide aggregation processes play a vital role in contributing to the formation of intracellular and extracellular protein deposits. One of the major components of these deposits is the oxidatively modified glyceraldehyde-3-phosphate dehydrogenase (GAPDH). Therefore, the purpose of this research was to answer the question whether piceatannol, a stilbene derivative, counteracts and/or slows down oxidative stress-induced GAPDH aggregation. The study also aimed to determine if this natural occurring compound prevents unfavorable nuclear translocation of GAPDH in hippocampal cells. The isothermal titration calorimetry (ITC) analysis indicated that one molecule of GAPDH can bind up to 8 molecules of piceatannol (7.3 ± 0.9). As a consequence of piceatannol binding to the enzyme, the loss of activity was observed. Parallel with GAPDH inactivation the changes in zeta potential, and loss of free thiol groups were noted. Nevertheless, the ligand-protein binding does not influence the secondary structure of the GAPDH. Precise molecular docking analysis of the interactions inside the active center allowed to presume that these effects are due to piceatannol ability to assemble a covalent binding with nucleophilic cysteine residue (Cys149) which is directly involved in the catalytic reaction. Molecular docking also showed that simultaneously 11 molecules of ligand can be bound to dehydrogenase. Taking into consideration obtained data, the influence of piceatannol on level of GAPDH aggregation induced by excessive oxidative stress was examined. The applied methods (thioflavin-T binding-dependent fluorescence as well as microscopy methods - transmission electron microscopy, Congo Red staining) revealed that piceatannol significantly diminishes level of GAPDH aggregation. Finally, studies involving cellular model (Western blot analyses of nuclear and cytosolic fractions and confocal microscopy) indicated that piceatannol-GAPDH binding prevents GAPDH from nuclear translocation induced by excessive oxidative stress in hippocampal cells. In consequence, it counteracts cell apoptosis. These studies demonstrate that by binding with GAPDH, piceatannol blocks cysteine residue and counteracts its oxidative modifications, that induce oligomerization and GAPDH aggregation as well as it prevents hippocampal cells from apoptosis by retaining GAPDH in the cytoplasm. All these findings provide a new insight into the role of piceatannol interaction with GAPDH and present a potential therapeutic strategy for some neurological disorders related to GAPDH aggregation. This work was supported by the by National Science Centre, Poland (grant number 2017/25/N/NZ1/02849).

Keywords: glyceraldehyde-3-phosphate dehydrogenase, neurodegenerative disease, neuroprotection, piceatannol, protein aggregation

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Authors: Narjis Kahtoon

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The issue of the wage discrimination on the basis of gender and social problem has been a significant research problem for several decades. Whereas lots of have explored reasons for the persistence of an inequality in the wages of male and female, none has successfully explained away the entire differentiation. The wage discrimination on the basis of gender and social problem of working women is a global issue. Although inequality in political and economic and social make-up of countries all over the world, the gender wage discrimination, and social constraint is present. The aim of the research is to examine the gender wage discrimination and social constraint from an international perspective and to determine whether any pattern exists among cultural dimensions of a country and the man and women remuneration gap in Readymade Garment Sector of Pakistan. Population growth rate is significant indicator used to explain the change in population and play a crucial point in the economic development of a country. In Pakistan, readymade garment sector consists of small, medium and large sized firms. With an estimated 30 percent of the workforce in textile- Garment is females’. Readymade garment industry is a labor intensive industry and relies on the skills of individual workers and provides highest value addition in the textile sector. In the Garment sector, female workers are concentrated in poorly paid, labor-intensive down-stream production (readymade garments, linen, towels, etc.), while male workers dominate capital- intensive (ginning, spinning and weaving) processes. Gender wage discrimination and social constraint are reality in Pakistan Labor Market. This research allows us not only to properly detect the size of gender wage discrimination and social constraint but to also fully understand its consequences in readymade garment sector of Pakistan. Furthermore, research will evaluated this measure for the three main clusters like Lahore, Karachi, and Faisalabad. These data contain complete details of male and female workers and supervisors in the readymade garment sector of Pakistan. These sources of information provide a unique opportunity to reanalyze the previous finding in the literature. The regression analysis focused on the standard 'Mincerian' earning equation and estimates it separately by gender, the research will also imply the cultural dimensions developed by Hofstede (2001) to profile a country’s cultural status and compare those cultural dimensions to the wage inequalities. Readymade garment of Pakistan is one of the important sectors since its products have huge demand at home and abroad. These researches will a major influence on the measures undertaken to design a public policy regarding wage discrimination and social constraint in readymade garment sector of Pakistan.

Keywords: gender wage differentials, decomposition, garment, cultural

Procedia PDF Downloads 180

Authors: John Christian Lequiron, Gerry Bagtasa, Olivia Cabrera, Leoncio Amadore, Tolentino Moya

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Changes in air surface temperature play an important role in the Philippine’s economy, industry, health, and food production. While increasing global mean temperature in the recent several decades has prompted a number of climate change and variability studies in the Philippines, most studies still focus on rainfall and tropical cyclones. This study aims to investigate the trend and variability of observed air surface temperature and determine its major influencing factor/s in the Philippines. A non-parametric Mann-Kendall trend test was applied to monthly mean temperature of 17 synoptic stations covering 56 years from 1960 to 2015 and a mean change of 0.58 °C or a positive trend of 0.0105 °C/year (p < 0.05) was found. In addition, wavelet decomposition was used to determine the frequency of temperature variability show a 12-month, 30-80-month and more than 120-month cycles. This indicates strong annual variations, interannual variations that coincide with ENSO events, and interdecadal variations that are attributed to PDO and CO2 concentrations. Air surface temperature was also correlated with smoothed sunspot number and galactic cosmic rays, the results show a low to no effect. The influence of ENSO teleconnection on temperature, wind pattern, cloud cover, and outgoing longwave radiation on different ENSO phases had significant effects on regional temperature variability. Particularly, an anomalous anticyclonic (cyclonic) flow east of the Philippines during the peak and decay phase of El Niño (La Niña) events leads to the advection of warm southeasterly (cold northeasterly) air mass over the country. Furthermore, an apparent increasing cloud cover trend is observed over the West Philippine Sea including portions of the Philippines, and this is believed to lessen the effect of the increasing air surface temperature. However, relative humidity was also found to be increasing especially on the central part of the country, which results in a high positive trend of heat index, exacerbating the effects on human discomfort. Finally, an assessment of gridded temperature datasets was done to look at the viability of using three high-resolution datasets in future climate analysis and model calibration and verification. Several error statistics (i.e. Pearson correlation, Bias, MAE, and RMSE) were used for this validation. Results show that gridded temperature datasets generally follows the observed surface temperature change and anomalies. In addition, it is more representative of regional temperature rather than a substitute to station-observed air temperature.

Keywords: air surface temperature, carbon dioxide, ENSO, galactic cosmic rays, smoothed sunspot number

Procedia PDF Downloads 284

Authors: Simran Baweja, Bhavika Kalal, Surajit Maity

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Photoinduced tautomerization reactions have been the centre of attention among the scientific community over the past several decades because of their significance in various biological systems. 7-azaindole (7AI) is considered 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 out on 7-azaindole and its solvent clusters exhibiting proton/ hydrogen transfer in both solution as well as gas phases. Derivatives of the 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 studies in the solution phase that 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 the 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 the 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 than 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 the 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 electronically 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 the 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: excited state hydrogen transfer, supersonic expansion, gas phase spectroscopy, IR-UV double resonance spectroscopy, laser induced fluorescence, photoionization efficiency spectroscopy

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Authors: C. D. Ellis, H. Xia, X. Chen

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Experimental and computational studies investigating heat transfer in separated flows have been of increasing importance over the last 60 years, as efforts are being made to understand and improve the efficiency of components such as combustors, turbines, heat exchangers, nuclear reactors and cooling channels. Understanding of not only the time-mean heat transfer properties but also the unsteady properties is vital for design of these components. As computational power increases, more sophisticated methods of modelling these flows become available for use. The hybrid LES-RANS approach has been applied to a blunt leading edge flat plate, utilising a structured grid at a moderate Reynolds number of 20300 based on the plate thickness. In the region close to the wall, the RANS method is implemented for two turbulence models; the one equation Spalart-Allmaras model and Menter’s two equation SST k-ω model. The LES region occupies the flow away from the wall and is formulated without any explicit subgrid scale LES modelling. Hybridisation is achieved between the two methods by the blending of the nearest wall distance. Validation of the flow was obtained by assessing the mean velocity profiles in comparison to similar studies. Identifying the vortex structures of the flow was obtained by utilising the λ2 criterion to identify vortex cores. The qualitative structure of the flow compared with experiments of similar Reynolds number. This identified the 2D roll up of the shear layer, breaking down via the Kelvin-Helmholtz instability. Through this instability the flow progressed into hairpin like structures, elongating as they advanced downstream. Proper Orthogonal Decomposition (POD) analysis has been performed on the full flow field and upon the surface temperature of the plate. As expected, the breakdown of POD modes for the full field revealed a relatively slow decay compared to the surface temperature field. Both POD fields identified the most energetic fluctuations occurred in the separated and recirculation region of the flow. Latter modes of the surface temperature identified these levels of fluctuations to dominate the time-mean region of maximum heat transfer and flow reattachment. In addition to the current research, work will be conducted in tracking the movement of the vortex cores and the location and magnitude of temperature hot spots upon the plate. This information will support the POD and statistical analysis performed to further identify qualitative relationships between the vortex dynamics and the response of the surface heat transfer.

Keywords: heat transfer, hybrid LES-RANS, separated and reattached flow, vortex dynamics

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Authors: Afsheen Aman, Zainab Bibi, Shah Ali Ul Qader

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Introduction: Xylan is a heteropolysaccharide composed of xylose monomers linked together through 1,4 linkages within a complex xylan network. Owing to wide applications of xylan hydrolytic products (xylose, xylobiose and xylooligosaccharide) the researchers are focusing towards the development of various strategies for efficient xylan degradation. One of the most important strategies focused is the use of heat tolerant biocatalysts which acts as strong and specific cleaving agents. Therefore, the exploration of microbial pool from extremely diversified ecosystem is considerably vital. Microbial populations from extreme habitats are keenly explored for the isolation of thermophilic entities. These thermozymes usually demonstrate fast hydrolytic rate, can produce high yields of product and are less prone to microbial contamination. Another possibility of degrading xylan continuously is the use of immobilization technique. The current work is an effort to merge both the positive aspects of thermozyme and immobilization technique. Methodology: Geobacillus stearothermophilus was isolated from soil sample collected near the blast furnace site. This thermophile is capable of producing thermostable endo-β-1,4-xylanase which cleaves xylan effectively. In the current study, this thermozyme was immobilized within a synthetic and a non-synthetic matrice for continuous production of metabolites using entrapment technique. The kinetic parameters of the free and immobilized enzyme were studied. For this purpose calcium alginate and polyacrylamide beads were prepared. Results: For the synthesis of immobilized beads, sodium alginate (40.0 gL-1) and calcium chloride (0.4 M) was used amalgamated. The temperature (50°C) and pH (7.0) optima of immobilized enzyme remained same for xylan hydrolysis however, the enzyme-substrate catalytic reaction time raised from 5.0 to 30.0 minutes as compared to free counterpart. Diffusion limit of high molecular weight xylan (corncob) caused a decline in Vmax of immobilized enzyme from 4773 to 203.7 U min-1 whereas, Km value increased from 0.5074 to 0.5722 mg ml-1 with reference to free enzyme. Immobilized endo-β-1,4-xylanase showed its stability at high temperatures as compared to free enzyme. It retained 18% and 9% residual activity at 70°C and 80°C, respectively whereas; free enzyme completely lost its activity at both temperatures. The Immobilized thermozyme displayed sufficient recycling efficiency and can be reused up to five reaction cycles, indicating that this enzyme can be a plausible candidate in paper processing industry. Conclusion: This thermozyme showed better immobilization yield and operational stability with the purpose of hydrolyzing the high molecular weight xylan. However, the enzyme immobilization properties can be improved further by immobilizing it on different supports for industrial purpose.

Keywords: immobilization, reusability, thermozymes, xylanase

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Authors: Aleksander Ejsmont, Stefan Wuttke, Joanna Goscianska

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Gaining control over particle shape, size and crystallinity is an ongoing challenge for many materials. Especially metalorganic frameworks (MOFs) are recently widely studied. Besides their remarkable porosity and interesting topologies, morphology has proven to be a significant feature. It can affect the further material application. Thus seeking new approaches that enable MOF morphology modulation is important. MOFs are reticular structures, where building blocks are made up of organic linkers and metallic nodes. The most common strategy of ensuring metal source is using salts, which usually exhibit high solubility and hinder morphology control. However, there has been a growing interest in using metal oxides as structure-directing agents towards MOFs due to their very low solubility and shape preservation. Metal oxides can be treated as a metal reservoir during MOF synthesis. Up to now, reports in which receiving MOFs from metal oxides mostly present ZnO conversion to ZIF-8. However, there are other oxides, for instance, Co₃O₄, which often is overlooked due to their structural stability and insolubility in aqueous solutions. Cobalt-based materials are famed for catalytic activity. Therefore the development of their efficient synthesis is worth attention. In the presented work, an optimized Co₃O₄transition to Co-MOFviaa solvothermal approach was proposed. The starting point of the research was the synthesis of Co₃O₄ flower petals and needles under hydrothermal conditions using different cobalt salts (e.g., cobalt(II) chloride and cobalt(II) nitrate), in the presence of urea, and hexadecyltrimethylammonium bromide (CTAB) surfactant as a capping agent. After receiving cobalt hydroxide, the calcination process was performed at various temperatures (300–500 °C). Then cobalt oxides as a source of cobalt cations were subjected to reaction with trimesic acid in solvothermal environment and temperature of 120 °C leading to Co-MOF fabrication. The solution maintained in the system was a mixture of water, dimethylformamide, and ethanol, with the addition of strong acids (HF and HNO₃). To establish how solvents affect metal oxide conversion, several different solvent ratios were also applied. The materials received were characterized with analytical techniques, including X-ray powder diffraction, energy dispersive spectroscopy,low-temperature nitrogen adsorption/desorption, scanning, and transmission electron microscopy. It was confirmed that the synthetic routes have led to the formation of Co₃O₄ and Co-based MOF varied in shape and size of particles. The diffractograms showed receiving crystalline phase for Co₃O₄, and also for Co-MOF. The Co₃O₄ obtained from nitrates and with using low-temperature calcination resulted in smaller particles. The study indicated that cobalt oxide particles of different size influence the efficiency of conversion and morphology of Co-MOF. The highest conversion was achieved using metal oxides with small crystallites.

Keywords: Co-MOF, solvothermal synthesis, morphology control, core-shell

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Authors: Raj Kishore Swain, Kamdev Sethy, Sumanta Kumar Mishra

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Selenium is an essential trace element for the chicken with a variety of biological functions like growth, fertility, immune system, hormone metabolism, and antioxidant defense systems. Selenium deficiency in chicken causes exudative diathesis, pancreatic dystrophy and nutritional muscle dystrophy of the gizzard, heart and skeletal muscle. Additionally, insufficient immunity, lowering of production ability, decreased feathering of chickens and increased embryo mortality may occur due to selenium deficiency. Nano elemental selenium, which is bright red, highly stable, soluble and of nano meter size in the redox state of zero, has high bioavailability and low toxicity due to the greater surface area, high surface activity, high catalytic efficiency and strong adsorbing ability. To assess the effect of dietary nano-Se on performance and expression of gene in Vencobb broiler birds in comparison to its inorganic form (sodium selenite), four hundred fifty day-old Vencobb broiler chicks were randomly distributed into 9 dietary treatment groups with two replicates with 25 chicks per replicate. The dietary treatments were: T1 (Control group): Basal diet; T2: Basal diet with 0.3 ppm of inorganic Se; T3: Basal diet with 0.01875 ppm of nano-Se; T4: Basal diet with 0.0375 ppm of nano-Se; T5: Basal diet with 0.075 ppm of nano-Se, T6: Basal diet with 0.15 ppm of nano-Se, T7: Basal diet with 0.3 ppm of nano-Se, T8: Basal diet with 0.60 ppm of nano-Se, T9: Basal diet with 1.20 ppm of nano-Se. Nano selenium was synthesized by mixing sodium selenite with reduced glutathione and bovine serum albumin. The experiment was carried out in two phases: starter phase (0-3 wks), finisher phase (4-5 wk) in deep litter system. The body weight at the 5th week was best observed in T4. The best feed conversion ratio at the end of 5th week was observed in T4. Erythrocytic catalase, glutathione peroxidase and superoxide dismutase activity were significantly (P < 0.05) higher in all the nano selenium treated groups at 5th week. The antibody titers (log2) against Ranikhet diseases vaccine immunization of 5th-week broiler birds were significantly higher (P < 0.05) in the treatments T4 to T7. The selenium levels in liver, breast, kidney, brain, and gizzard were significantly (P < 0.05) increased with increasing dietary nano-Se indicating higher bioavailability of nano-Se compared to inorganic Se. The real time polymer chain reaction analysis showed an increase in the expression of antioxidative gene in T4 and T7 group. Therefore, it is concluded that supplementation of nano-selenium at 0.0375 ppm over and above the basal level can improve the body weight, antioxidant enzyme activity, Se bioavailability and expression of the antioxidative gene in broiler birds.

Keywords: chicken, growth, immunity, nano selenium

Procedia PDF Downloads 142

Authors: Burçak Boztemur, Yue Xu, Laima Luo, M. Lütfi Öveçoğlu, Duygu Ağaoğulları

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Tungsten (W) is used chiefly as plasma-facing material. However, it has some problems, such as brittleness after plasma exposure. High-entropy alloys (RHEAs) are a new opportunity for this deficiency. So, the neutron shielding behavior of WNbMoVTa and WNbMoVTaCr₀.₅Al compositions were examined against He⁺ irradiation in this study. The mechanical and irradiation properties of the WNbMoVTa base composition were investigated by adding the Al and Cr elements. The mechanical alloying (MA) for 6 hours was applied to obtain RHEA powders. According to the X-ray diffraction (XRD) method, the body-centered cubic (BCC) phase and NbTa phase with a small amount of WC impurity that comes from vials and balls were determined after 6 h MA. Also, RHEA powders were consolidated with the spark plasma sintering (SPS) method (1500 ºC, 30 MPa, and 10 min). After the SPS method, (Nb,Ta)C and W₂C₀.₈₅ phases were obtained with the decomposition of WC and stearic acid that is added during MA based on XRD results. Also, the BCC phase was obtained for both samples. While the Al₂O₃ phase with a small intensity was seen for the WNbMoVTaCr₀.₅Al sample, the Ta₂VO₆ phase was determined for the base sample. These phases were observed as three different regions according to scanning electron microscopy (SEM). All elements were distributed homogeneously on the white region by measuring an electron probe micro-analyzer (EPMA) coupled with a wavelength dispersive spectroscope (WDS). Also, the grey region of the WNbMoVTa sample was rich in Ta, V, and O elements. However, the amount of Al and O elements was higher for the grey region of the WNbMoVTaCr₀.₅Al sample. The high amount of Nb, Ta, and C elements were determined for both samples. Archimedes’ densities that were measured with alcohol media were closer to the theoretical densities of RHEAs. These values were important for the microhardness and irradiation resistance of compositions. While the Vickers microhardness value of the WNbMoVTa sample was measured as ~11 GPa, this value increased to nearly 13 GPa with the WNbMoVTaCr₀.₅Al sample. These values were compatible with the wear behavior. The wear volume loss was decreased to 0.16×10⁻⁴ from 1.25×10⁻⁴ mm³ by the addition of Al and Cr elements to the WNbMoVTa. The He⁺ irradiation was conducted on the samples to observe surface damage. After irradiation, the XRD patterns were shifted to the left because of defects and dislocations. He⁺ ions were infused under the surface, so they created the lattice expansion. The peak shifting of the WNbMoVTaCr₀.₅Al sample was less than the WNbMoVTa base sample, thanks to less impact. A small amount of fuzz was observed for the base sample. This structure was removed and transformed into a wavy structure with the addition of Cr and Al elements. Also, the deformation hardening was actualized after irradiation. A lower amount of hardening was obtained with the WNbMoVTaCr₀.₅Al sample based on the changing microhardness values. The surface deformation was decreased in the WNbMoVTaCr₀.₅Al sample.

Keywords: refractory high entropy alloy, microhardness, wear resistance, He⁺ irradiation

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Authors: Sina Moradi, Christopher W. K. Chow, John Van Leeuwen, David Cook, Mary Drikas, Patrick Hayde, Rose Amal

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Chloramine is commonly used as a disinfectant in drinking water distribution systems (DWDSs), particularly in Australia and the USA. Maintaining a chloramine residual throughout the DWDS is important in ensuring microbiologically safe water is supplied at the customer’s tap. In order to simulate how chloramine behaves when it moves through the distribution system, a water quality network model (WQNM) can be applied. In this work, the WQNM was based on mono-chloramine decomposition reactions, which enabled prediction of mono-chloramine residual at different locations through a DWDS in Australia, using the Bentley commercial hydraulic package (Water GEMS). The accuracy of WQNM predictions is influenced by a number of water quality parameters. Optimization of these parameters in order to obtain the closest results in comparison with actual measured data in a real DWDS would result in both cost reduction as well as reduction in consumption of valuable resources such as energy and materials. In this work, the optimum operating conditions of water quality parameters (i.e. temperature, pH, and initial mono-chloramine concentration) to maximize the accuracy of mono-chloramine residual predictions for two water supply scenarios in an entire network were determined using response surface methodology (RSM). To obtain feasible and economical water quality parameters for highest model predictability, Design Expert 8.0 software (Stat-Ease, Inc.) was applied to conduct the optimization of three independent water quality parameters. High and low levels of the water quality parameters were considered, inevitably, as explicit constraints, in order to avoid extrapolation. The independent variables were pH, temperature and initial mono-chloramine concentration. The lower and upper limits of each variable for two water supply scenarios were defined and the experimental levels for each variable were selected based on the actual conditions in studied DWDS. It was found that at pH of 7.75, temperature of 34.16 ºC, and initial mono-chloramine concentration of 3.89 (mg/L) during peak water supply patterns, root mean square error (RMSE) of WQNM for the whole network would be minimized to 0.189, and the optimum conditions for averaged water supply occurred at pH of 7.71, temperature of 18.12 ºC, and initial mono-chloramine concentration of 4.60 (mg/L). The proposed methodology to predict mono-chloramine residual can have a great potential for water treatment plant operators in accurately estimating the mono-chloramine residual through a water distribution network. Additional studies from other water distribution systems are warranted to confirm the applicability of the proposed methodology for other water samples.

Keywords: chloramine decay, modelling, response surface methodology, water quality parameters

Procedia PDF Downloads 193

Authors: Simran Baweja, Bhavika Kalal, Surajit Maity

Abstract:

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)

Procedia PDF Downloads 53

Authors: Biswaranjan D. Mohapatra, Ipsha Hota, Swarna P. Mantry, Nibedita Behera, Kumar S. K. Varadwaj

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Designing highly active and low-cost oxygen evolution (2H₂O → 4H⁺ + 4e⁻ + O₂) electrocatalyst is one of the most active areas of advanced energy research. Some precious metal-based electrocatalysts, such as IrO₂ and RuO₂, have shown excellent performance for oxygen evolution reaction (OER); however, they suffer from high-cost and low abundance which limits their applications. Recently, layered double hydroxides (LDHs), composed of layers of divalent and trivalent transition metal cations coordinated to hydroxide anions, have gathered attention as an alternative OER catalyst. However, LDHs are insulators and coupled with carbon materials for the electrocatalytic applications. Graphene covalently doped with nitrogen has been demonstrated to be an excellent electrocatalyst for energy conversion technologies such as; oxygen reduction reaction (ORR), oxygen evolution reaction (OER) & hydrogen evolution reaction (HER). However, they operate at high overpotentials, significantly above the thermodynamic standard potentials. Recently, we reported remarkably enhanced catalytic activity of benzoate or 1-pyrenebutyrate functionalized N-doped graphene towards the ORR in alkaline medium. The molecular and heteroatom co-doping on graphene is expected to tune the electronic structure of graphene. Therefore, an innovative catalyst architecture, in which LDHs are anchored on aromatic acid functionalized ‘N’ doped graphene may presumably boost the OER activity to a new benchmark. Herein, we report fabrication of Co₂Fe-LDH on aromatic acid (AA) functionalized ‘N’ doped reduced graphene oxide (NG) and studied their OER activities in alkaline medium. In the first step, a novel polyol method is applied for synthesis of AA functionalized NG, which is well dispersed in aqueous medium. In the second step, Co₂Fe LDH were grown on AA functionalized NG by co-precipitation method. The hybrid samples are abbreviated as Co₂Fe LDH/AA-NG, where AA is either Benzoic acid or 1, 3-Benzene dicarboxylic acid (BDA) or 1, 3, 5 Benzene tricarboxylic acid (BTA). The crystal structure and morphology of the samples were characterized by X-ray diffraction (XRD), scanning electron microscope (SEM) and transmission electron microscope (TEM). These studies confirmed the growth of layered single phase LDH. The electrocatalytic OER activity of these hybrid materials was investigated by rotating disc electrode (RDE) technique on a glassy carbon electrode. The linear sweep voltammetry (LSV) on these catalyst samples were taken at 1600rpm. We observed significant OER performance enhancement in terms of onset potential and current density on Co₂Fe LDH/BTA-NG hybrid, indicating the synergic effect. This exploration of molecular functionalization effect in doped graphene and LDH system may provide an excellent platform for innovative design of OER catalysts.

Keywords: π-π functionalization, layered double hydroxide, oxygen evolution reaction, reduced graphene oxide

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Authors: Precious Ehiomogue, Ifechukwude Israel Ahuchaogu, Isiguzo Edwin Ahaneku

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Vermicompost is the product of the decomposition process using various species of worms, to create a mixture of decomposing vegetable or food waste, bedding materials, and vemicast. This process is called vermicomposting, while the rearing of worms for this purpose is called vermiculture. Several works have verified the adsorption of toxic metals using vermicompost but the application is still scarce for the retention of organic compounds. This research brings to knowledge the effectiveness of earthworm waste (vermicompost) for the remediation of crude oil contaminated soils. The remediation methods adopted in this study were two soil washing methods namely, batch and column process which represent laboratory and in-situ remediation. Characterization of the vermicompost and crude oil contaminated soil were performed before and after the soil washing using Fourier transform infrared (FTIR), scanning electron microscopy (SEM), X-ray fluorescence (XRF), X-ray diffraction (XRD) and Atomic adsorption spectrometry (AAS). The optimization of washing parameters, using response surface methodology (RSM) based on Box-Behnken Design was performed on the response from the laboratory experimental results. This study also investigated the application of machine learning models [Artificial neural network (ANN), Adaptive neuro fuzzy inference system (ANFIS). ANN and ANFIS were evaluated using the coefficient of determination (R²) and mean square error (MSE)]. Removal efficiency obtained from the Box-Behnken design experiment ranged from 29% to 98.9% for batch process remediation. Optimization of the experimental factors carried out using numerical optimization techniques by applying desirability function method of the response surface methodology (RSM) produce the highest removal efficiency of 98.9% at absorbent dosage of 34.53 grams, adsorbate concentration of 69.11 (g/ml), contact time of 25.96 (min), and pH value of 7.71, respectively. Removal efficiency obtained from the multilevel general factorial design experiment ranged from 56% to 92% for column process remediation. The coefficient of determination (R²) for ANN was (0.9974) and (0.9852) for batch and column process, respectively, showing the agreement between experimental and predicted results. For batch and column precess, respectively, the coefficient of determination (R²) for RSM was (0.9712) and (0.9614), which also demonstrates agreement between experimental and projected findings. For the batch and column processes, the ANFIS coefficient of determination was (0.7115) and (0.9978), respectively. It can be concluded that machine learning models can predict the removal of crude oil from polluted soil using vermicompost. Therefore, it is recommended to use machines learning models to predict the removal of crude oil from contaminated soil using vermicompost.

Keywords: ANFIS, ANN, crude-oil, contaminated soil, remediation and vermicompost

Procedia PDF Downloads 66

Authors: Gabrielle Peck, Ryan Hayes

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Polyurethane (PU) foam is typically sold as acoustic foam that is often used as sound insulation in settings such as night clubs and bars. As a construction product, PU is tested by being glued to the walls and ceiling of the ISO 9705 room corner test room. However, when heat is applied to PU foam, it melts and burns as a pool fire due to it being a thermoplastic. The current test layout is unable to accurately measure mass loss and doesn’t allow for the material to burn as a pool fire without seeping out of the test room floor. The lack of mass loss measurement means gas yields pertaining to smoke toxicity analysis can’t be calculated, which makes data comparisons from any other material or test method difficult. Additionally, the heat release measurements are not representative of the actual measurements taken as a lot of the material seeps through the floor (when a tray to catch the melted material is not used). This research aimed to modify the ISO 9705 test to provide the ability to measure mass loss to allow for better calculation of gas yields and understanding of decomposition. It also aimed to accurately measure smoke toxicity in both the doorway and duct and enable dilution factors to be calculated. Finally, the study aimed to examine if doubling the fuel loading would force under-ventilated flaming. The test layout was modified to be a combination of the SBI (single burning item) test set up inside oof the ISO 9705 test room. Polyurethane was tested in two different ways with the aim of altering the ventilation condition of the tests. Test one was conducted using 1 x SBI test rig aiming for well-ventilated flaming. Test two was conducted using 2 x SBI rigs (facing each other inside the test room) (doubling the fuel loading) aiming for under-ventilated flaming. The two different configurations used were successful in achieving both well-ventilated flaming and under-ventilated flaming, shown by the measured equivalence ratios (measured using a phi meter designed and created for these experiments). The findings show that doubling the fuel loading will successfully force under-ventilated flaming conditions to be achieved. This method can therefore be used when trying to replicate post-flashover conditions in future ISO 9705 room corner tests. The radiative heat generated by the two SBI rigs facing each other facilitated a much higher overall heat release resulting in a more severe fire. The method successfully allowed for accurate measurement of smoke toxicity produced from the PU foam in terms of simple gases such as oxygen depletion, CO and CO2. Overall, the proposed test modifications improve the ability to measure the smoke toxicity of materials in different fire conditions on a large-scale.

Keywords: flammability, ISO9705, large-scale testing, polyurethane, smoke toxicity

Procedia PDF Downloads 43

Authors: Siba Soren, Purnendu Parhi

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Today, the world is facing a severe challenge due to depletion of traditional fossil fuels. Scientists across the globe are working for a solution that involves a dramatic shift to practical and environmentally sustainable energy sources. High-capacity energy systems, such as metal-air batteries, fuel cells, are highly desirable to meet the urgent requirement of sustainable energies. Among the fuel cells, Direct methanol fuel cells (DMFCs) are recognized as an ideal power source for mobile applications and have received considerable attention in recent past. In this advanced electrochemical energy conversion technologies, Oxygen Reduction Reaction (ORR) is of utmost importance. However, the poor kinetics of cathodic ORR in DMFCs significantly hampers their possibilities of commercialization. The oxygen is reduced in alkaline medium either through a 4-electron (equation i) or a 2-electron (equation ii) reduction pathway at the cathode ((i) O₂ + 2H₂O + 4e⁻ → 4OH⁻, (ii) O₂ + H₂O + 2e⁻ → OH⁻ + HO₂⁻ ). Due to sluggish ORR kinetics the ability to control the reduction of molecular oxygen electrocatalytically is still limited. The electrocatalytic ORR starts with adsorption of O₂ on the electrode surface followed by O–O bond activation/cleavage and oxide removal. The reaction further involves transfer of 4 electrons and 4 protons. The sluggish kinetics of ORR, on the one hand, demands high loading of precious metal-containing catalysts (e.g., Pt), which unfavorably increases the cost of these electrochemical energy conversion devices. Therefore, synthesis of active electrocatalyst with an increase in ORR performance is need of the hour. In the recent literature, there are many reports on transition metal oxide (TMO) based ORR catalysts for their high activity TMOs are also having drawbacks like low electrical conductivity, which seriously affects the electron transfer process during ORR. It was found that 2D graphene layer is having high electrical conductivity, large surface area, and excellent chemical stability, appeared to be an ultimate choice as support material to enhance the catalytic performance of bare metal oxide. g-C₃N₄ is also another candidate that has been used by the researcher for improving the ORR performance of metal oxides. This material provides more active reaction sites than other N containing carbon materials. Rare earth oxide like CeO₂ is also a good candidate for studying the ORR activity as the metal oxide not only possess unique electronic properties but also possess catalytically active sites. Here we will discuss the ORR performance (in alkaline medium) of N-rGO/C₃N₄ supported nano Cerium Oxides hybrid synthesized by microwave assisted Solvothermal method. These materials exhibit superior electrochemical stability and methanol tolerance capability to that of commercial Pt/C.

Keywords: oxygen reduction reaction, electrocatalyst, cerium oxide, graphene

Procedia PDF Downloads 156

Authors: Mohit Kumar

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Natural fractures are classified in two broad categories of joints and faults on the basis of shear movement in the deposited strata. Natural fracture always has high structural relationship with extensional or non-extensional tectonics and sometimes the result is seen in the form of micro cracks. Geological evidences suggest that both large and small-scale fractures help in to analyze the seismic anisotropy which essentially contribute into characterization of petro physical properties behavior associated with directional migration of fluid. We generally question why basement study is much needed as historically it is being treated as non-productive and geoscientist had no interest in exploration of these basement rocks. Basement rock goes under high pressure and temperature, and seems to be highly fractured because of the tectonic stresses that are applied to the formation along with the other geological factors such as depositional trend, internal stress of the rock body, rock rheology, pore fluid and capillary pressure. Sometimes carbonate rocks also plays the role of basement and igneous body e.g basalt deposited over the carbonate rocks and fluid migrate from carbonate to igneous rock due to buoyancy force and adequate permeability generated by fracturing. So in order to analyze the complete petroleum system, FMC (Fluid Migration Characterization) is necessary through fractured media including fracture intensity, orientation and distribution both in basement rock and county rock. Thus good understanding of fractures can lead to project the correct wellbore trajectory or path which passes through potential permeable zone generated through intensified P-T and tectonic stress condition. This paper deals with the analysis of these fracture property such as intensity, orientation and distribution in basement rock as large scale fracture can be interpreted on seismic section, however, small scale fractures show ambiguity in interpretation because fracture in basement rock lies below the seismic wavelength and hence shows erroneous result in identification. Seismic attribute technique also helps us to delineate the seismic fracture and subtle changes in fracture zone and these can be inferred from azimuthal anisotropy in velocity and amplitude and spectral decomposition. Seismic azimuthal anisotropy derives fracture intensity and orientation from compressional wave and converted wave data and based on variation of amplitude or velocity with azimuth. Still detailed analysis of fractured basement required full isotropic and anisotropic analysis of fracture matrix and surrounding rock matrix in order to characterize the spatial variability of basement fracture which support the migration of fluid from basement to overlying rock.

Keywords: basement rock, natural fracture, reservoir characterization, seismic attribute

Procedia PDF Downloads 170

Authors: Anna Stepien

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The paper presents the results of research on modifications of sand-lime bricks, especially using glass additives (glass fiber and glass sand) and other additives (e.g.:basalt&barite aggregate, lithium silicate and microsilica) as well. The main goal of this paper is to answer the question ‘How to use glass additives in the sand-lime mass and get a better bricks?’ The article contains information on modification of sand-lime bricks using glass fiber, glass sand, microsilica (different structure of silica). It also presents the results of the conducted compression tests, which were focused on compressive strength, water absorption, bulk density, and their microstructure. The Scanning Electron Microscope, spectrum EDS, X-ray diffractometry and DTA analysis helped to define the microstructural changes of modified products. The interpretation of the products structure revealed the existence of diversified phases i.e.the C-S-H and tobermorite. CaO-SiO2-H2O system is the object of intensive research due to its meaning in chemistry and technologies of mineral binding materials. Because the blocks are the autoclaving materials, the temperature of hydrothermal treatment of the products is around 200°C, the pressure - 1,6-1,8 MPa and the time - up to 8hours (it means: 1h heating + 6h autoclaving + 1h cooling). The microstructure of the products consists mostly of hydrated calcium silicates with a different level of structural arrangement. The X-ray diffraction indicated that the type of used sand is an important factor in the manufacturing of sand-lime elements. Quartz sand of a high hardness is also a substrate hardly reacting with other possible modifiers, which may cause deterioration of certain physical and mechanical properties. TG and DTA curves show the changes in the weight loss of the sand-lime bricks specimen against time as well as the endo- and exothermic reactions that took place. The endothermic effect with the maximum at T=573°C is related to isomorphic transformation of quartz. This effect is not accompanied by a change of the specimen weight. The next endothermic effect with the maximum at T=730-760°C is related to the decomposition of the calcium carbonates. The bulk density of the brick it is 1,73kg/dm3, the presence of xonotlite in the microstructure and significant weight loss during DTA and TG tests (around 0,6% after 70 minutes) have been noticed. Silicate elements were assessed on the basis of their compressive property. Orthogonal compositional plan type 3k (with k=2), i.e.full two-factor experiment was applied in order to carry out the experiments both, in the compression strength test and bulk density test. Some modification (e.g.products with barite and basalt aggregate) have improved the compressive strength around 41.3 MPa and water absorption due to capillary raising have been limited to 12%. The next modification was adding glass fiber to sand-lime mass, then glass sand. The results show that the compressive strength was higher than in the case of traditional bricks, while modified bricks were lighter.

Keywords: bricks, fiber, glass, microstructure

Procedia PDF Downloads 326

Authors: Gondrexon, Gonon, Mendil-Jakani, Mareau

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Proton Exchange Membrane Fuel Cells (PEMFCs) seems to be a promising device used for converting hydrogen into electricity. PEMFC is made of a Membrane Electrode Assembly (MEA) composed of a Proton Exchange Membrane (PEM) sandwiched by two catalytic layers. Nowadays, specific performances are targeted in order to ensure the long-term expansion of this technology. Current polymers used (perfluorinated as Nafion®) are unsuitable (loss of mechanical properties) for the high-temperature range. To overcome this issue, sulfonated polyaromatic polymers appear to be a good alternative since it has very good thermomechanical properties. However, their proton conductivity and chemical stability (oxidative resistance to H2O2 formed during fuel cell (FC) operating) are very low. In our team, we patented an original concept of hybrid membranes able to fulfill the specific requirements for PEMFC. This idea is based on the improvement of commercialized polymer membrane via an easy and processable stabilization thanks to sol-gel (SG) chemistry with judicious embeded chemical functions. This strategy is thus breaking up with traditional approaches (design of new copolymers, use of inorganic charges/additives). In 2020, we presented the elaboration and functional properties of a 1st generation of hybrid membranes with promising performances and durability. The latter was made by self-condensing a SG phase with 3(mercaptopropyl)trimethoxysilane (MPTMS) inside a commercial sPEEK host membrane. The successful in-situ condensation reactions of the MPTMS was demonstrated by measures of mass uptakes, FTIR spectroscopy (presence of C-Haliphatics) and solid state NMR 29Si (T2 & T3 signals of self-condensation products). The ability of the SG phase to prevent the oxidative degradation of the sPEEK phase (thanks to thiol chemical functions) was then proved with H2O2 accelerating tests and FC operating tests. A 2nd generation made of thiourea functionalized SG precursors (named HTU & TTU) was made after. By analysing in depth the morphologies of these different hybrids by direct space analysis (AFM/SEM/TEM) and reciprocal space analysis (SANS/SAXS/WAXS), we highlighted that both SG phase morphology and its localisation into the host has a huge impact on the PEM functional properties observed. This relationship is also dependent on the chemical function embedded. The hybrids obtained have shown very good chemical resistance during aging test (exposed to H2O2) compared to the commercial sPEEK. But the chemical function used is considered as “sacrificial” and cannot react indefinitely with H2O2. Thus, we are now working on a 3rd generation made of both sacrificial/regenerative chemical functions which are expected to inhibit the chemical aging of sPEEK more efficiently. With this work, we are confident to reach a predictive approach of the key parameters governing the final properties.

Keywords: fuel cells, ionomers, membranes, sPEEK, chemical stability

Procedia PDF Downloads 45

Authors: Xiao-Mei Zhang, Sian-Hong Tseng, Ming-Yen Lu

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Two-dimensional (2D) transition metal dichalcogenides (TMDCs), such as MoS₂, have attracted considerable attention owing to the unique optical and electronic properties related to its 2D ultrathin atomic layer structure. MoS₂ is becoming prevalent in post-silicon digital electronics and in highly efficient optoelectronics due to its extremely low thickness and its tunable band gap (Eg = 1-2 eV). For low-power, high-performance complementary logic applications, both p- and n-type MoS₂ FETs (NFETs and PFETs) must be developed. NFETs with an electron accumulation channel can be obtained using unintentionally doped n-type MoS₂. However, the fabrication of MoS₂ FETs with complementary p-type characteristics is challenging due to the significant difficulty of injecting holes into its inversion channel. Plasma treatments with different species (including CF₄, SF₆, O₂, and CHF₃) have also been found to achieve the desired property modifications of MoS₂. In this work, we demonstrated a p-type multilayer MoS₂ enabled by selective-area doping using CHF₃ plasma treatment. Compared with single layer MoS₂, multilayer MoS₂ can carry a higher drive current due to its lower bandgap and multiple conduction channels. Moreover, it has three times the density of states at its minimum conduction band. Large-area growth of MoS₂ films on 300 nm thick SiO₂/Si substrate is carried out by thermal decomposition of ammonium tetrathiomolybdate, (NH₄)₂MoS₄, in a tube furnace. A two-step annealing process is conducted to synthesize MoS₂ films. For the first step, the temperature is set to 280 °C for 30 min in an N₂ rich environment at 1.8 Torr. This is done to transform (NH₄)₂MoS₄ into MoS₃. To further reduce MoS₃ into MoS₂, the second step of annealing is performed. For the second step, the temperature is set to 750 °C for 30 min in a reducing atmosphere consisting of 90% Ar and 10% H₂ at 1.8 Torr. The grown MoS₂ films are subjected to out-of-plane doping by CHF₃ plasma treatment using a Dry-etching system (ULVAC original NLD-570). The radiofrequency power of this dry-etching system is set to 100 W and the pressure is set to 7.5 mTorr. The final thickness of the treated samples is obtained by etching for 30 s. Back-gated MoS₂ PFETs were presented with an on/off current ratio in the order of 10³ and a field-effect mobility of 65.2 cm²V⁻¹s⁻¹. The MoS₂ PFETs photodetector exhibited ultraviolet (UV) photodetection capability with a rapid response time of 37 ms and exhibited modulation of the generated photocurrent by back-gate voltage. This work suggests the potential application of the mild plasma-doped p-type multilayer MoS₂ in UV photodetectors for environmental monitoring, human health monitoring, and biological analysis.

Keywords: photodetection, p-type doping, multilayers, MoS₂

Procedia PDF Downloads 80

Authors: Sergey Nikitenko, Vladimir Klishin, Yury Malakhov, Elena Goosen

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Transition to renewable energy sources (solar, wind, bioenergy, etc.) and launching of alternative energy generation has weakened the role of coal as a source of energy. The Paris Agreement and assumption of obligations by many nations to orderly reduce CO₂ emissions by means of technological modernization and climate change adaptation has abridged coal demand yet more. This paper aims to assess current resilience of the coal industry to stress and to define prospects for coal production optimization using high technologies pursuant to global challenges and requirements of energy transition. Our research is based on the resilience concept adapted to the coal industry. It is proposed to divide the coal sector into segments depending on the prevailing value chains (VC). Four representative models of VC are identified in the coal sector. The most promising lines of upgrading VC in the coal industry include: •Elongation of VC owing to introduction of clean technologies of coal conversion and utilization; •Creation of parallel VC by means of waste management; •Branching of VC (conversion of a company’s VC into a production network). The upgrade effectiveness is governed in many ways by applicability of advanced coal processing technologies, usability of waste, expandability of production, entrance to non-rival markets and localization of new segments of VC in receiving regions. It is also important that upgrade of VC by means of formation of agile high-tech inter-industry production networks within the framework of operating surface and underground mines can reduce social, economic and ecological risks associated with closure of coal mines. Such promising route of VC upgrade is application of methanotrophic bacteria to produce protein to be used as feed-stuff in fish, poultry and cattle breeding, or in production of ferments, lipoids, sterols, antioxidants, pigments and polysaccharides. Closed mines can use recovered methane as a clean energy source. There exist methods of methane utilization from uncontrollable sources, including preliminary treatment and recovery of methane from air-and-methane mixture, or decomposition of methane to hydrogen and acetylene. Separated hydrogen is used in hydrogen fuel cells to generate power to feed the process of methane utilization and to supply external consumers. Despite the recent paradigm of carbon-free energy generation, it is possible to preserve the coal mining industry using the differentiated approach to upgrade of value chains based on flexible technologies with regard to specificity of mining companies.

Keywords: resilience, resilience concept, resilience indicator, resilience in the Russian coal industry, value chains

Procedia PDF Downloads 77

Authors: Emma Castiglioni, Nigel Scrutton, Derren Heyes, Alistair Fielding

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By using light as trigger, it is possible to study many biological processes, such as the activity of genes, proteins, and other molecules, with precise spatiotemporal control. Caged compounds, where biologically active molecules are generated from an inert precursor upon laser photolysis, offer the potential to initiate such biological reactions with high temporal resolution. As light acts as the trigger for cleaving the protecting group, the ‘caging’ technique provides a number of advantages as it can be intracellular, rapid and controlled in a quantitative manner. We are developing caging strategies to study the catalytic cycle of a number of enzyme systems, such as nitric oxide synthase and ethanolamine ammonia lyase. These include the use of caged substrates, caged electrons and the possibility of caging the enzyme itself. In addition, we are developing a novel freeze-quench instrument to study these reactions, which combines rapid mixing and flashing capabilities. Reaction intermediates will be trapped at low temperatures and will be analysed by using electron paramagnetic resonance (EPR) spectroscopy to identify the involvement of any radical species during catalysis. EPR techniques typically require relatively long measurement times and very often, low temperatures to fully characterise these short-lived species. Therefore, common rapid mixing techniques, such as stopped-flow or quench-flow are not directly suitable. However, the combination of rapid freeze-quench (RFQ) followed by EPR analysis provides the ideal approach to kinetically trap and spectroscopically characterise these transient radical species. In a typical RFQ experiment, two reagent solutions are delivered to the mixer via two syringes driven by a pneumatic actuator or stepper motor. The new mixed solution is then sprayed into a cryogenic liquid or surface, and the frozen sample is then collected and packed into an EPR tube for analysis. The earliest RFQ instrument consisted of a hydraulic ram unit as a drive unit with direct spraying of the sample into a cryogenic liquid (nitrogen, isopentane or petroleum). Improvements to the RFQ technique have arisen from the design of new mixers in order to reduce both the volume and the mixing time. In addition, the cryogenic isopentane bath has been coupled to a filtering system or replaced by spraying the solution onto a surface that is frozen via thermal conductivity with a cryogenic liquid. In our work, we are developing a novel RFQ instrument which combines the freeze-quench technology with flashing capabilities to enable the studies of both thermally-activated and light-activated biological reactions. This instrument also uses a new rotating plate design based on magnetic couplings and removes the need for mechanical motorised rotation, which can otherwise be problematic at cryogenic temperatures.

Keywords: caged compounds, freeze-quench apparatus, photolysis, radicals

Procedia PDF Downloads 187

Authors: Peter Modregger, Özgül Öztürk

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Glass fabric reinforced thermoplastic (GFRT) are composite materials, which combine low weight and resilient mechanical properties rendering them especially suitable for automobile construction. However, defects in the glass fabric as well as in the polymer matrix can occur during manufacturing, which may compromise component lifetime or even safety. One type of these defects is local fiber shifts, which can be difficult to detect. Recently, we have experimentally demonstrated the reliable detection of local fiber shifts by X-ray scattering based on the edge-illumination (EI) principle. EI constitutes a novel X-ray imaging technique that utilizes two slit masks, one in front of the sample and one in front of the detector, in order to simultaneously provide absorption, phase, and scattering contrast. The principle of contrast formation is as follows. The incident X-ray beam is split into smaller beamlets by the sample mask, resulting in small beamlets. These are distorted by the interaction with the sample, and the distortions are scaled up by the detector masks, rendering them visible to a pixelated detector. In the experiment, the sample mask is laterally scanned, resulting in Gaussian-like intensity distributions in each pixel. The area under the curves represents absorption, the peak offset refraction, and the width of the curve represents the scattering occurring in the sample. Here, scattering is caused by the numerous glass fiber/polymer matrix interfaces. In our recent publication, we have shown that the standard deviation of the absorption and scattering values over a selected field of view can be used to distinguish between intact samples and samples with local fiber shift defects. The quantification of defect detection performance was done by using p-values (p=0.002 for absorption and p=0.009 for scattering) and contrast-to-noise ratios (CNR=3.0 for absorption and CNR=2.1 for scattering) between the two groups of samples. This was further improved for the scattering contrast to p=0.0004 and CNR=4.2 by utilizing a harmonic decomposition analysis of the images. Thus, we concluded that local fiber shifts can be reliably detected by the X-ray scattering contrasts provided by EI. However, a potential application in, for example, production monitoring requires fast data acquisition times. For the results above, the scanning of the sample masks was performed over 50 individual steps, which resulted in long total scan times. In this paper, we will demonstrate that reliable detection of local fiber shift defects is also possible by using single images, which implies a speed up of total scan time by a factor of 50. Additional performance improvements will also be discussed, which opens the possibility for real-time acquisition. This contributes a vital step for the translation of EI to industrial applications for a wide variety of materials consisting of numerous interfaces on the micrometer scale.

Keywords: defects in composites, X-ray scattering, local fiber shifts, X-ray edge Illumination

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Authors: Indira K., Valsamma Joseph, I. S. Bright

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Introduction :Biofuels could replace fossil fuels and reduce our carbon footprint on the planet by technological advancements needed for sustainable and economic fuel production. Micro algae have proven to be a promising source to meet the current energy demand because of high lipid content and production of high biomass rapidly. Marine diatoms, which are key contributors in the biofuel sector and also play a significant role in primary productivity and ecology with high biodiversity and genetic and chemical diversity, are less well understood than other microalgae for producing hydrocarbons. Method :The marine diatom samples selected for hydrocarbon analysis were a total of eleven, out of which 9 samples were from the culture collection of NCAAH, and the remaining two of them were isolated by serial dilution method to get a pure culture from a mixed culture of microalgae obtained from the various cruise stations (350&357) FORV Sagar Sampada along the west coast of India. These diatoms were mass cultured in F/2 media, and the biomass harvested. The crude extract was obtained from the biomass by homogenising with n-hexane, and the hydrocarbons was further obtained by passing the crude extract through 500mg Bonna Agela SPE column and the quantitative analysis was done by GCHRMS analysis using HP-5 column and Helium gas was used as a carrier gas(1ml/min). The injector port temperature was 2400C, the detector temperature was 2500C, and the oven was initially kept at 600C for 1 minute and increased to 2200C at the rate of 60C per minute, and the analysis of a mixture of long chain hydrocarbons was done .Results:In the qualitative analysis done, the most potent hydrocarbon was found to be Psammodictyon Panduriforme (NCAAH-9) with a hydrocarbon mass of 37.27mg/g of the biomass and 2.1% of the total biomass 0f 1.395g and the other potent producer is Biddulphia(NCAAH 6) with hydrocarbon mass of 25.4mg/g of biomass and percentage of hydrocarbon is 1.03%. In the quantitative analysis by GCHRMS, the long chain hydrocarbons found in most of the marine diatoms were undecane, hexadecane, octadecane 3ethyl 5,2 ethyl butyl, Eicosane7hexyl, hexacosane, heptacosane, heneicosane, octadecane 3 methyl, triacontane. The exact mass of the long chain hydrocarbons in all the marine diatom samples was found to be Nonadecane 12C191H40, Tritriacontane,13-decyl-13-heptyl 12C501H102, Octadecane,3ethyl-5-(2-ethylbutyl 12C261H54, tetratetracontane 12C441H89, Eicosane, 7-hexyl 12C261H54. Conclusion:All the marine diatoms screened produced long chain hydrocarbons which can be used as diesel fuel with good cetane value example, hexadecane, undecane. All the long chain hydrocarbons can further undergo catalytic cracking to produce short chain alkanes which can give good octane values and can be used as gasoline. Optimisation of hydrocarbon production with the most potent marine diatom yielded long chain hydrocarbons of good fuel quality.

Keywords: biofuel, hydrocarbons, marine diatoms, screening

Procedia PDF Downloads 46

Authors: Chandan Kundu, Sankar Bhattacharya

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A significant disadvantage of fossil fuel energy production is the considerable amount of carbon dioxide (CO₂) released, which is one of the contributors to climate change. Apart from environmental concerns, changing fossil fuel prices have pushed society gradually towards renewable energy sources in recent years. Biomass is a plentiful and renewable resource and a source of carbon. Recent years have seen increased research interest in generating fuels and chemicals from biomass. Unlike fossil-based resources, biomass is composed of lignocellulosic material, which does not contribute to the increase in atmospheric CO₂ over a longer term. These considerations contribute to the current move of the chemical industry from non-renewable feedstock to renewable biomass. This presentation focuses on generating bio-oil and two major platform chemicals that can potentially improve the environment. Thermochemical processes such as pyrolysis are considered viable methods for producing bio-oil and biomass-based platform chemicals. Fluidized bed reactors, on the other hand, are known to boost bio-oil yields during pyrolysis due to their superior mixing and heat transfer features, as well as their scalability. This review and the associated experimental work are focused on the thermochemical conversion of biomass to bio-oil and two high-value platform chemicals, Levoglucosenone (LGO) and 5-Chloromethyl furfural (5-CMF), in a fluidized bed reactor. These two active molecules with distinct features can potentially be useful monomers in the chemical and pharmaceutical industries since they are well adapted to the manufacture of biologically active products. This process took several meticulous steps. To begin, the biomass was delignified using a peracetic acid pretreatment to remove lignin. Because of its complicated structure, biomass must be pretreated to remove the lignin, increasing access to the carbohydrate components and converting them to platform chemicals. The biomass was then characterized by Thermogravimetric analysis, Synchrotron-based THz spectroscopy, and in-situ DRIFTS in the laboratory. Based on the results, a continuous-feeding fluidized bed reactor system was constructed to generate platform chemicals from pretreated biomass using hydrogen chloride acid-gas as a catalyst. The procedure also yields biochar, which has a number of potential applications, including soil remediation, wastewater treatment, electrode production, and energy resource utilization. Consequently, this research also includes a preliminary experimental evaluation of the biochar's prospective applications. The biochar obtained was evaluated for its CO₂ and steam reactivity. The outline of the presentation will comprise the following: Biomass pretreatment for effective delignification Mechanistic study of the thermal and thermochemical conversion of biomass Thermochemical conversion of untreated and pretreated biomass in the presence of an acid catalyst to produce LGO and CMF A thermo-catalytic process for the production of LGO and 5-CMF in a continuously-fed fluidized bed reactor and efficient separation of chemicals Use of biochar generated from the platform chemicals production through gasification

Keywords: biomass, pretreatment, pyrolysis, levoglucosenone

Procedia PDF Downloads 97

Authors: Christine Böckmann, Julia Rosemann

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We present an inversion algorithm that is used in the European Aerosol Lidar Network for the inversion of data collected with multi-wavelength Raman lidar. These instruments measure backscatter coefficients at 355, 532, and 1064 nm, and extinction coefficients at 355 and 532 nm. The algorithm is based on manually controlled inversion of optical data which allows for detailed sensitivity studies and thus provides us with comparably high quality of the derived data products. The algorithm allows us to derive particle effective radius, volume, surface-area concentration with comparably high confidence. The retrieval of the real and imaginary parts of the complex refractive index still is a challenge in view of the accuracy required for these parameters in climate change studies in which light-absorption needs to be known with high accuracy. Single-scattering albedo (SSA) can be computed from the retrieve microphysical parameters and allows us to categorize aerosols into high and low absorbing aerosols. From mathematical point of view the algorithm is based on the concept of using truncated singular value decomposition as regularization method. This method was adapted to work for the retrieval of the particle size distribution function (PSD) and is called hybrid regularization technique since it is using a triple of regularization parameters. The inversion of an ill-posed problem, such as the retrieval of the PSD, is always a challenging task because very small measurement errors will be amplified most often hugely during the solution process unless an appropriate regularization method is used. Even using a regularization method is difficult since appropriate regularization parameters have to be determined. Therefore, in a next stage of our work we decided to use two regularization techniques in parallel for comparison purpose. The second method is an iterative regularization method based on Pade iteration. Here, the number of iteration steps serves as the regularization parameter. We successfully developed a semi-automated software for spherical particles which is able to run even on a parallel processor machine. From a mathematical point of view, it is also very important (as selection criteria for an appropriate regularization method) to investigate the degree of ill-posedness of the problem which we found is a moderate ill-posedness. We computed the optical data from mono-modal logarithmic PSD and investigated particles of spherical shape in our simulations. We considered particle radii as large as 6 nm which does not only cover the size range of particles in the fine-mode fraction of naturally occurring PSD but also covers a part of the coarse-mode fraction of PSD. We considered errors of 15% in the simulation studies. For the SSA, 100% of all cases achieve relative errors below 12%. In more detail, 87% of all cases for 355 nm and 88% of all cases for 532 nm are well below 6%. With respect to the absolute error for non- and weak-absorbing particles with real parts 1.5 and 1.6 in all modes the accuracy limit +/- 0.03 is achieved. In sum, 70% of all cases stay below +/-0.03 which is sufficient for climate change studies.

Keywords: aerosol particles, inverse problem, microphysical particle properties, regularization

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Authors: Cyril O. Ehi-Eromosele, Ajayi Kayode

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The Li-rich layered metal oxides (LLO) are the most promising candidates for promising electrodes of high energy Li-ion battery (LIB). In literature, these electrode system has either been designed as a hetero-structure of the primary components (composite) or as a core-shell structure with improved electrochemistry reported for both configurations when compared with its primary components. With the on-going efforts to improve on the electrochemical performance of the LIB, it is important to investigate comparatively the structural and electrochemical characteristics of the core-shell like and ‘composite’ forms of these materials with the same compositions and synthesis conditions which could influence future engineering of these materials. Therefore, this study concerns the structural and electrochemical properties of the ‘composite’ and core-shell like LLO cathode materials with the same nominal composition of 0.5Li₂MnO₃-0.5LiNi₀.₅Mn₀.₃Co₀.₂O₂ (LiNi₀.₅Mn₀.₃Co₀.₂O₂ as core and Li₂MnO₃ as the shell). The results show that the core-shell sample (–CS) gave better electrochemical performance than the ‘composite’ sample (–C). Both samples gave the same initial charge capacity of ~300 mAh/g when cycled at 10 mA/g and comparable charge capacity (246 mAh/g for the –CS sample and 240 mAh/g for the –C sample) when cycled at 200 mA/g. However, the –CS sample gave a higher initial discharge capacity at both current densities. The discharge capacity of the –CS sample was 232 mAh/g and 164 mAh/g while the –C sample is 208 mAh/g and 143 mAh/g at the current densities of 10 mA/g and 200 mA/g, respectively. Electrochemical impedance spectroscopy (EIS) results show that the –CS sample generally exhibited a smaller resistance than the –C sample both for the uncycled and after 50th cycle. Detailed structural analysis is on-going, but preliminary results show that the –CS sample had bigger unit cell volume and a higher degree of cation mixing. The thermal stability of the –CS sample was higher than the –C sample. XPS investigation also showed that the pristine –C sample gave a more reactive surface (showing formation of carbonate species to a greater degree) which could result in the greater resistance seen in the EIS result. To reinforce the results obtained for the 0.5Li₂MnO₃-0.5LiNi₀.₅Mn₀.₃Co₀.₃O₂ composition, the same investigations were extended to another ‘composite’ and core-shell like LLO cathode materials also with the same nominal composition of 0.5Li₂MnO₃-0.5LiNi₀.₃Mn₀.₃Co₀.₃O₂. In this case, the aim was to determine the electrochemical performance of the material using a low Ni content (LiNi₀.₃Mn₀.₃Co₀.₃O₂) as the core to clarify the contributions of the core-shell configuration to the electrochemical performance of these materials. Ni-rich layered oxides show active catalytic surface leading to electrolyte oxidation resulting in poor thermal stability and cycle life. Here, the core-shell sample also gave better electrochemical performance than the ‘composite’ sample with 0.5Li₂MnO₃-0.5LiNi₀.₃Mn₀.₃Co₀.₃O₂ composition. Furthermore, superior electrochemical performance was also recorded for the core-shell like spinel modified LLO (0.5Li₂MnO₃-0.45LiNi₀.₅Mn₀.₃Co₀.₂O₂-0.05LiNi₀.₅Mn₁.₅O₄) when compared to the composite system. These results show that the core-shell configuration can generally be used to improve the structural and electrochemical properties of the LLO and spinel modified LLO materials.

Keywords: lithium-ion battery, lithium rich oxide cathode, core-shell structure, composite structure

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Authors: Marius Sebastian Secula, Andreea Vajda, Benoit Cagnon, Ioan Mamaliga

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One of the most important classes of pollutants is represented by dyes. The synthetic character and complex molecular structure make them more stable and difficult to be biodegraded in water. The treatment of wastewaters containing dyes in order to separate/degrade dyes is of major importance. Various techniques have been employed to remove and/or degrade dyes in water. Advanced oxidation processes (AOPs) are known as among the most efficient ones towards dye degradation. The aim of this work is to investigate the efficiency of a cheap Iron-impregnated activated carbon Fenton-like catalyst in order to degrade organic compounds in aqueous solutions. In the presented study an anionic dye, Indigo Carmine, is considered as a model pollutant. Various AOPs are evaluated for the degradation of Indigo Carmine to establish the effect of the prepared catalyst. It was found that the Iron(II)-embedded activated carbon composite enhances significantly the degradation process of Indigo Carmine. Using the wet impregnation procedure, 5 g of L27 AC material were contacted with Fe(II) solutions of FeSO4 precursor at a theoretical iron content in the resulted composite of 1 %. The L27 AC was impregnated for 3h at 45°C, then filtered, washed several times with water and ethanol and dried at 55 °C for 24 h. Thermogravimetric analysis, Fourier transform infrared, X-ray diffraction, and transmission electron microscopy were employed to investigate the structural, textural, and micromorphology of the catalyst. Total iron content in the obtained composites and iron leakage were determined by spectrophotometric method using phenantroline. Photo-catalytic tests were performed using an UV - Consulting Peschl Laboratory Reactor System. UV light irradiation tests were carried out to determine the performance of the prepared Iron-impregnated composite towards the degradation of Indigo Carmine in aqueous solution using different conditions (17 W UV lamps, with and without in-situ generation of O3; different concentrations of H2O2, different initial concentrations of Indigo Carmine, different values of pH, different doses of NH4-OH enhancer). The photocatalytic tests were performed after the adsorption equilibrium has been established. The obtained results emphasize an enhancement of Indigo Carmine degradation in case of the heterogeneous photo-Fenton process conducted with an O3 generating UV lamp in the presence of hydrogen peroxide. The investigated process obeys the pseudo-first order kinetics. The photo-Fenton degradation of IC was tested at different values of initial concentration. The obtained results emphasize an enhancement of Indigo Carmine degradation in case of the heterogeneous photo-Fenton process conducted with an O3 generating UV lamp in the presence of hydrogen peroxide. Acknowledgments: This work was supported by a grant of the Romanian National Authority for Scientific Research and Innovation, CNCS - UEFISCDI, project number PN-II-RU-TE-2014-4-0405.

Keywords: photodegradation, heterogeneous Fenton, anionic dye, carbonaceous composite, screening factorial design

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Authors: Hamid Reza Mahdipoor, Mehdi Bahrami, Mohammad Bodaghi, Seyed Ali Akbar Mansoori

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Nowadays, with stricter limitations to reduce emissions, considerable penalties are imposed if pollution limits are exceeded. Therefore, refineries, along with focusing on improving the quality of their products, are also focused on producing products with the least environmental impact. The duty of the sulfur recovery unit (SRU) is to convert H₂S gas coming from the upstream units to elemental sulfur and minimize the burning of sulfur compounds to SO₂. The Claus process is a common process for converting H₂S to sulfur, including a reaction furnace followed by catalytic reactors and sulfur condensers. In addition to a Claus section, SRUs usually consist of a tail gas treatment (TGT) section to decrease the concentration of SO₂ in the flue gas below the emission limits. To operate an SRU properly, the flow rate of combustion air to the reaction furnace must be adjusted so that the Claus reaction is performed according to stoichiometry. Accurate control of the air demand leads to an optimum recovery of sulfur during the flow and composition fluctuations in the acid gas feed. Therefore, the major control system in the SRU is the air demand control loop, which includes a feed-forward control system based on predetermined feed flow rates and a feed-back control system based on the signal from the tail gas online analyzer. The use of online analyzers requires compliance with the installation and operation instructions. Unfortunately, most of these analyzers in Iran are out of service for different reasons, like the low importance of environmental issues and a lack of access to after-sales services due to sanctions. In this paper, an SRU in Iran was simulated and calibrated using industrial experimental data. Afterward, the effect of the malfunction of the online analyzer on the performance of SRU was investigated using the calibrated simulation. The results showed that an increase in the SO₂ concentration in the tail gas led to an increase in the temperature of the reduction reactor in the TGT section. This increase in temperature caused the failure of TGT and increased the concentration of SO₂ from 750 ppm to 35,000 ppm. In addition, the lack of a control system for the adjustment of the combustion air caused further increases in SO₂ emissions. In some processes, the major variable cannot be controlled directly due to difficulty in measurement or a long delay in the sampling system. In these cases, a secondary variable, which can be measured more easily, is considered to be controlled. With the correct selection of this variable, the main variable is also controlled along with the secondary variable. This strategy for controlling a process system is referred to as inferential control" and is considered in this paper. Therefore, a sensitivity analysis was performed to investigate the sensitivity of other measurable parameters to input disturbances. The results revealed that the output temperature of the first Claus reactor could be used for inferential control of the combustion air. Applying this method to the operation led to maximizing the sulfur recovery in the Claus section.

Keywords: sulfur recovery, online analyzer, inferential control, SO₂ emission

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Authors: Benjamin Castillo, Luis Pastenes, Fernando Cordova

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The pathogen growth in animal source foods is a common problem in the food industry, causing monetary losses due to the spoiling of products or food intoxication outbreaks in the community. In this sense, the quality of the product is reflected by the population of deteriorating agents present in it, which are mainly bacteria. The factors which are likely associated with freshness in animal source foods are temperature and processing, storage, and transport times. However, the level of deterioration of products depends, in turn, on the characteristics of the bacterial population, causing the decomposition or spoiling, such as pH level and toxins. Knowing the growth dynamics of the agents that are involved in product contamination allows the monitoring for more efficient processing. This means better quality and reasonable costs, along with a better estimation of necessary time and temperature intervals for transport and storage in order to preserve product quality. The objective of this project is to design a secondary model that allows measuring the impact on temperature bacterial growth and the competition for pH adequacy and release of bacteriocins in order to describe such phenomenon and, thus, estimate food product half-life with the least possible risk of deterioration or spoiling. In order to achieve this objective, the authors propose an analysis of a three-dimensional ordinary differential which includes; logistic bacterial growth extended by the inhibitory action of bacteriocins including the effect of the medium pH; change in the medium pH levels through an adaptation of the Luedeking-Piret kinetic model; Bacteriocin concentration modeled similarly to pH levels. These three dimensions are being influenced by the temperature at all times. Then, this differential system is expanded, taking into consideration the variable temperature and the concentration of pulsed bacteriocins, which represent characteristics inherent of the modeling, such as transport and storage, as well as the incorporation of substances that inhibit bacterial growth. The main results lead to the fact that temperature changes in an early stage of transport increased the bacterial population significantly more than if it had increased during the final stage. On the other hand, the incorporation of bacteriocins, as in other investigations, proved to be efficient in the short and medium-term since, although the population of bacteria decreased, once the bacteriocins were depleted or degraded over time, the bacteria eventually returned to their regular growth rate. The efficacy of the bacteriocins at low temperatures decreased slightly, which equates with the fact that their natural degradation rate also decreased. In summary, the implementation of the mathematical model allowed the simulation of a set of possible bacteria present in animal based products, along with their properties, in various transport and storage situations, which led us to state that for inhibiting bacterial growth, the optimum is complementary low constant temperatures and the initial use of bacteriocins.

Keywords: bacterial growth, bacteriocins, mathematical modelling, temperature

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Authors: Cristina Opris, Bogdan Cojocaru, Madalina Tudorache, Simona M. Coman, Vasile I. Parvulescu, Camelia Bala, Bahir Duraki, Jeroen A. Van Bokhoven

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The tremendous achievements in the development of the society concretized by more sophisticated materials and systems are merely based on non-renewable resources. Consequently, after more than two centuries of intensive development, among others, we are faced with the decrease of the fossil fuel reserves, an increased impact of the greenhouse gases on the environment, and economic effects caused by the fluctuations in oil and mineral resource prices. The use of biomass may solve part of these problems, and recent analyses demonstrated that from the perspective of the reduction of the emissions of carbon dioxide, its valorization may bring important advantages conditioned by the usage of genetic modified fast growing trees or wastes, as primary sources. In this context, the abundance and complex structure of lignin may offer various possibilities of exploitation. However, its transformation in fuels or chemicals supposes a complex chemistry involving the cleavage of C-O and C-C bonds and altering of the functional groups. Chemistry offered various solutions in this sense. However, despite the intense work, there are still many drawbacks limiting the industrial application. Thus, the proposed technologies considered mainly homogeneous catalysts meaning expensive noble metals based systems that are hard to be recovered at the end of the reaction. Also, the reactions were carried out in organic solvents that are not acceptable today from the environmental point of view. To avoid these problems, the concept of this work was to investigate the synthesis of superparamagnetic core shell catalysts for the fragmentation of lignin directly in the aqueous phase. The magnetic nanoparticles were covered with a nanoshell of an oxide (niobia) with a double role: to protect the magnetic nanoparticles and to generate a proper (acidic) catalytic function and, on this composite, cobalt nanoparticles were deposed in order to catalyze the C-C bond splitting. With this purpose, we developed a protocol to prepare multifunctional and magnetic separable nano-composite Co@Nb2O5@Fe3O4 catalysts. We have also established an analytic protocol for the identification and quantification of the fragments resulted from lignin depolymerization in both liquid and solid phase. The fragmentation of various lignins occurred on the prepared materials in high yields and with very good selectivity in the desired fragments. The optimization of the catalyst composition indicated a cobalt loading of 4wt% as optimal. Working at 180 oC and 10 atm H2 this catalyst allowed a conversion of lignin up to 60% leading to a mixture containing over 96% in C20-C28 and C29-C37 fragments that were then completely fragmented to C12-C16 in a second stage. The investigated catalysts were completely recyclable, and no leaching of the elements included in the composition was determined by inductively coupled plasma optical emission spectrometry (ICP-OES).

Keywords: superparamagnetic core-shell catalysts, environmental production of fuels, renewable lignin, recyclable catalysts

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