Search results for: fischer tropsch reaction

Authors: Stephen O. Amiandamhen, Martina Meinken, Luvuyo Tyhoda

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The properties of Hemp (Cannabis sativa) in phosphate bonded composites were investigated in this research. Hemp hurds were collected from the Hemporium institute for research, South Africa. The hurds were air-dried and shredded using a hammer mill. The shives were screened into different particle sizes and were treated separately with 5% solution of acetic anhydride and sodium hydroxide. The binding matrix was prepared using a reactive magnesia, phosphoric acid, class S fly ash and unslaked lime. The treated and untreated hemp fibers were mixed thoroughly in different ratios with the inorganic matrix. Boric acid and excess water were used to retard and control the rate of the reaction and the setting of the binder. The Hemp composite was formed in a rectangular mold and compressed at room temperature at a pressure of 100KPa. After de-molding the composites, they were cured in a conditioning room for 96 h. Physical and mechanical tests were conducted to evaluate the properties of the composites. A central composite design (CCD) was used to determine the best conditions to optimize the performance of the composites. Thereafter, these combinations were applied in the production of the composites, and the properties were evaluated. Scanning electron microscopy (SEM) was used to carry out the advance examination of the behavior of the composites while X-ray diffractometry (XRD) was used to analyze the reaction pathway in the composites. The results revealed that all properties of phosphate bonded Hemp composites exceeded the LD-1 grade classification of particle boards. The proposed product can be used for ceiling, partitioning, wall claddings and underlayment.

Keywords: CCD, fly ash, magnesia, phosphate bonded hemp composites, phosphoric acid, unslaked lime

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Authors: Karl Owen L. Suan, Juliet Marie S. Lambayan, Floramay P. Salo-Curato

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Objective: To predict the outcome among patients admitted with community-acquired pneumonia (ages 3 months to 59 months old) admitted in Visayas Community Medical Center using the Respiratory Index of Severity in Children (RISC). Design: A cross-sectional study design was used. Setting: The study was done in Visayas Community Medical Center, which is a private tertiary level in Cebu City from January-June 2013. Patients/Participants: A total of 72 patients were initially enrolled in the study. However, 1 patient transferred to another institution, thus 71 patients were included in this study. Within 24 hours from admission, patients were assigned a RISC score. Statistical Analysis: Cohen’s kappa coefficient was used for inter-rater agreement for categorical data. This study used frequency and percentage distribution for qualitative data. Mean, standard deviation and range were used for quantitative data. To determine the relationship of each RISC score parameter and the total RISC score with the outcome, a Mann Whitney U Test and 2x2 Fischer Exact test for testing associations were used. A p value less of than 0.05 alpha was considered significant. Results: There was a statistical significance between RISC score and clinical outcome. RISC score of greater than 4 was correlated with intubation and/or mortality. Conclusion: The RISC scoring system is a simple combination of clinical parameters and a reliable tool that will help stratify patients aged 3 months to 59 months in predicting clinical outcome.

Keywords: RISC, clinical outcome, community-acquired pneumonia, patients

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Authors: Sarre Nzaba, Bulelwa Ntsendwana, Bekkie Mamba, Alex Kuvarega

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Elimination of toxic organic compounds from wastewater is currently one of the most important subjects in water pollution control. The discharge of azo dyes such as Brilliant black (BB) into the water bodies has carcinogenic and mutagenic effects on humankind and the ecosystem. Conventional water treatment techniques fail to degrade these dyes completely thereby posing more problems. Advanced oxidation processes (AOPs) are promising technologies in solving the problem. Anatase type nitrogen-platinum (N,Pt) co-doped TiO₂ photocatalyts were prepared by a modified sol-gel method using amine terminated polyamidoamine generation 1 (PG1) as a template and source of nitrogen. SEM/ EDX, TEM, XRD, XPS, TGA, FTIR, RS, PL and UV-Vis were used to characterize the prepared nanomaterials. The synthesized photocatalysts exhibited lower band gap energies as compared to the commercial TiO₂ revealing a shift in band gap towards the visible light absorption region. Photocatalytic activity of N,Pt co-doped TiO₂ was measured by the reaction of photocatalytic degradation of BB dye. Enhanced photodegradation efficiency of BB was achieved after 180 min reaction time with initial concentration of 50 ppm BB solution. This was attributed to the rod-like shape of the materials, larger surface area, and enhanced absorption of visible light induced by N,Pt co-doping. The co-doped N,Pt also exhibited pseudo-first order kinetic behaviour with half-life and rate constant of 0.37 min 0.1984 min⁻¹ and respectively. N doped TiO₂ and N,Pt co-doped TiO₂ exhibited enhanced photocatalytic performances for the removal of BB from water.

Keywords: N, Pt co-doped TiO₂, dendrimer, photodegradation, visible-light

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Authors: Muhammad SAFDAR, Mehmet Ozaslan, Musarrat Abbas Khan

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Babesiosis is a haemoparasitic disease due to the multiplication of protozoan’s parasite, Babesia ovis in the red blood cells of the host, and contributes numerous economical losses, including sheep and goat ruminants. The early identification and successful treatment of Babesia Ovis spp. belong to the key steps of control and health management of livestock resources. The objective of this study was to construct a polymerase chain reaction (PCR) based method for the detection of Babesia spp. in small ruminants and to determine the risk factors involved in the spreading of babesiosis infections. A total of 100 blood samples were collected from 50 sheep and 50 goats along with different areas of Muzaffargarh, Pakistan, from randomly selected herds. Data on the characteristics of sheep and goats were collected through questionnaires. Of 100 blood samples examined, 18 were positive for Babesia ovis upon microscopic studies, whereas 11 were positive for the presence of Babesia spp. by PCR assay. For the recognition of parasitic DNA, a set of 500bp oligonucleotide was designed by PCR amplification with sequence 18S rRNA gene for B. ovis. The prevalence of babesiosis in small ruminant’s sheep and goat detected by PCR was significantly higher in female animals (28%) than male herds (08%). PCR analysis of the reference samples showed that the detection limit of the PCR assay was 0.01%. Taken together, all data indicated that this PCR assay was a simple, fast, specific detection method for Babesia ovis species in small ruminants compared to other available methods.

Keywords: Babesia ovis, PCR amplification, 18S rRNA, sheep and goat

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Authors: Pradeepa Teegala, Ramreddy Chetteti

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This work emphasizes the effects of heat generation/absorption and Joule heating on chemically reacting micropolar fluid flow over a truncated cone with convective boundary condition. For this complex fluid flow problem, the similarity solution does not exist and hence using non-similarity transformations, the governing fluid flow equations along with related boundary conditions are transformed into a set of non-dimensional partial differential equations. Several authors have applied the spectral quasi-linearization method to solve the ordinary differential equations, but here the resulting nonlinear partial differential equations are solved for non-similarity solution by using a recently developed method called the spectral quasi-linearization method (SQLM). Comparison with previously published work on special cases of the problem is performed and found to be in excellent agreement. The influence of pertinent parameters namely Biot number, Joule heating, heat generation/absorption, chemical reaction, micropolar and magnetic field on physical quantities of the flow are displayed through graphs and the salient features are explored in detail. Further, the results are analyzed by comparing with two special cases, namely, vertical plate and full cone wherever possible.

Keywords: chemical reaction, convective boundary condition, joule heating, micropolar fluid, spectral quasilinearization method

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Authors: Nidhi S. Chandra, Veena Agrawal, Debprasad Chattopadhyay

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Background: Hepatitis E virus (HEV) is a major cause of acute viral hepatitis in developing countries. It spreads feco orally mainly due to contamination of drinking water by sewage. There is limited data on the genotypic comparison of HEV isolates from sewage water and humans. The aim of this study was to identify genotype and conduct phylogenetic analysis of HEV isolates from sewage water and humans. Materials and Methods: 14 sewage water and 60 serum samples from acute sporadic hepatitis E cases (negative for hepatitis A, B, C) were tested for HEV-RNA by nested polymerase chain reaction (RTnPCR) using primers designed with in RdRp (RNA dependent RNA polymerase) region of open reading frame-1 (ORF-1). Sequencing was done by ABI prism 310. The sequences (343 nucleotides) were compared with each other and were aligned with previously reported HEV sequences obtained from GeneBank, using Clustal W software. A Phylogenetic tree was constructed by using PHYLIP version 3.67 software. Results: HEV-RNA was detected in 49/ 60 (81.67%) serum and 5/14 (35.71%) sewage samples. The sequences obtained from 17 serums and 2 sewage specimens belonged to genotype I with 85% similarity and clustering with previously reported human HEV sequences from India. HEV isolates from human and sewage in North West India are genetically closely related to each other. Conclusion: These finding suggest that sewage acts as reservoir of HEV. Therefore it is important that measures are taken for proper waste disposal and treatment of drinking water to prevent outbreaks and epidemics due to HEV.

Keywords: hepatitis E virus, nested polymerase chain reaction, open reading frame-1, nucleotidies

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Authors: Fatemeh Saadat Ghareh Bagh, Srimanta Ray, Jerald Lalman

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Lignin, the largest inventory of organic carbon with a high caloric energy value is a major component in woody and non-woody biomass. In pulping mills, a large amount of the lignin is burned for energy. At the same time, the phenolic structure of lignin enables it to be converted to value-added compounds.This study has focused on extracting lignin from black liquor using deep eutectic solvents (DESs). Therefore, three choline chloride (ChCl)-DESs paired with lactic acid (LA) (1:11), oxalic acid.2H₂O (OX) (1:4), and malic acid (MA) (1:3) were synthesized at 90oC and atmospheric pressure. The kinetics of lignin recovery from black liquor using DES was investigated at three moderate temperatures (338, 353, and 368 K) at time intervals from 30 to 210 min. The extracted lignin (acid soluble lignin plus Klason lignin) was characterized by Fourier transform infrared spectroscopy (FTIR). The FTIR studies included comparing the extracted lignin with a model Kraft lignin. The extracted lignin was characterized spectrophotometrically to determine the acid soluble lignin (ASL) [TAPPI UM 250] fraction and Klason lignin was determined gravimetrically using TAPPI T 222 om02. The lignin extraction reaction using DESs was modeled by first-order reaction kinetics and the activation energy of the process was determined. The ChCl:LA-DES recovered lignin was 79.7±2.1% at 368K and a DES:BL ratio of 4:1 (v/v). The quantity of lignin extracted for the control solvent, [emim][OAc], was 77.5+2.2%. The activation energy measured for the LA-DES system was 22.7 KJ mol⁻¹, while the activation energy for the OX-DES and MA-DES systems were 7.16 KJ·mol⁻¹ and 8.66 KJ·mol⁻¹ when the total lignin recovery was 75.4 ±0.9% and 62.4 ±1.4, % respectively.

Keywords: black liquor, deep eutectic solvents, kinetics, lignin

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Authors: Putri Mentari Racharjo

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The development of current technology is simplifying globalization process. An easier globalization process and mobilization are increasing interactions among individuals and societies in different countries. It is also easier for foreign culture to enter a country and create changes to the society. Differences brought by foreign culture will most likely affect any society. It will be easier for heterogeneous society to accept new culture, considering that they have various cultures, and they are used to differences. So it will be easier for a heterogeneous society to accept new culture as long as the culture is not contrary to their essential values. However for a homogenous society, where they have only one language and culture, it will take a longer adjustment time to fully accept the new culture. There will be a tendency for homogenous societies to react in a more negative way to new culture. Greece and South Korea are the examples for homogeneous societies. Greece, a destination country for immigrants, is having a hard time adjusting themselves to accept many immigrants with many cultures. There are various discrimination cases of immigrants in Greece, when the Greek society cannot fully accept the new culture brought by immigrants. South Korea, a newly popular country with K-pop and K-dramas, is attracting people from all over the world to come to South Korea. However a homogenous South Korean society is also having a hard time to fully accept foreign cultures, resulting in many discrimination cases based on race and culture in South Korea. With a qualitative method through a case study and literature review, this article will discuss about Greek and South Korean societies reaction to new cultures as an effect of globalization.

Keywords: foreign culture, globalization, greece, homogenous society, South Korea

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Authors: Nabil A. Albaser

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Background: There is a serious problem with adverse drug reactions (ADRs) everywhere, including Yemen. Since it helps with the detection, assessment, reporting and prevention of ADRs, pharmacovigilance (PV) is an essential part of the healthcare system. The unbiased reporting of ADRs remains the foundation of PV. Students majoring in healthcare should acquire the knowledge and skills necessary to conduct PV in a range of clinical settings. The primary objective of this study was to evaluate the understanding and attitudes of final-year Pharmacy, Nursing, and Midwifery students at Al-Razi University in Sana'a, Yemen, regarding PV and ADRs reporting. Methods: The study followed descriptive cross-sectional approach. A validated, self-administered questionnaire with three parts—demographic information, knowledge, and perceptions of Pharmacovigilance was online distributed to final-year Pharmacy, Nursing, and Midwifery students. The questionnaire was given to 175 students; 122 of them responded with a percentage (69.7%). Results: The majority of respondents were male (79.5%). More than the tow-third of the students, 68.9%, were beyond the age of 23. Although the majority of students, 80%, heard about the terms of ADRs and PV, but only 50% and 57.4% of the respondents, respectively, could define the both terms correctly. However, only 11.48 % of them, nevertheless, took a PV course. More than a half of them (56.6%) had a positive perceptions towards pharmacovigilance and ADR reporting and had a moderate degree of knowledge (68.9%). Conclusion: The study demonstrated that the participants lacked sufficient knowledge of pharmacovigilance and ADR reporting. They showed a moderate level of understanding of reporting ADRs as well as a favorable opinion of dealing with and reporting ADRs. Yemen's health care curriculum should include lessons on pharmacovigilance.

Keywords: adverse drug reaction reporting, pharmacovigilance, yemen, knowlegde

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Authors: Manal Kamel, Sara Maher, Hanan El Baz, Faten Salah, Omar Sayyouh, Zeinab Demerdash

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In the recent COVID 19 pandemic, experts of public health have emphasized testing, tracking infected people, and tracing their contacts as an effective strategy to reduce the spread of the virus. Development of rapid and sensitive diagnostic assays to replace reverse transcription polymerase chain reaction (RT-PCR) is mandatory..Our innovative test strip relying on the application of nanoparticles conjugated to recombinant nanobodies for SARS-COV-2 spike protein (S1) & angiotensin-converting enzyme 2 (that is responsible for the virus entry into host cells) for rapid detection of SARS-COV-2 spike protein (S1) in saliva or sputum specimens. Comparative tests with RT-PCR will be held to estimate the significant effect of using COVID 19 nanobodies for the first time in the development of lateral flow test strip. The SARS-CoV-2 S1 (3 ng of recombinant proteins) was detected by our developed LFIA in saliva specimen of COVID-19 Patients No cross-reaction was detected with Middle East respiratory syndrome coronavirus (MERS-CoV) or SARS- CoV antigens..Our developed system revealed 96 % sensitivity and 100% specificity for saliva samples compared to 89 % and 100% sensitivity and specificity for nasopharyngeal swabs. providing a reliable alternative for the painful and uncomfortable nasopharyngeal swab process and the complexes, time consuming PCR test. An increase in testing compliances to be expected.

Keywords: COVID 19, diagnosis, LFIA, nanobodies, ACE2

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Authors: Parth Mehta, Vedasri Bai Khavala, Prabhu Rajagopal, Tiju Thomas

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There is an increasing need for alternative clean fuels, and hydrogen (H₂) has long been considered a promising solution with a high calorific value (142MJ/kg). However, the storage of H₂ and expensive processes for its generation have hindered its usage. Sodium borohydride (NaBH₄) can potentially be used as an economically viable means of H₂ storage. Thus far, there have been attempts to optimize the life of NaBH₄ (half-life) in aqueous media by stabilizing it with sodium hydroxide (NaOH) for various pH values. Other reports have shown that H₂ yield and reaction kinetics remained constant for all ratios of H₂O to NaBH₄ > 30:1, without any acidic catalysts. Here we highlight the importance of pH and H₂O: NaBH₄ ratio (80:1, 40:1, 20:1 and 10:1 by weight), for NaBH₄ stabilization (half-life reaction time at room temperature) and corrosion minimization of H₂ reactor components. It is interesting to observe that at any particular pH>10 (e.g., pH = 10, 11 and 12), the H₂O: NaBH₄ ratio does not have the expected linear dependence with stability. On the contrary, high stability was observed at the ratio of 10:1 H₂O: NaBH₄ across all pH>10. When the H₂O: NaBH₄ ratio is increased from 10:1 to 20:1 and beyond (till 80:1), constant stability (% degradation) is observed with respect to time. For practical usage (consumption within 6 hours of making NaBH₄ solution), 15% degradation at pH 11 and NaBH₄: H₂O ratio of 10:1 is recommended. Increasing this ratio demands higher NaOH concentration at the same pH, thus requiring a higher concentration or volume of acid (e.g., HCl) for H₂ generation. The reactions are done with tap water to render the results useful from an industrial standpoint. The observed stability regimes are rationalized based on complexes associated with NaBH₄ when solvated in water, which depend sensitively on both pH and NaBH₄: H₂O ratio.

Keywords: hydrogen, sodium borohydride, stability optimization, H₂O:NaBH₄ ratio

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Authors: Pavel V. Balabanov, Daria A. Liubimova, Aleksandr P. Savenkov

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The increase of technogenic and natural accidents, accompanied by air pollution, for example, by combustion products, leads to the necessity of respiratory protection. This work is devoted to the development of a calorimetric method and a device which allow investigating quickly the kinetics of carbon dioxide sorption by chemo-sorbents on the base of potassium superoxide in order to assess the protective properties of respiratory protective closed-circuit apparatus. The features of the traditional approach for determining the sorption properties in a thin layer of chemo-sorbent are described, as well as methods and devices, which can be used for the sorption kinetics study. The authors of the paper developed an approach (as opposed to the traditional approach) based on the power measurement of internal heat sources in the chemo-sorbent layer. The emergence of the heat sources is a result of the exothermic reaction of carbon dioxide sorption. This approach eliminates the necessity of chemical analysis of samples and can significantly reduce the time and material expenses during chemo-sorbents testing. The error of determining the volume fraction of adsorbed carbon dioxide by the developed method does not exceed 12%. Taking into account the efficiency of the method, we consider that it is a good alternative to traditional methods of chemical analysis under the assessment of the protection sorbents quality.

Keywords: carbon dioxide chemisorption, exothermic reaction, internal heat sources, respiratory protective apparatus

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Authors: Garima, S. Pushpavanam

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In this work, analysis of an Aqueous two-phase (polymer-salt) system for extraction of sunset yellow dye is carried out. A polymer-salt ATPS i.e.; Polyethylene glycol-600 and anhydrous sodium sulfate is used for the extraction. Conditions are chosen to ensure that the extraction results in a concentration of the dye in one of the phases. The dye has a propensity to come to the Polyethylene glycol-600 phase. This extracted sunset yellow dye is degraded photo catalytically into less harmful components. The cloud point method was used to obtain the binodal curve of ATPS. From the binodal curve, the composition of salt and Polyethylene glycol -600 was chosen such that the volume of Polyethylene glycol-600 rich phase is low. This was selected to concentrate the dye from a dilute solution in a large volume of contaminated solution into a small volume. This pre-concentration step provides a high reaction rate for photo catalytic degradation reaction. Experimentally the dye is extracted from the salt phase to Polyethylene glycol -600 phase in batch extraction. This was found to be very fast and all dye was extracted. The concentration of sunset yellow dye in salt and polymer phase is measured at 482nm by ultraviolet-visible spectrophotometry. The extraction experiment in micro channels under stratified flow is analyzed to determine factors which affect the dye extraction. Focus will be on obtaining slug flow by adding nanoparticles in micro channel. The primary aim is to exploit the fact that slug flow will help improve mass transfer rate from one phase to another through internal circulation in dispersed phase induced by shear.

Keywords: aqueous two phase system, binodal curve, extraction, sunset yellow dye

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Authors: Paola Leon, Hugo Garcia, Adan Leon, Samuel Munoz

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The enhanced oil recovery by steam injection was considered a process that only generated physical recovery mechanisms. However, there is evidence of the occurrence of a series of chemical reactions, which are called aquathermolysis, which generates hydrogen sulfide, carbon dioxide, methane, and lower molecular weight hydrocarbons. These reactions can be favored by the addition of a catalyst during steam injection; in this way, it is possible to generate the original oil in situ upgrading through the production increase of molecules of lower molecular weight. This additional effect could increase the oil recovery factor and reduce costs in transport and refining stages. Therefore, this research has focused on the experimental evaluation of the catalytic aquathermolysis on a Colombian heavy oil with 12,8°API. The effects of three different catalysts, reaction time, and temperature were evaluated in a batch microreactor. The changes in the Colombian heavy oil were quantified through nuclear magnetic resonance 1H-NMR. The relaxation times interpretation and the absorption intensity allowed to identify the distribution of the functional groups in the base oil and upgraded oils. Additionally, the average number of aliphatic carbons in alkyl chains, the number of substituted rings, and the aromaticity factor were established as average structural parameters in order to simplify the samples' compositional analysis. The first experimental stage proved that each catalyst develops a different reaction mechanism. The aromaticity factor has an increasing order of the salts used: Mo > Fe > Ni. However, the upgraded oil obtained with iron naphthenate tends to form a higher content of mono-aromatic and lower content of poly-aromatic compounds. On the other hand, the results obtained from the second phase of experiments suggest that the upgraded oils have a smaller difference in the length of alkyl chains in the range of 240º to 270°C. This parameter has lower values at 300°C, which indicates that the alkylation or cleavage reactions of alkyl chains govern at higher reaction temperatures. The presence of condensation reactions is supported by the behavior of the aromaticity factor and the bridge carbons production between aromatic rings (RCH₂). Finally, it is observed that there is a greater dispersion in the aliphatic hydrogens, which indicates that the alkyl chains have a greater reactivity compared to the aromatic structures.

Keywords: catalyst, upgrading, aquathermolysis, steam

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Authors: Anıl Dinçer, Dilek Duranoğlu

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Ketones, which are widely used as solvent and chemical intermediates in chemical process industry, are commercially produced by using catalytic dehydrogenation of secondary alcohols at higher temperature (300-500ºC), and pressure (1-5 bar). Although it is possible to obtain high conversion values (60-87%) via gas phase catalytic dehydrogenation, working high temperature and pressure can result in side reactions and shorten the catalyst life. In order to overcome these challenges, catalytic dehydrogenation in the presence of an appropriate liquid solvent has been started to use. Hence, secondary alcohols can be converted to respective ketones at relatively low temperature (150-200ºC) under atmospheric pressure. In this study, methyl ethyl ketone and acetone was produced via catalytic dehydrogenation of appropriate secondary alcohols (isopropyl alcohol and sec-butyl alcohol) in the presence of liquid solvent at 160-190ºC. Obtained methyl ethyl ketone and acetone were analyzed by using FTIR and GC spectrometer. Effects of temperature, amount of catalyst and solvent on conversion and reaction rate were investigated. Optimum process conditions, which gave high conversion and reaction rate, were determined. According to GC results, 70% of secondary butyl alcohol and 42% of isopropyl alcohol was converted to related ketone (methyl ethyl ketone and acetone, respectively) at optimum process conditions. After distillation, 99.13% methyl ethyl ketone and 99.20% acetone was obtained. Consequently, liquid phase dehydrogenation process, which can compete with commercial gas phase process, was developed.

Keywords: dehydrogenation, liquid phase, methyl ethyl ketone, secondary alcohol

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Authors: V. Viswanathan, Md. Irshad Ahmad, Prashant K. Singh, Nayeem Ahmad, Pradeep Sharma, Sujata Sharma, Tej P Singh

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Lactoperoxidase (LPO) is a heme containing mammalian enzyme which uses hydrogen peroxide (H2O2) to catalyze the conversion of substrates into oxidized products. LPO is found in body fluids and tissues such as milk, saliva, tears, mucosa and other body secretions. The previous structural studies have shown that LPO converts substrates, thiocyanate (SCN‾) and iodide (I‾) ions into oxidized products, hypothiocyanite (OSCN‾) and hypoiodite (IO‾) ions, respectively. We report here a new structure of the complex of LPO with an oxidized product, nitrite (NO2‾). This product was generated from NO using the two step reaction of LPO by adding hydrogen peroxide (H2O2) in the solution of LPO in 0.1M phosphate buffer at pH 6.8 as the first step. In the second step, NO gas was added to the above mixture. This was crystallized using 20% (w/v) PEG-3350 and 0.2M ammonium iodide at pH 6.8. The structure determination showed the presence of NO2‾ ion in the distal heme cavity of the substrate binding site of LPO. The structure also showed that the propionate group, which is linked to pyrrole ring D of the heme moiety, was disordered. Similarly, the side chain of Asp108, which is covalently linked to heme moiety, was also split into two components. As a result of these changes, the conformation of the side chain of Arg255 was altered, allowing it to form new interactions with the disordered carboxylic group of propionate moiety. These structural changes are indicative of an intermediate state in the catalytic reaction pathway of LPO.

Keywords: lactoperoxidase, structure, nitric oxide, nitrite ion, intermediate, complex

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Authors: Jacintha Menezes, Ramalingam Dharmalingam, Palaiahnakote Shivakumara

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In the recent years, Omani acid lime cultivation and production has been affected by Citrus greening or Huanglongbing (HLB) disease. HLB disease is one of the most destructive diseases for citrus, with no remedies or countermeasures to stop the disease. Currently used Polymerase chain reaction (PCR) and enzyme-linked immunosorbent assay (ELISA) HLB detection tests require lengthy and labor-intensive laboratory procedures. Furthermore, the equipment and staff needed to carry out the laboratory procedures are frequently specialized hence making them a less optimal solution for the detection of the disease. The current research uses hyperspectral imaging technology for automatic detection of citrus trees with HLB disease. Omani citrus tree leaf images were captured through portable Specim IQ hyperspectral camera. The research considered healthy, nutrition deficient, and HLB infected leaf samples based on the Polymerase chain reaction (PCR) test. The highresolution image samples were sliced to into sub cubes. The sub cubes were further processed to obtain RGB images with spatial features. Similarly, RGB spectral slices were obtained through a moving window on the wavelength. The resized spectral-Spatial RGB images were given to Convolution Neural Networks for deep features extraction. The current research was able to classify a given sample to the appropriate class with 92.86% accuracy indicating the effectiveness of the proposed techniques. The significant bands with a difference in three types of leaves are found to be 560nm, 678nm, 726 nm and 750nm.

Keywords: huanglongbing (HLB), hyperspectral imaging (HSI), · omani citrus, CNN

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Authors: Laura Dembovska, Diana Bajare, Ina Pundiene, Daira Erdmane

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The aim of this research is to estimate effect of pozzolanic substitutes and their combination on the hydration heat and final strength of high performance concrete. Ternary cementitious systems with different ratios of ordinary Portland cement, silica fume and calcined clay were investigated. Local illite clay was calcined at temperature 700oC in rotary furnace for 20 min. It has been well recognized that the use of pozzolanic materials such as silica fume or calcined clay are recommended for high performance concrete for reduction of porosity, increasing density and as a consequence raising the chemical durability of the concrete. It has been found, that silica fume has a superior influence on the strength development of concrete, but calcined clay increase density and decrease size of dominating pores. Additionally it was found that the rates of pozzolanic reaction and calcium hydroxide consumption in the silica fume-blended cement pastes are higher than in the illite clay-blended cement pastes, it strongly depends from the amount of pozzolanic substitutes which are used. If the pozzolanic reaction is dominating then amount of Ca(OH)2 is decreasing. The identity and the amount of the phases present were determined from the thermal analysis (DTA) data. The hydration temperature of blended cement pastes was measured during the first 24 hours. Fresh and hardened concrete properties were tested. Compressive strength was determined and differential thermal analysis (DTA) was conducted of specimens at the age of 3, 14, 28 and 56 days.

Keywords: high performance concrete, pozzolanic additives, silica fume, ternary systems

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Authors: Renata De Toledo Cintra, Bruno Ramos, Douglas Gouvêa

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There is a huge global concern due to the emission of greenhouse gases, consequent environmental problems, and the increase in the average temperature of the planet, caused mainly by fossil fuels, petroleum derivatives represent a big part. One of the main greenhouse gases, in terms of volume, is CO₂. Recovering a part of this product through chemical reactions that use sunlight as an energy source and even producing renewable fuel (such as ethane, methane, ethanol, among others) is a great opportunity. The process of artificial photosynthesis, through the conversion of CO₂ and H₂O into organic products and oxygen using a metallic oxide catalyst, and incidence of sunlight, is one of the promising solutions. Therefore, this research is of great relevance. To this reaction take place efficiently, an optimized reactor was developed through simulation and prior analysis so that the geometry of the internal channel is an efficient route and allows the reaction to happen, in a controlled and optimized way, in flow continuously and offering the least possible resistance. The design of this reactor prototype can be made in different materials, such as polymers, ceramics and metals, and made through different processes, such as additive manufacturing (3D printer), CNC, among others. To carry out the photocatalysis in the reactors, different types of catalysts will be used, such as ZnO deposited by spray pyrolysis in the lighting window, probably modified ZnO, TiO₂ and modified TiO₂, among others, aiming to increase the production of organic molecules, with the lowest possible energy.

Keywords: artificial photosynthesis, CO₂ reduction, photocatalysis, photoreactor design, 3D printed reactors, solar fuels

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Authors: Ndana Mohammed, Abdullahi Musa Sabo

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The oils used in this work were extracted from seeds of Ricinuscommunis, Heaveabrasiliensis, Gossypiumhirsutum, Azadirachtaindica, Glycin max and Jatrophacurcasby solvent extraction method using n-hexane, and gave the yield of 48.00±0.00%, 44.30±0.52%, 45.50±0.64%, 47.60±0.51%, 41.50±0.32% and 46.50±0.71% respectively. However these feed stocks are highly challenging to trans-esterification reaction because they were found to contain high amount of free fatty acids (FFA) (6.37±0.18, 17.20±0.00, 6.14±0.05, 8.60±0.14, 5.35±0.07, 4.24±0.02mgKOH/g) in order of the above. As a result, two-stage trans-esterification reactions process was used to produce biodiesel; Acid esterification was used to reduce high FFA to 1% or less, and the second stage involve the alkaline trans-esterification/optimization of process condition to obtain high yield quality biodiesel. The salient features of this study include; characterization of oils using AOAC, AOCS standard methods to reveal some properties that may determine the viability of sample seeds as potential feed stocks for biodiesel production, such as acid value, saponification value, Peroxide value, Iodine value, Specific gravity, Kinematic viscosity, and free fatty acid profile. The optimization of process parameters in biodiesel production was investigated. Different concentrations of alkaline catalyst (KOH) (0.25, 0.5, 0.75, 1.0 and 1.50w/v, methanol/oil molar ratio (3:1, 6:1, 9:1, 12:1, and 15:1), reaction temperature (500 C, 550 C, 600 C, 650 C, 700 C), and the rate of stirring (150 rpm,225 rpm,300 rpm and 375 rpm) were used for the determination of optimal condition at which maximum yield of biodiesel would be obtained. However, while optimizing one parameter other parameters were kept fixed. The result shows the optimal biodiesel yield at a catalyst concentration of 1%, methanol/oil molar ratio of 6:1, except oil from ricinuscommunis which was obtained at 9:1, the reaction temperature of 650 C was observed for all samples, similarly the stirring rate of 300 rpm was also observed for all samples except oil from ricinuscommunis which was observed at 375 rpm. The properties of biodiesel fuel were evaluated and the result obtained conformed favorably to ASTM and EN standard specifications for fossil diesel and biodiesel. Therefore biodiesel fuel produced can be used as substitute for fossil diesel. The work also reports the result of the study on the evaluation of the effect of the biodiesel storage on its physicochemical properties to ascertain the level of deterioration with time. The values obtained for the entire samples are completely out of standard specification for biodiesel before the end of the twelve months test period, and are clearly degraded. This suggests the biodiesels from oils of Ricinuscommunis, Heaveabrasiliensis, Gossypiumhirsutum, Azadirachtaindica, Glycin max and Jatrophacurcascannot be stored beyond twelve months.

Keywords: biodiesel, characterization, esterification, optimization, transesterification

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Authors: Yi-cheng Chen, Ming-jum Guo, Yang-ru Chen

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Background and Objective: For safety and fair during basketball competition, FIBA proposes the definite level of physical functions in wooden surface system (WSS). There are existing various between different systems in indoor-stadium, so the aim of this study want to know how many effects in different WSS, especially for effects of ground reaction force(GRF) when player jumped. Materials and Methods: 12 participants acted counter-movement jump (CMJ) on 7 different surfaces, include 6 WSSs by 3 types rubber shock absorber pad (SAP) on cross or parallel fixed, and 1 rigid ground. GRFs of takeoff and landing had been recorded from an AMTI force platform when all participants acted vertical CMJs by counter-balance design. All data were analyzed using the one-way ANOVA to evaluate whether the test variable differed significantly between surfaces. The significance level was set at α=0.05. Results: There were non-significance in GRF between surfaces when participants taken off. For GRF of landing, we found WSS with cross fixed SAP are harder than parallel fixed. Although there were also non-significance when participant was landing on cross or parallel fixed surfaces, but there have test variable differed significantly between WSS with parallel fixed to rigid ground. In the study, landing to WSS with the hardest SAP, the GRF also have test variable differed significantly to other WSS. Conclusion: Although official basketball competition is in the WSS certificated by FIBA, there are also exist the various in GRF under takeoff or landing, any player must to warm-up before game starting. Especially, there is unsafe situation when play basketball on uncertificated WSS.

Keywords: wooden surface system, counter-movement jump, ground reaction force, shock absorber pad

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Authors: Erica T. R. Mendonça, Caroline M. B. de Araujo, Filho, Osvaldo Chiavone, Sobrinho, Maurício A. da Motta

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Oil and gas exploration is an essential activity for modern society, although the supply of its global demand has caused enough damage to the environment, mainly due to produced water generation, which is an effluent associated with the oil and gas produced during oil extraction. It is the aim of this study to evaluate the treatment of produced water, in order to reduce its oils and greases content (OG), by using flotation as a pre-treatment, combined with oxidation for the remaining organic load degradation. Thus, there has been tested Advanced Oxidation Process (AOP) using both Fenton and photo-Fenton reactions, as well as a chemical oxidation treatment using sodium ferrate(VI), Na₂[FeO₄], as a strong oxidant. All the studies were carried out using real samples of produced water from petroleum industry. The oxidation process using ferrate(VI) ion was studied based on factorial experimental designs. The factorial design was used in order to study how the variables pH, temperature and concentration of Na₂[FeO₄] influences the O&G levels. For the treatment using ferrate(VI) ion, the results showed that the best operating point is obtained when the temperature is 28 °C, pH 3, and a 2000 mg.L^-1 solution of Na₂[FeO₄] is used. This experiment has achieved a final O&G level of 4.7 mg.L^-1, which means 94% percentage removal efficiency of oils and greases. Comparing Fenton and photo-Fenton processes, it was observed that the Fenton reaction did not provide good reduction of O&G (around 20% only). On the other hand, a degradation of approximately 80.5% of oil and grease was obtained after a period of seven hours of treatment using photo-Fenton process, which indicates that the best process combination has occurred between the flotation and the photo-Fenton reaction using solar radiation, with an overall removal efficiency of O&G of approximately 89%.

Keywords: advanced oxidation process, ferrate (VI) ion, oils and greases removal, produced water treatment

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Authors: Y. S. Shen, B. H. Liao

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This study aimed to develop the design equation of a laminar-falling-film-slurry (LFFS) type photoreactor for the treatment of organic wastewaters containing isopropyl alcohol (IPA) by VUV-based advanced oxidation processes (AOPs). The photoreactor design equations were established by combining with the chemical kinetics of the photocatalytic system, light absorption model within the photoreactor, and was used to predict the decomposition of IPA in aqueous solutions in the photoreactors of different geometries at various operating conditions (volumetric flow rate, oxidants, catalysts, solution pH values, UV light intensities, and initial concentration of pollutants) to verify its rationality and feasibility. By the treatment of the LFFS-VUV only process, it was found that the decomposition rates of IPA in aqueous solutions increased with the increase of volumetric flow rate, VUV light intensity, dosages of TiO2 and H2O2. The removal efficiencies of IPA by photooxidation processes were in the order: VUV/H2O2>VUV/TiO2/H2O2>VUV/TiO2>VUV only. In VUV, VUV/H2O2, VUV/TiO2/H2O2 processes, integrating with the reaction kinetic equations of IPA, the mass conservation equation and the linear light source model, the photoreactor design equation can reasonably to predict reaction behaviors of IPA at various operating conditions and to describe the concentration distribution profiles of IPA within photoreactors.The results of this research can be useful basis for the future application of the homogeneous and heterogeneous VUV-based advanced oxidation processes.

Keywords: isopropyl alcohol, photoreactor design, VUV, AOPs

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Authors: Moulay Driss Mellaoui, Abdallah Imjjad, Rachid Boutiddar, Haydar Mohammad-Salim, Nivedita Acharjee, Hassan Bourzi, Souad El Issami, Khalid Abbiche, Hanane Zejli

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We have investigated the underlying molecular processes involved in the [3+2] cycloaddition (32CA) reactions between N-methyl-C-(2-furyl) nitrone and three acetylene derivatives: 4b, 5b, and 6b. For this investigation, we utilized molecular electron density theory (MEDT) and density functional theory (DFT) methods at the B3LYP-D3/6 31G (d) computational level. These 32CA reactions, which exhibit a zwitterionic (zw-type) nature, proceed through a one-step mechanism with activation enthalpies ranging from 8.80 to 14.37 kcal mol−1 in acetonitrile and ethanol solvents. When the nitrone reacts with phenyl methyl propiolate (4b), two regioisomeric pathways lead to the formation of two products: P1,5-4b and P1,4-4b. On the other hand, when the nitrone reacts with dimethyl acetylene dicarboxylate (5b) and acetylene dicarboxylic acid (but-2-ynedioic acid) (6b), it results in the formation of a single product. Through topological analysis, we can categorize the nitrone as a zwitterionic three-atom component (TAC). Furthermore, the analysis of conceptual density functional theory (CDFT) indices classifies the 32CA reactions of the nitrone with 4b, 5b, and 6b as forward electron density flux (FEDF) reactions. The study of bond evolution theory (BET) reveals that the formation of new C-C and C-O covalent bonds does not initiate in the transition states, as the intermediate stages of these reactions display pseudoradical centers of the atoms already involved in bonding.

Keywords: 4-isoxazoline, DFT/B3LYP-D3, regioselectivity, cycloaddition reaction, MEDT, ELF

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Authors: Ankita Jadon, Sidi Souvi, Nathalie Girault, Denis Petitprez

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Safety requirements for Generation IV nuclear reactor designs, especially the new generation sodium-cooled fast reactors (SFR) require a risk-informed approach to model severe accidents (SA) and their consequences in case of outside release. In SFRs, aerosols are produced during a core disruptive accident when primary system sodium is ejected into the containment and burn in contact with the air; producing sodium aerosols. One of the key aspects of safety evaluation is the in-containment sodium aerosol behavior and their interaction with fission products. The study of the effects of sodium fires is essential for safety evaluation as the fire can both thermally damage the containment vessel and cause an overpressurization risk. Besides, during the fire, airborne fission product first dissolved in the primary sodium can be aerosolized or, as it can be the case for fission products, released under the gaseous form. The objective of this work is to study the interactions between sodium aerosols and fission products (Iodine, toxic and volatile, being the primary concern). Sodium fires resulting from an SA would produce aerosols consisting of sodium peroxides, hydroxides, carbonates, and bicarbonates. In addition to being toxic (in oxide form), this aerosol will then become radioactive. If such aerosols are leaked into the environment, they can pose a danger to the ecosystem. Depending on the chemical affinity of these chemical forms with fission products, the radiological consequences of an SA leading to containment leak tightness loss will also be affected. This work is split into two phases. Firstly, a method to theoretically understand the kinetics and thermodynamics of the heterogeneous reaction between sodium aerosols and fission products: I2 and HI are proposed. Ab-initio, density functional theory (DFT) calculations using Vienna ab-initio simulation package are carried out to develop an understanding of the surfaces of sodium carbonate (Na2CO3) aerosols and hence provide insight on its affinity towards iodine species. A comprehensive study of I2 and HI adsorption, as well as bicarbonate formation on the calculated lowest energy surface of Na2CO3, was performed which provided adsorption energies and description of the optimized configuration of adsorbate on the stable surface. Secondly, the heterogeneous reaction between (I2)g and Na2CO3 aerosols were investigated experimentally. To study this, (I2)g was generated by heating a permeation tube containing solid I2, and, passing it through a reaction chamber containing Na2CO3 aerosol deposit. The concentration of iodine was then measured at the exit of the reaction chamber. Preliminary observations indicate that there is an effective uptake of (I2)g on Na2CO3 surface, as suggested by our theoretical chemistry calculations. This work is the first step in addressing the gaps in knowledge of in-containment and atmospheric source term which are essential aspects of safety evaluation of SFR SA. In particular, this study is aimed to determine and characterize the radiological and chemical source term. These results will then provide useful insights for the developments of new models to be implemented in integrated computer simulation tool to analyze and evaluate SFR safety designs.

Keywords: iodine adsorption, sodium aerosols, sodium cooled reactor, DFT calculations, sodium carbonate

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Authors: I. Yordanova, H. Kolev, S. Todorova, Z. Cherkezova-Zheleva

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Catalysis plays a key role in solving many environmental problems by establishing efficient catalytic systems for environmental protection and reducing emissions of greenhouse gases from industry. Volatile organic compounds are major air pollutants. There are several ways to dispose of emissions like - adsorption, condensation, absorption, bio-filtration, thermal, catalytic, plasma and ultraviolet oxidation. The catalytic oxidation has more advantages over other methods. For example - lower energy consumption; the concentration of the organic contaminant may be low or may vary within wide limits. Catalysts for complete oxidation of VOCs can be classified into three categories: noble metal, metal oxides or supported metal oxides and mixture of noble metals and metal oxides. Most of the catalysts for the complete catalytic oxidation are based on Pt, Pd, Rh or a combination thereof. The oxides of the transition metal are one of the alternatives to noble metal catalysts for these reactions. They are less active at low temperatures, but at higher - their activity is similar. The properties of the catalyst depend on the distribution of the active phase, the medium type of the pre-treatment, the interaction between the active phase and the support and the interaction between the active phase and the reaction medium. Supported mono-component Mn and bi-component Mn-Co systems are examined in present study. The samples are prepared using co-precipitation method. SiO2 (Aerosil) is used as a support. The studied samples were precipitated by NH4OH. The synthesized samples were characterized by XRD, XPS, TPR and tested in the catalytic reaction of complete oxidation of n-hexane, propane, methanol, ethanol and propanol.

Keywords: catalytic oxidation, Co-Mn oxide, oxidation of hydrocarbons and alcohols, environmental protection

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Authors: Xiao L Dai, Wen X Wei, Shuo Wang, Jia B Li, Yan Wei

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Heavy oil pollution generated from both natural and anthropogenic sources could cause significant damages to the ecological environment, due to the toxicity of some of its constituents. Nowadays, microbial remediation is becoming a promising technology to treat oil pollution owing to its low cost and prevention of secondary pollution; microorganisms are key players in the process. Compared to the free microorganisms, immobilized microorganisms possess several advantages, including high metabolic activity rates, strong resistance to toxic chemicals and natural competition with the indigenous microorganisms, and effective resistance to washing away (in open water system). Many immobilized microorganisms have been successfully used for bioremediation of heavy oil pollution. Considering the broad choices, low cost, simple process, large specific surface area and less impact on microbial activity, modified zeolite were selected as a bio-carrier for bacteria immobilization. Three strains of heavy oil-degrading bacteria Bacillus sp. DL-13, Brevibacillus sp. DL-1 and Acinetobacter sp. DL-34 were immobilized on the modified zeolite under mild conditions, and the bacterial load (bacteria /modified zeolite) was 1.12 mg/g, 1.11 mg/g, and 1.13 mg/g, respectively. SEM results showed that the bacteria mainly adsorbed on the surface or punctured in the void of modified zeolite. The heavy oil degradation efficiency of immobilized bacteria was 62.96%, higher than that of the free bacteria (59.83%). The heavy oil degradation process of immobilized bacteria accords with the first-order reaction equation, and the reaction rate constant is 0.1483 d⁻¹, which was significantly higher than the free bacteria (0.1123 d⁻¹), suggesting that the immobilized bacteria can rapidly start up the heavy oil degradation and has a high activity of heavy oil degradation. The results suggested that immobilized bacteria are promising technology for bioremediation of oil pollution.

Keywords: heavy oil pollution, microbial remediation, modified zeolite, immobilized bacteria

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Authors: Masood Otarod, Ronald M. Supkowski

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This abstract discusses a method that reduces the general dispersion model in cylindrical coordinates to a second order linear ordinary differential equation with constant coefficients so that it can be utilized to conduct kinetic studies in packed bed tubular catalytic reactors at a broad range of Reynolds numbers. The model was tested by 13CO isotope transient tracing of the CO adsorption of Boudouard reaction in a differential reactor at an average Reynolds number of 0.2 over Pd-Al2O3 catalyst. Detailed experimental results have provided evidence for the validity of the theoretical framing of the model and the estimated parameters are consistent with the literature. The solution of the general dispersion model requires the knowledge of the radial distribution of axial velocity. This is not always known. Hence, up until now, the implementation of the dispersion model has been largely restricted to the plug-flow regime. But, ideal plug-flow is impossible to achieve and flow regimes approximating plug-flow leave much room for debate as to the validity of the results. The reduction of the general dispersion model transpires as a result of the application of a factorization theorem. Factorization theorem is derived from the observation that a cross section of a catalytic bed consists of a solid phase across which the reaction takes place and a void or porous phase across which no significant measure of reaction occurs. The disparity in flow and the heterogeneity of the catalytic bed cause the concentration of reacting compounds to fluctuate radially. These variabilities signify the existence of radial positions at which the radial gradient of concentration is zero. Succinctly, factorization theorem states that a concentration function of axial and radial coordinates in a catalytic bed is factorable as the product of the mean radial cup-mixing function and a contingent dimensionless function. The concentration of adsorbed compounds are also factorable since they are piecewise continuous functions and suffer the same variability but in the reverse order of the concentration of mobile phase compounds. Factorability is a property of packed beds which transforms the general dispersion model to an equation in terms of the measurable mean radial cup-mixing concentration of the mobile phase compounds and mean cross-sectional concentration of adsorbed species. The reduced model does not require the knowledge of the radial distribution of the axial velocity. Instead, it is characterized by new transport parameters so denoted by Ωc, Ωa, Ωc, and which are respectively denominated convection coefficient cofactor, axial dispersion coefficient cofactor, and radial dispersion coefficient cofactor. These cofactors adjust the dispersion equation as compensation for the unavailability of the radial distribution of the axial velocity. Together with the rest of the kinetic parameters they can be determined from experimental data via an optimization procedure. Our data showed that the estimated parameters Ωc, Ωa Ωr, are monotonically correlated with the Reynolds number. This is expected to be the case based on the theoretical construct of the model. Computer generated simulations of methanation reaction on nickel provide additional support for the utility of the newly conceptualized dispersion model.

Keywords: factorization, general dispersion model, isotope transient kinetic, partial differential equations

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Authors: Giulio Nisoli, Jonas Brüngger, Karin Hostettler, Nicole Stoller, Katrin Fischer

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Technical operators in the railway domain are experts responsible for the supervisory control of the railway power grid as well as of the railway tunnels. The technical systems used to master these demanding tasks are constantly increasing in their degree of automation. It becomes therefore difficult for technical operators to maintain the control over the technical systems and the processes of their job. In particular, the operators must have the necessary experience and knowledge in dealing with a malfunction situation or unexpected event. For this reason, it is of growing importance that the skills relevant for the execution of the job are maintained and further developed beyond the basic training they receive, where they are educated in respect of technical knowledge and the work with guidelines. Training methods aimed at improving the cognitive skills needed by technical operators are still missing and must be developed. Goals of the present study were to identify which are the relevant cognitive skills of technical operators in the railway domain and to define which topics should be addressed by the training of these skills. Observational interviews were conducted in order to identify the main tasks and the organization of the work of technical operators as well as the technical systems used for the execution of their job. Based on this analysis, the most demanding tasks of technical operators could be identified and described. The cognitive skills involved in the execution of these tasks are those, which need to be trained. In order to identify and analyze these cognitive skills a cognitive task analysis (CTA) was developed. CTA specifically aims at identifying the cognitive skills that employees implement when performing their own tasks. The identified cognitive skills of technical operators were summarized and grouped in training topics. For every training topic, specific goals were defined. The goals regard the three main categories; knowledge, skills and attitude to be trained in every training topic. Based on the results of this study, it is possible to develop specific training methods to train the relevant cognitive skills of the technical operators.

Keywords: cognitive skills, cognitive task analysis, technical operators in the railway domain, training topics

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Authors: Asmaa M. Fahim

Abstract:

In this elucidation, we synthesized different heterocyclic compounds attached to Benzene sulfonamide moiety via (E)-N-(4-(3-(4-bromophenyl)acryloyl)phenyl)-4-methyl benzene sulfonamide which is obtained from Nucleophilic substitution reaction between 4-methylbenzene sulfonyl chloride and 1-(4-aminophenyl)ethan-1-one in pyridine to get N-(4-acetyl phenyl)-4-methyl benzenesulfonamide which reacted 4-bromobenzal dehyde undergoes aldol condensation in NaOH to afford the corresponding chalchone 4. Moreover, the reactivity of chalchone 4 showed several active methylene derivatives utilized the pressurized microwave irradiation as a green energy resource. Chalcone 4 was allowed to react with ethyl cyanoacetate and acetylacetone, respectively, at 70 °C with pressure under microwave reaction condition to afford the 5-cyano-6-oxo-1,2,5,6-tetrahydropyridin-2-yl)-4-methylbenzenesulfonamide 6 and N-(4'-acetyl-4''-bromo-5'-oxo-2',3',4',5'-tetrahydro-[1,1':3',1''-terphenyl]-4-yl)-4-methylbenzenesulfonamide 8 derivatives. Moreover, the reactivity of this sulphonamide chalchone with NH2NH2 in EtOH and acetic acid, which gave 2,5-dihydro-1H-imidazol-4-yl)-4-methyl benzenesulfonamide, 1H-pyrazol-3-yl)-4-methyl and reactivity with NH2OH.HCl gave isoxazol-3-yl)-4-methylbenzenesulfonamide derivatives. The synthesized compounds were screened for their ADME properties and directed to antitumor activity on HepG2 hepatocellular carcinoma and MCF-7 breast cancer and exhibited excellent behavior against standard drugs; these results were confirmed through molecular simulations with different proteins. Additionally, the Density Functional Theory analysis of optimized structures investigated their physical descriptors, FMO, ESP and MEP, which correlated with biological evaluation.

Keywords: synthesis, green chemistry, antitumor activity, DFT study

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