Search results for: catecholamine chemistry

Authors: Abu Salim Mustafa

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Rv3873 is a relatively large size protein (371 amino acids in length) and its gene is located in the immunodominant genomic region of difference (RD)1 that is present in the genome of Mycobacterium tuberculosis but deleted from the genomes of all the vaccine strains of Bacillus Calmette Guerin (BCG) and most other mycobacteria. However, when tested for cellular immune responses using peripheral blood mononuclear cells from tuberculosis patients and BCG-vaccinated healthy subjects, this protein was found to be a major stimulator of cell mediated immune responses in both groups of subjects. In order to further identify the sequence of immunodominant epitopes and explore their Human Leukocyte Antigen (HLA)-restriction for epitope recognition, 24 peptides (25-mers overlapping with the neighboring peptides by 10 residues) covering the sequence of Rv3873 were synthesized chemically using fluorenylmethyloxycarbonyl chemistry and tested in cell mediated immune responses. The results of these experiments helped in the identification of an immunodominant peptide P9 that was recognized by people expressing varying HLA-DR types. Furthermore, it was also predicted to be a promiscuous binder with multiple epitopes for binding to HLA-DR, HLA-DP and HLA-DQ alleles of HLA-class II molecules that present antigens to T helper cells, and to HLA-class I molecules that present antigens to T cytotoxic cells. In addition, the evaluation of peptide P9 using an immunogenicity predictor server yielded a high score (0.94), which indicated a greater probability of this peptide to elicit a protective cellular immune response. In conclusion, P9, a peptide with multiple epitopes and ability to bind several HLA class I and class II molecules for presentation to cells of the cellular immune response, may be useful as a peptide-based vaccine against tuberculosis.

Keywords: mycobacterium tuberculosis, PPE68, peptides, vaccine

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Authors: Foster Chilufya

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This study sought to determine factors that affect academic performance of mature age students in Science Education at University of Zambia. It was guided by Maslow’s Hierarchy of Needs. The theory provided relationship between achievement motivation and academic performance. A descriptive research design was used. Both Qualitative and Quantitative research methods were used to collect data from 88 respondents. Simple random and purposive sampling procedures were used to collect from the respondents. Concerning factors that motivate mature-age students to choose Science Education Programs, the following were cited: need for self-actualization, acquisition of new knowledge, encouragement from friends and family members, good performance at high school and diploma level, love for the sciences, prestige and desire to be promoted at places of work. As regards factors that affected the academic performance of mature-age students, both negative and positive factors were identified. These included: demographic factors such as age and gender, psychological characteristics such as motivation and preparedness to learn, self-set goals, self esteem, ability, confidence and persistence, student prior academic performance at high school and college level, social factors, institutional factors and the outcomes of the learning process. In order to address the factors that negatively affect academic performance of mature-age students, the following measures were identified: encouraging group discussions, encouraging interactive learning process, providing a conducive learning environment, reviewing Science Education curriculum and providing adequate learning materials. Based on these factors, it is recommended that, the School of Education introduces a program in Science Education specifically for students training to be teachers of science. Additionally, introduce majors in Physics Education, Biology Education, Chemistry Education and Mathematics Education relevant to what is taught in high schools.

Keywords: academic, performance, in-service, science

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Authors: Anna Yagodnitsyna, Alexander Kovalev, Artur Bilsky

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The efficiency of certain technological processes in two-phase microfluidics such as emulsion production, nanomaterial synthesis, nitration, extraction processes etc. depends on two-phase flow regimes in microchannels. For practical application in chemistry and biochemistry it is very important to predict the expected flow pattern for a large variety of fluids and channel geometries. In the case of immiscible liquids, the plug flow is a typical and optimal regime for chemical reactions and needs to be predicted by empirical data or correlations. In this work flow patterns of immiscible liquid-liquid flow in a rectangular microchannel with T-junction are investigated. Three liquid-liquid flow systems are considered, viz. kerosene – water, paraffin oil – water and castor oil – paraffin oil. Different flow patterns such as parallel flow, slug flow, plug flow, dispersed (droplet) flow, and rivulet flow are observed for different velocity ratios. New flow pattern of the parallel flow with steady wavy interface (serpentine flow) has been found. It is shown that flow pattern maps based on Weber numbers for different liquid-liquid systems do not match well. Weber number multiplied by Ohnesorge number is proposed as a parameter to generalize flow maps. Flow maps based on this parameter are superposed well for all liquid-liquid systems of this work and other experiments. Plug length and velocity are measured for the plug flow regime. When dispersed liquid wets channel walls plug length cannot be predicted by known empirical correlations. By means of particle tracking velocimetry technique instantaneous velocity fields in a plug flow regime were measured. Flow circulation inside plug was calculated using velocity data that can be useful for mass flux prediction in chemical reactions.

Keywords: flow patterns, hydrodynamics, liquid-liquid flow, microchannel

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Authors: Andres Diaz Garcia

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The successful technological development of any bioproduct, including those of the biostimulant type, requires to adequately completion of a series of stages allied to different disciplines that are related to microbiological, engineering, pharmaceutical chemistry, legal and market components, among others. Engineering as a discipline has a key contribution in different aspects of fermentation processes such as the design and optimization of culture media, the standardization of operating conditions within the bioreactor and the scaling of the production process of the active ingredient that it will be used in unit operations downstream. However, all aspects mentioned must take into account many biological factors of the microorganism such as the growth rate, the level of assimilation to various organic and inorganic sources and the mechanisms of action associated with its biological activity. This paper focuses on the practical experience within the Colombian Corporation for Agricultural Research (Agrosavia), which led to the development of a biostimulant bioproduct based on native rhizobacteria Bacillus amyloliquefaciens, oriented mainly to plant growth promotion in cape gooseberry nurseries and fruit crops in Colombia, and the challenges that were overcome from the expertise in the area of engineering. Through the application of strategies and engineering tools, a culture medium was optimized to obtain concentrations higher than 1E09 CFU (colony form units)/ml in liquid fermentation, the process of biomass production was standardized and a scale-up strategy was generated based on geometric (H/D of bioreactor relationships), and operational criteria based on a minimum dissolved oxygen concentration and that took into account the differences in the capacity of control of the process in the laboratory and pilot scales. Currently, the bioproduct obtained through this technological process is in stages of registration in Colombia for cape gooseberry fruits for export.

Keywords: biochemical engineering, liquid fermentation, plant growth promoting, scale-up process

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Authors: Susmita Roy, Madhavan Nallani

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In recent years' polymersomes, self-assembled polymeric vesicles emerge from block copolymers, have been widely investigated due to their enhance stability and unique advantageous properties compared to their phospholipid counterpart, liposomes, dendrimers, and micelles. It provides a distinctive platform for advanced therapeutics and the creation of complex (bio) catalytically active systems for research in Nanomedicine and synthetic biology. Inspired by nature, where compartmentalization of biological components is all ubiquitous, we are interested in developing a platform technology of self-assembled multifunctional compartments with applications in areas from targeted drug/gene delivery, biosensing, pharmaceutical to cosmetics. Polymersome surfaces can be a proper choice of derivatization with a controlled amount of functional groups. To achieve site-specific targeting of polymersomes, biological recognition motives can be attached to the polymersomes surface by standard bioconjugation techniques, (like esterification, amidation, thiol-maleimide coupling, click-chemistry routes or other coupling methods). Herein, we are developing easy going, one-step bioconjugation strategies for site-specific surface functionalized biodegradable polymeric and/or polymer-lipid hybrid vesicles for targeted drug delivery. Biodegradable polymer, polycaprolactone-b-polyethylene glycol (PCL-PEG), polylactic acid-b-polyethylene glycol (PLA-PEG) and phospholipid, 1-palmitoyl-2- oleoyl-sn-glycero-3-phosphocholine (POPC) has been widely used for numerous vesicle formulations. Some of these drug-loaded formulations are being tested on mice for controlled release. These surface functionalized polymersomes are also appropriate for membrane protein reconstitution/insertion, antibodies conjugation and various bioconjugation with diverse targeted molecules for controlled drug delivery.

Keywords: drug delivery, membrane protein, polymersome, surface modification

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Authors: Angel Liduvino Vara-Vela, Dirceu Luis Herdies, Debora Souza Alvim, Eder Paulo Vendrasco, Silvio Nilo Figueroa, Jayant Pendharkar, Julio Pablo Reyes Fernandez

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Biomass-burning episodes are quite common in the central Amazon rainforest and represent a dominant source of aerosols during the dry season, between August and October. The increase in the occurrence of fires in 2019 in the world’s largest biomes has captured the attention of the international community. In particular, a rare and extreme smoke-related event occurred in the afternoon of Monday, August 19, 2019, in the most populous city in the Western Hemisphere, the São Paulo Metropolitan Area (SPMA), located in southeastern Brazil. The sky over the SPMA suddenly blackened, with the day turning into night, as reported by several news media around the world. In order to clarify whether or not the smoke that plunged the SPMA into sudden darkness was related to wildfires in the Amazon rainforest region, a set of 48-hour simulations over South America were performed using the Weather Research and Forecasting with Chemistry (WRF-Chem) model at 20 km horizontal resolution, on a daily basis, during the period from August 16 to August 19, 2019. The model results were satisfactorily compared against satellite-based data products and in situ measurements collected from air quality monitoring sites. Although a very strong smoke transport coming from the Amazon rainforest was observed in the middle of the afternoon on August 19, its impact on air quality over the SPMA took place in upper levels far above the surface, where, conversely, low air pollutant concentrations were observed.

Keywords: Amazon rainforest, biomass burning aerosols, São Paulo metropolitan area, WRF-Chem model

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Authors: Sudhir Kumar Tewatia, Kanishck Tewatia, Anttriksh Tewatia

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Advancements in soil consolidation are discussed, and further improvements are proposed with particular reference to Tewatia’s Y-Y’ Approach, which is called the Settlement versus Rate of Settlement Approach in consolidation. A branch of calculus named Y-Y' (or y versus dy/dx) is suggested (as compared to the common X-Y', x versus dy/dx, dy/dx versus x or Newton-Leibniz branch) that solves some complicated/unsolved theoretical and practical problems in physical sciences (Physics, Chemistry, Mathematics, Biology, and allied sciences) and engineering in an amazingly simple and short manner, particularly when independent variable X is unknown and X-Y' Approach can’t be used. Complicated theoretical and practical problems in 1D, 2D, 3D Primary and Secondary consolidations with non-uniform gradual loading and irregularly shaped clays are solved with elementary school level Y-Y' Approach, and it is interesting to note that in X-Y' Approach, equations become more difficult while we move from one to three dimensions, but in Y-Y' Approach even 2D/3D equations are very simple to derive, solve, and use; rather easier sometimes. This branch of calculus will have a far-reaching impact on understanding and solving the problems in different fields of physical sciences and engineering that were hitherto unsolved or difficult to be solved by normal calculus/numerical/computer methods. Some particular cases from soil consolidation that basically creeps and diffusion equations in isolation and in combination with each other are taken for comparison with heat transfer. The Y-Y’ Approach can similarly be applied in wave equations and other fields wherever normal calculus works or fails. Soil mechanics uses mathematical analogies from other fields of physical sciences and engineering to solve theoretical and practical problems; for example, consolidation theory is a replica of the heat equation from thermodynamics with the addition of the effective stress principle. An attempt is made to give them mathematical analogies.

Keywords: calculus, clay, consolidation, creep, diffusion, heat, settlement

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Authors: A. Aslihan Gokaltun, Martin L. Yarmush, Ayse Asatekin, O. Berk Usta

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In the last decade microfabrication processes including rapid prototyping techniques have advanced rapidly and achieved a fairly matured stage. These advances encouraged and enabled the use of microfluidic devices by a wider range of users with applications in biological separations, and cell and organoid cultures. Accordingly, a significant current challenge in the field is controlling biomolecular interactions at interfaces and the development of novel biomaterials to satisfy the unique needs of the biomedical applications. Poly(dimethylsiloxane) (PDMS) is by far the most preferred material in the fabrication of microfluidic devices. This can be attributed its favorable properties, including: (1) simple fabrication by replica molding, (2) good mechanical properties, (3) excellent optical transparency from 240 to 1100 nm, (4) biocompatibility and non-toxicity, and (5) high gas permeability. However, high hydrophobicity (water contact angle ~108°±7°) of PDMS often limits its applications where solutions containing biological samples are concerned. In our study, we created a simple, easy method for modifying the surface chemistry of PDMS microfluidic devices through the addition of surface-segregating additives during manufacture. In this method, a surface segregating copolymer is added to precursors for silicone and the desired device is manufactured following the usual methods. When the device surface is in contact with an aqueous solution, the copolymer self-organizes to expose its hydrophilic segments to the surface, making the surface of the silicone device more hydrophilic. This can lead to several improved performance criteria including lower fouling, lower non-specific adsorption, and better wettability. Specifically, this approach is expected to be useful for the manufacture of microfluidic devices. It is also likely to be useful for manufacturing silicone tubing and other materials, biomaterial applications, and surface coatings.

Keywords: microfluidics, non-specific protein adsorption, PDMS, PEG, copolymer

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Authors: Intisar Al Busaidi, Rashid Al Maamari, Daowoud Al Mahroqi, Mahvash Karimi

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In recent years, some research studies have been performed on the hybrid application of polymer and low salinity water flooding (LSWF). Numerous technical and economic benefits of low salinity polymer flooding (LSPF) have been reported. However, as with any EOR technology, there are various risks involved in using LSPF. Ions exchange between porous media and brine is one of the Crude oil/ brine/ rocks (COBR) reactions that is identified as a potential risk in LSPF. To the best of our knowledge, this conclusion was drawn based on bulk rheology measurements, and no explanation was provided on how water chemistry changed in the presence of polymer. Therefore, this study aimed to understand rock/ brine interactions with high and low salinity brine in the absence and presence of polymer with Omani reservoir core plugs. Many single-core flooding experiments were performed with low and high salinity polymer solutions to investigate the influence of partially hydrolyzed polyacrylic amide with different brine salinities on cation exchange reactions. Ion chromatography (IC), total organic carbon (TOC), rheological, and pH measurements were conducted for produced aqueous phase. A higher increase in pH and lower polymer adsorption was observed in LSPF compared with conventional polymer flooding. In addition, IC measurements showed that all produced fluids in the absence and presence of polymer showed elevated Ca²⁺, Mg²⁺, K+, Cl- and SO₄²⁻ ions compared to the injected fluids. However, the divalent cations levels, mainly Ca²⁺, were the highest and remained elevated for several pore volumes in the presence of LSP. The results are in line with rheological measurements where the highest viscosity reduction was recorded with the highest level of Ca²⁺ production. Despite the viscosity loss due to cation exchange reactions, LSP can be an attractive alternative to conventional polymer flooding in the Marmul field.

Keywords: polymer, ions, exchange, recovery, low salinity

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Authors: Wahiba Boudraa, Farah Chettibbi, Meriem Aberkane, Fatma Djamaa, Moussa Houhamdi

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The intensity of human activities in regions surrounding the Mediterranean Sea always has a strong long-term environmental impact resulting in coastal and marine degradation, as well as an aggravated risk of more serious damage. The available data on water quality show that most water resources in Algeria are polluted by uncontrolled discharges from municipal sewage and untreated industrial effluents. Annaba is a coastal town in Algeria; The Gulf of Annaba, responds to these changes as it receives the continental inputs and urban waste, industrial without prior treatment of a highly industrialized and urbanized city, subject to the same environmental problems that know the rest of the Algerian coast. In later year, the beaches of bacterial enumeration process waters showed relatively high levels of bacterial indicators of fecal contamination (group D streptococci, total and fecal coliforms), which reflect the risks to people attending these beaches. During the twelve months of our study, we isolated from three beaches in the city of Annaba (St. Cloud, El-Kettara, and Djenane El Bey) a number of pathogenic microorganisms considered, namely: Salmonella, Aeromonas, Citrobacter, Yersinia, Enterococcus, and E.coli. The microbial count revealed elevated levels of coliform bacteria, fecal coliforms and fecal streptococci quite high especially in urban beaches (St. Cloud and El-Kettara). They are widely popular during the summer by many vacationers. For the physico-chemical parameters, there exist some weak values which increase during the pluvial period, hivernal and festival saison. These values remain, nevertheless, weak to be able to cause an organic or metallic pollution.

Keywords: quality microbiology, pollution of water, fecal contamination, physico-chemistry, beaches of Annaba city, Algeria.

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Authors: Shalu Jain, Anju Bansal, Anup Kumar, Sunita Saxena

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Objectives: The novel TMPRSS2:ERG gene fusion is a common somatic event in prostate cancer that in some studies is linked with a more aggressive disease phenotype. Thus, this study aims to determine whether clinical variables are associated with the presence of TMPRSS2:ERG-fusion gene transcript in Indian patients of prostate cancer. Methods: We evaluated the clinical variables with presence and absence of TMPRSS2:ERG gene fusion in prostate cancer and BPH association of clinical patients. Patients referred for prostate biopsy because of abnormal DRE or/and elevated sPSA were enrolled for this prospective clinical study. TMPRSS2:ERG mRNA copies in samples were quantified using a Taqman chemistry by real time PCR assay in prostate biopsy samples (N=42). The T2:ERG assay detects the gene fusion mRNA isoform TMPRSS2 exon1 to ERG exon4. Results: Histopathology report has confirmed 25 cases as prostate cancer adenocarcinoma (PCa) and 17 patients as benign prostate hyperplasia (BPH). Out of 25 PCa cases, 16 (64%) were T2: ERG fusion positive. All 17 BPH controls were fusion negative. The T2:ERG fusion transcript was exclusively specific for prostate cancer as no case of BPH was detected having T2:ERG fusion, showing 100% specificity. The positive predictive value of fusion marker for prostate cancer is thus 100% and the negative predictive value is 65.3%. The T2:ERG fusion marker is significantly associated with clinical variables like no. of positive cores in prostate biopsy, Gleason score, serum PSA, perineural invasion, perivascular invasion and periprostatic fat involvement. Conclusions: Prostate cancer is a heterogeneous disease that may be defined by molecular subtypes such as the TMPRSS2:ERG fusion. In the present prospective study, the T2:ERG quantitative assay demonstrated high specificity for predicting biopsy outcome; sensitivity was similar to the prevalence of T2:ERG gene fusions in prostate tumors. These data suggest that further improvement in diagnostic accuracy could be achieved using a nomogram that combines T2:ERG with other markers and risk factors for prostate cancer.

Keywords: prostate cancer, genetic rearrangement, TMPRSS2:ERG fusion, clinical variables

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Authors: Nader Nciri, Suil Song, Namho Kim, Namjun Cho

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Properties and compositions of bitumen and bitumen-derived liquids have significant influences on the selection of recovery, upgrading and refining processes. Optimal process conditions can often be directly related to these properties. The end uses of bitumen and bitumen products are thus related to their compositions. Because it is not possible to conduct a complete analysis of the molecular structure of bitumen, characterization must be made in other terms. The present paper focuses on physico-chemical analysis of two different types of bitumens. These bitumen samples were chosen based on: the original crude oil (sand oil and crude petroleum), and mode of process. The aim of this study is to determine both the manufacturing effect on chemical species and the chemical organization as a function of the type of bitumen sample. In order to obtain information on bitumen chemistry, elemental analysis (C, H, N, S, and O), heavy metal (Ni, V) concentrations, IATROSCAN chromatography (thin layer chromatography-flame ionization detection), FTIR spectroscopy, and 1H NMR spectroscopy have all been used. The characterization includes information about the major compound types (saturates, aromatics, resins and asphaltenes) which can be compared with similar data for other bitumens, more importantly, can be correlated with data from petroleum samples for which refining characteristics are known. Examination of Asphalt Ridge froth bitumen showed that it differed significantly from representative petroleum pitches, principally in their nonhydrocarbon content, heavy metal content and aromatic compounds. When possible, properties and composition were related to recovery and refining processes. This information is important because of the effects that composition has on recovery and processing reactions.

Keywords: froth bitumen, oil sand, asphalt ridge, petroleum pitch, thin layer chromatography-flame ionization detection, infrared spectroscopy, 1H nuclear magnetic resonance spectroscopy

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Authors: Said Ghalem

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Honey is primarily composed of sugars: glucose and fructose. Depending honey, it's either fructose or glucose predominates. More the fructose concentration and the less the glycemic index (GI) is high. Thus, changes in the insulin response shows a decrease of the amount of insulin secreted at an increased fructose honey. Honey is also a compound that can reduce the lipid in the blood. Several studies on animals, but which remain to be checked in humans, have shown that the honey can have interesting effects when combined with other molecules: associated with Metformin (a medicine taken by diabetics), it shows the benefits and effects of diabetes preserves the tissue; associated ginger, it increases the antioxidant activity and thus avoids neurologic complications, neuropathic. Molecular modeling techniques are widely used in chemistry, biology, and the pharmaceutical industry. Most of the currently existing drugs target enzymes. Inhibition of DPP-4 is an important approach in the treatment of type 2 diabetes. We have chosen for the inhibition of DPP-4 the following molecules: Linagliptin (BI1356), Sitagliptin (Januvia), Vildagliptin, Saxagliptin, Alogliptin, and Metformin (Glucophage), that are involved in the disease management of type 2 diabetes and added to honey. For this, we used software Molecular Operating Environment. A Wistar rat study was initiated in our laboratory with a well-studied protocol; after sacrifice, according to international standards and respect for the animal This theoretical approach predicts the mode of interaction of a ligand with its target. The honey can have interesting effects when combined with other molecules, it shows the benefits and effects of honey preserves the tissue, it increases the antioxidant activity, and thus avoids neurologic complications, neuropathic or macrovascular. The organs, especially the kidneys of Wistar, shows that the parameters to renal function let us conclude that damages caused by diabetes are slightly perceptible than those observed without the addition of a high concentration of fructose honey.

Keywords: honey, molecular modeling, DPP4 enzyme, metformin

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Authors: Hammache Nadir

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The scientific study of human learning and memory is now more than 125 years old. Psychologists have conducted thousands of experiments, correlational analyses, and field studies during this time, in addition to other research conducted by those from neighboring fields. A huge knowledge base has been carefully built up over the decades. Given this backdrop, we may ask ourselves: What great changes in education have resulted from this huge research base? How has the scientific study of learning and memory changed practices in education from those of, say, a century ago? Have we succeeded in building a translational educational science to rival medical science (in which biological knowledge is translated into medical practice) or types of engineering (in which, e.g., basic knowledge in chemistry is translated into products through chemical engineering)? The answer, I am afraid, is rather mixed. Psychologists and psychological research have influenced educational practice, but in fits and starts. After all, some of the great founders of American psychology—William James, Edward L. Thorndike, John Dewey, and others—are also revered as important figures in the history of education. And some psychological research and ideas have made their way into education—for instance, computer-based cognitive tutors for some specific topics have been developed in recent years—and in years past, such practices as teaching machines, programmed learning, and, in higher education, the Keller Plan were all important. These older practices have not been sustained. Was that because they failed or because of a lack of systematic research showing they were effective? At any rate, in 2012, we cannot point to a well-developed translational educational science in which research about learning and memory, thinking and reasoning, and related topics is moved from the lab into controlled field trials (like clinical trials in medicine) and the tested techniques, if they succeed, are introduced into broad educational practice. We are just not there yet, and one question that arises is how we could achieve a translational educational science.

Keywords: affective, education, cognition, pshychology

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Authors: Ruchi Jain, Chinnakonda S. Gopinath

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The CO oxidation is a primary reaction in heterogeneous catalysis due to its potential to overcome the air pollution caused by various reasons. Indeed, in the study of sustainable catalysis, the role played by water is very important. The present work is focused on studying the effect of moisture on the sustainability of Co3O4 NR catalyst for CO oxidation reaction at ambient temperature. The catalytic activity, electronic structure and the mechanistic aspects of spinel Co3O4 nanorod surfaces have been explored in dry and wet atmosphere by near-ambient pressure photoelectron spectroscopic techniques (NAP-PES) with conventional x-ray (Al kα) and ultraviolet sources (He-I).Comparative NAPPES studies have been employed to understand the elucidation of the catalytic reaction pathway and the evolution of various surface species. The presence of water with CO+O2 plummet the catalytic activity due to the change in electronic nature from predominantly oxidic (without water in the feed) to few intermediates covered Co3O4 surface. However, ≥ 375 K Co3O4 surface recovers and regain oxidation activity, at least partially, even in the presence of water. Above mentioned observations are fully supported by the changes observed in the work function of Co3O4 in the presence of wet (H2O+CO+O2) compared to dry (CO+O2) conditions. Various type of surface species, such as CO(ads), carbonate, formate, are found to be on the catalyst surface depending on the reaction conditions. Under dry condition, CO couples with labile O atoms to form CO2, however under wet conditions it also interacts with surface OH groups results in the formation carbonate and formate intermediate. The carbonate acts at reaction inhibitor at room temperature, however proves as active intermediate at temperature 375 K or above. On the other hand, formate has proved to be reaction spectator due to its high stability. The intrinsic role of these species to suppress the oxidation has been demonstrated through a possible reaction mechanism under different reaction conditions.

Keywords: heterogeneous catalysis, surface chemistry, photoelectron spectroscopy, ambient oxidation

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Authors: Reza Vakili, Xiaolei Fan, Alex Walton

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The first near ambient pressure (NAP)-XPS study of CO oxidation over Pt nanoparticles (NPs) incorporated into Zr-based UiO (UiO for Universitetet i Oslo) MOFs was carried out. For this purpose, the MOF-based Catalysts were prepared by wetness impregnation (WI-PtNPs@UiO-67) and linker design (LD-PtNPs@UiO-67) methods along with PtNPs@ZrO₂ as the control catalyst. Firstly, the as-synthesized catalysts were reduced in situ prior to the operando XPS analysis. The existence of Pt(II) species was proved in UiO-67 by observing Pt 4f core level peaks at a high binding energy of 72.6 ± 0.1 eV. However, by heating the WI-PtNPs@UiO-67 catalyst in situ to 200 °C under vacuum, the higher BE components disappear, leaving only the metallic Pt 4f doublet, confirming the formation of Pt NPs. The complete reduction of LD-PtNPs@UiO-67 is achieved at 250 °C and 1 mbar H₂. To understand the chemical state of Pt NPs in UiO-67 during catalytic turnover, we analyzed the Pt 4f region using operando NAP-XPS in the temperature-programmed measurements (100-260 °C) with reference to PtNPs@ZrO₂ catalyst. CO conversion during NAP-XPS experiments with the stoichiometric mixture shows that LD-PtNPs@UiO-67 has a better CO turnover frequency (TOF, 0.066 s⁻¹ at 260 °C) than the other two (ca. 0.055 s⁻¹). Pt 4f peaks only show one chemical species present at all temperatures, but the core level BE shifts change as a function of reaction temperature, i.e., Pt 4f peak from 71.8 eV at T < 200 °C to 71.2 eV at T > 200 °C. As this higher BE state of 71.8 eV was not observed after in situ reductions of the catalysts and only once the CO/O₂ mixture was introduced, we attribute it to the surface saturation of Pt NPs with adsorbed CO. In general, the quantitative analysis of Pt 4f data from the operando NAP-XPS experiments shows that the surface chemistry of the Pt active phase in the two PtNPs@UiO-67 catalysts is the same, comparable to that of PtNPs@ZrO₂. The observed difference in the catalytic activity can be attributed to the particle sizes of Pt NPs, as well as the dispersion of active phase in the support, which are different in the three catalysts.

Keywords: CO oxidation, heterogeneous catalysis, MOFs, Metal Organic Frameworks, NAP-XPS, Near Ambient Pressure X-ray Photoelectron Spectroscopy

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Authors: Mirnawati, Gita Ciptaan, Ferawati

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Background and Objective: Palm kernel cake (PKC) is a waste of the palm oil industry. Indonesia, as the largest palm oil producer in the world, produced 45-46% palm kernel cake. Palm kernel cake can potentially be used as animal ration but its utilization for poultry is limited. Thus, fermentation process was done in order to increase the utilization PKC in poultry ration. An experiment was conducted to study the effect between Inoculum Doses with Bacillus subtilis and fermentation time to improve the quality and nutrient content of fermented Palm Kernel Cake. Material and Methods: 1) Palm kernel cake derived from Palm Kernel Processing Manufacture of Andalas Agro Industry in Pasaman, West Sumatra. 2) Bacillus subtilis obtained from The Research Center of Applied Chemistry LIPI, Bogor. 3) Preparations nutrient agar medium (NA) produced by Difoo - Becton Dickinson. 4) Rice bran 5) Aquades and mineral standard. The experiment used completely randomize design (CRD) with 3 x 3 factorial and 3 replications. The first factors were three doses of inoculum Bacillus subtilis: (3%), (5%), and (7%). The second factor was fermentation time: (1) 2 day, (2) 4 day, and (3) 6 day. The parameters were crude protein, crude fiber, nitrogen retention, and crude fiber digestibility of fermented palm kernel cake (FPKC). Results: The result of the study showed that there was significant interaction (P<0.01) between factor A and factor B and each factor A and B also showed significant effect (P<0.01) on crude protein, crude fiber, nitrogen retention, and crude fiber digestibility. Conclusion: From this study, it can be concluded that fermented PKC with 7% doses of Bacillus subtilis and 6 days fermentation time provides the best result as seen from 24.65% crude protein, 17.35% crude fiber, 68.47% nitrogen retention, 53.25% crude fiber digestibility of fermented palm kernel cake (FPKC).

Keywords: fermentation, Bacillus Subtilis, inoculum, palm kernel cake, quality, nutrient

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Authors: Mohammad Hossein Karimi Darvanjooghi, Sara Magdouli, Satinder Kaur Brar

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It has been reported that the microorganism’s attachment to the surfaces of ore samples is a key factor that influences the biooxidation in pretreatment for recovery of gold in sulfide-bearing ores. In this research, the implementation of D-(+)-Sucrose on the biooxidation of ore samples were studied in a semi-pilot experiment. The experiments were carried out in five separate jacketed columns (1 m height and 6 cm diameter) at a constant temperature of 37.5 ̊C and saturated humidity. The airflow rate and recycling solution flow rate were studied in the research and the optimum operating condition were reported. The ore sample (0.49 ppm gold grade) was obtained from the Hammond Reef mine site containing 15 wt.% of pyrite which included 98% of gold according to the results of micrograph images. The experiments were continued up to 100 days while air flow rates were chosen to be 0.5, 1, 1.5, 2, and 3 lit/min and the recycling solution (Containing 9K media and 0.4 wt.% D-(+)-Sucrose) flow rates were kept 5, 8, 15 ml/hr. The results indicated that the addition of D-(+)-Sucrose increased the bacterial activity due to the overproduction of extracellular polymeric substance (EPS) up to 95% and for the condition that the recycling solution and air flow rate were chosen to be 8 ml/hr and 2 lit/min, respectively, the maximum pyrite dissolution of 76% was obtained after 60 days. The results indicated that for the air flow rates of 0.5, 1, 1.5, 2, and 3 lit/min the ratio of daily pyrite dissolution per daily solution lost were found to be 0.025, 0.033, 0.031, 0.043, and 0.009 %-pyrite dissolution/ml-lost. The implementation of this microorganisms and the addition of D-(+)-Sucrose will enhance the efficiency of gold recovery through faster biooxidation process and leads to decrease in the time and energy of operation toward desired target; however, still other parameters including particle size distribution, agglomeration, aeration design, chemistry of recycling solution need to be controlled and monitored for reaching the optimum condition.

Keywords: column tests, biooxidation, gold recovery, Ferroplasma acidophilum, optimization

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Authors: Vishal V. R. Nandigana, Mohammad Heiranian, Narayana R. Aluru

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Graphene material has found tremendous applications in water desalination, DNA sequencing and energy storage. Multiple nanopores are etched to create opening for water desalination and energy storage applications. The nanopores created are of the order of 3-5 nm allowing multiple ions to transport through the pore. In this paper, we present for the first time, molecular dynamics study of single ion transport, where only one ion passes through the graphene nanopore. The diameter of the graphene nanopore is of the same order as the hydration layers formed around each ion. Analogous to single electron transport resulting from ionic transport is observed for the first time. The current-voltage characteristics of such a device are similar to single electron transport in quantum dots. The current is blocked until a critical voltage, as the ions are trapped inside a hydration shell. The trapped ions have a high energy barrier compared to the applied input electrical voltage, preventing the ion to break free from the hydration shell. This region is called “Coulomb blockade region”. In this region, we observe zero transport of ions inside the nanopore. However, when the electrical voltage is beyond the critical voltage, the ion has sufficient energy to break free from the energy barrier created by the hydration shell to enter into the pore. Thus, the input voltage can control the transport of the ion inside the nanopore. The device therefore acts as a binary storage unit, storing 0 when no ion passes through the pore and storing 1 when a single ion passes through the pore. We therefore postulate that the device can be used for fluidic computing applications in chemistry and biology, mimicking a computer. Furthermore, the trapped ion stores a finite charge in the Coulomb blockade region; hence the device also acts a super capacitor.

Keywords: graphene nanomembrane, single ion transport, Coulomb blockade, nanofluidics

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Authors: R. S. Komartin, B. Balanuca, R. Stan

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the last decades, studies about the use of polymeric materials of plant origin, considering environmental concerns, have captured the interest of researchers because these represent an alternative to petroleum-derived materials. Vegetable oils are one of the preferred alternatives for petroleum-based raw materials having long aliphatic chains similar to hydrocarbons which means that can be processed using conventional chemistry. Epoxidized vegetable oils (EVO) are among the most interesting products derived from oil both for their high reactivity (epoxy group) and for the potential to react with compounds from various classes. As in the case of epoxy resins starting from petrochemical raw materials, those obtained from EVO can be crosslinked with different agents to build polymeric networks and can also be reinforced with various additives to improve their thermal and mechanical performances. Among the multitude of known EVO, the most common in industrial practice are epoxidized linseed oils (ELO) and epoxidized soybean oils (ESO), the first with an iodine index over 180, the second having a lower iodine index but being cheaper. On the other hand, lignin (Ln) is the second natural organic material as a spread, whose use has long been hampered because of the high costs associated with its isolation and purification. In this context, our goal was to obtain new composite materials with satisfactory intermediate properties in terms of stiffness and elasticity using the characteristics of ELO and Ln and choosing the proper curing procedure. In the present study linseed oil (LO) epoxidation was performed using peracetic acid generated in situ. The obtained bio-based epoxy resin derived from linseed oil was used further to produce the new composites byloading Ln in various mass ratios. The resulted ELO-Ln blends were subjected to a dual-curing protocol, namely photochemical and thermal. The new ELO-Ln composites were investigated by FTIR spectrometry, thermal stability, water affinity, and morphology. The positive effect of lignin regarding the thermal stability of the composites could be proved. The results highlight again the still largely unexplored potential of lignin in industrial applications.

Keywords: composite materials, dual curing, epoxidized linseed oil, lignin

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Authors: Ricky Saputra, Rashmi Walvekar, Mohammad Khalid

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Landfills, water contamination, and toxic gas emission are a few impacts faced by the environment due to the increasing number of αof waste rubber tires (WRT). In spite of such concerning issue, only minimal efforts are taken to reclaim or recycle these wastes as their products are generally not-profitable for companies. Unlike the typical reclamation process, devulcanization is a method to selectively cleave sulfidic bonds within vulcanizates to avoid polymeric scissions that compromise elastomer’s mechanical and tensile properties. The process also produces devulcanizates that are re-processable similar to virgin rubber. Often, a devulcanizing agent is needed. In the current study, novel and sustainable ammonium chloride-based ternary deep eutectic solvents (TDES), with a different number of α-hydrogens, were utilised to devulcanize ground rubber tire (GRT) as an effort to implement green chemistry to tackle such issue. 40-mesh GRT were soaked for 1 day with different TDESs and sonicated at 37-80 kHz for 60-120 mins and heated at 100-140oC for 30-90 mins. Devulcanizates were then filtered, dried, and evaluated based on the percentage of by means of Flory-Rehner calculation and swelling index. The result shows that an increasing number of α-Hs increases the degree of devulcanization, and the value achieved was around eighty-percent, thirty percent higher than the typical industrial-autoclave method. Resulting bondages of devulcanizates were also analysed by Fourier transform infrared spectrometer (FTIR), Horikx fitting, and thermogravimetric analyser (TGA). The earlier two confirms only sulfidic scissions were experienced by GRT through the treatment, while the latter proves the absence or negligibility of carbon-chains scission.

Keywords: ammonium, sustainable, deep eutectic solvent, α-hydrogen, waste rubber tire

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Authors: Sebastien Relave, Christophe Desrayaud, Aurelien Vilani, Alexey Sova

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Laser beam melting (LBM) is an additive manufacturing process that enables complex 3D parts to be designed. This process is now commonly employed for various applications such as chemistry or energy, requiring the use of stainless steel grades. LBM can offer comparable and sometimes superior mechanical properties to those of wrought materials. However, we observed an anisotropic microstructure which results from the process, caused by the very high thermal gradients along the building axis. This microstructure can be harmful depending on the application. For this reason, control and prediction of the microstructure are important to ensure the improvement and reproducibility of the mechanical properties. This study is focused on the 316L SS grade and aims at understanding the solidification and transformation mechanisms during process. Experiments to analyse the nucleation and growth of the microstructure obtained by the LBM process according to several conditions. These samples have been designed on different type of support bulk and lattice. Samples are produced on ProX DMP 200 LBM device. For the two conditions the analysis of microstructures, thanks to SEM and EBSD, revealed a single phase Austenite with preferential crystallite growth along the (100) plane. The microstructure was presented a hierarchical structure consisting columnar grains sizes in the range of 20-100 µm and sub grains structure of size 0.5 μm. These sub-grains were found in different shapes (columnar and cellular). This difference can be explained by a variation of the thermal gradient and cooling rate or element segregation while no sign of element segregation was found at the sub-grain boundaries. A high dislocation concentration was observed at sub-grain boundaries. These sub-grains are separated by very low misorientation walls ( < 2°) this causes a lattice of curvature inside large grain. A discussion is proposed on the occurrence of these microstructures formation, in regard of the LBM process conditions.

Keywords: selective laser melting, stainless steel, microstructure

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Authors: Zainab Abbas Soharwardi, Chunli Su, Harold Wilson Tumwitike Mapoma, Syed Zahid Aziz, Mahmut Ince

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This study investigated the spatial variations of groundwater chemistry used by communities in Lahore city with emphasis on arsenic (As) and fluoride (F) levels. A total of 472 tubewell samples were collected from 7 towns and analyzed for physical and chemical parameters, including pH, turbidity, electrical conductivity (EC), total dissolved solids (TDS), total hardness, HCO3, Ca2+, Mg2+, Na+, K+, SO42-, Cl-, NO3-, NO2-, F- and As. There were significant spatial variations observed for total hardness, TDS, HCO3, NO3 and As. In general, the south-east of the city displayed higher TH and HCO3 while the north-east showed significantly higher As concentrations attributed to the heterogeneity of the aquifer and industrial activities. In most cases, As was higher than WHO limit value. Indiscriminate disposal of domestic and commercial wastewater into River Ravi is the cause of elevated NO3 observed in the north-west compared to other places in the area. Investigation of the groundwater type revealed facies in the order: Ca-Mg-HCO3-SO4 > Mg-Ca-HCO3-SO4 > Ca-Mg-HCO3-SO4-Cl > Mg-Ca-HCO3-SO4 > Ca-HCO3-SO4 > Ca-Mg-SO4-HCO3. The plausible mineralization control mechanism seems to be that of carbonate weathering, although silicate weathering is probable. Moreover, PHREEQC model results showed that the groundwater was under saturated with respect to evaporites (anhydrite, fluorite, gypsum and halite) while generally equilibrium to saturated with respect to aragonite, calcite and dolomite. The Hierarchical Cluster Analysis (HCA) showed that pH significantly affected As, F, NO3 and NO2 while HCO3 contributing most to the observed TDS values in Lahore. It is concluded that inherent mineral dissolution/ precipitation, pH, oxic conditions, anthropogenic activities, atmospheric transport/ wet deposition, microbial activities and surface soil characteristics play their significant roles in elevating both As and F in the city's groundwater.

Keywords: Lahore, arsenic, fluoride, groundwater

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Authors: Joseph Omeiza Alao

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The wobbly state of waste management and the high level of environmental irresponsibility is a threat to environmental security, which invariably endangered public health, regional groundwater systems and atmospheric condition. The dumping of waste materials in water bodies and gutters and the frequent burning of waste materials heaped at dumpsites as well depict the highest level of environmental indiscipline. These unruly human factors have compelled this study to apply four different techniques for environmental impact assessment and the possible public health risks of poor waste management in Nigeria. The techniques include a geophysical survey (resistivity data acquisition), dispatched questionnaire surveys, physiochemical water analysis and a physical survey of several dumpsites. While the resistivity data indicates high-level dumpsite leachate invading the ground soil down to the water table, the physiochemical water analysis depicts high content of BOD (401 – 711) mg/l, COD (731 – 1312) mg/l, TDS (419 – 1871) mg/l and heavy metals (0.014 – 1.971) mg/l present in the regional groundwater systems, which have altered the chemistry of the regional groundwater. The resistivity data shows that the overburdened soil layer overlaying the regional groundwater systems was very low (4.5 Ωm – 151 Ωm) as against the existing data (180 Ωm – 3500 Ωm). However, the physical surveys and the dispatched questionnaire surveys explore the depth of environmental irresponsibility among the citizen. While the imprints of gross environmental indiscipline may be absolutely irreversible, adequate knowledge of the environmental implications of careless waste disposal. After a critical examination of the current waste management strategies in Nigeria, the study suggests a future direction for environmental security and sustainability. Several influential regional factors, such as geology, climatic conditions, and hydrology, were also discussed.

Keywords: groundwater, environmental indiscipline, waste management, water analysis, leachate plumes, public health

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Authors: Roopchand Tandon, Zaheer Khan Yusufzai, R. Manna, R. K. Mandal

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Present work describes microstructures, mechanical properties, and texture characteristics of the friction stir processed AA7075T7352 aluminum alloy. Phases were analyzed with the help of x-ray diffractometre (XRD), transmission electron microscope (TEM) along with the differential scanning calorimeter (DSC). Depth-wise microstructures and dislocation characteristics from the nugget-zone of the friction stir processed specimens were studied using the bright field (BF) and weak beam dark-field (WBDF) TEM micrographs, and variation in the microstructures as well as dislocation characteristics were the noteworthy features found. XRD analysis display changes in the chemistry as well as size of the phases in the nugget and heat affected zones (Nugget and HAZ). Whereas the base metal (BM) microstructures remain un-affected. High density dislocations were noticed in the nugget regions of the processed specimen, along with the formation of dislocation contours and tangles. .The ɳ’ and ɳ phases, along with the GP-Zones were completely dissolved and trapped by the dislocations. Such an observations got corroborated to the improved mechanical as well as stress corrosion cracking (SCC) performances. Bulk texture and residual stress measurements were done by the Panalytical Empyrean MRD system with Co- kα radiation. Nugget zone (NZ) display compressive residual stress as compared to thermo-mechanically(TM) and heat affected zones (HAZ). Typical f.c.c. deformation texture components (e.g. Copper, Brass, and Goss) were seen. Such a phenomenon is attributed to the enhanced hardening as well as other mechanical performance of the alloy. Mechanical characterizations were done using the tensile test and Anton Paar Instrumented Micro Hardness tester. Enhancement in the yield strength value is reported from the 89MPa to the 170MPa; on the other hand, highest hardness value was reported in the nugget-zone of the processed specimens.

Keywords: aluminum alloy, mechanical characterization, texture characterstics, friction stir processing

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Authors: Bauta J., Raynaud C., Vaca-Medina G., Simon V., Roully A., Vandenbossche V.

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Sargassum is a brown algae, originally found in the Sargasso Sea, located in the Caribbean region and the Gulf of Mexico. The flow of Sargassum is becoming a critical environmental problem all over the Caribbean islands particularly. In Guadeloupe alone, around 80,000 tons of seaweed are stranded during the season. Since the appearance of the first waves of Sargassum algae, several measures have been taken to collect them to keep the beaches clean. Nevertheless, 90% of the collected algae are currently stored without recovery. The lack of research initiative demands a more in-depth exploration of Sargassum algae chemistry, targeted towards added value applications and their development. In this context, the aim of the study was to develop a biorefinery process to valorize Sargassum as a source of bioactive natural substances and as raw material to produce biomaterials simultaneously. The technology used was the twin-screw extrusion, which allows to achieve continuously in the same machine different unit fractionation operations. After the identification of the molecules of interest in Sargassum algae, different operating conditions of thermo-mechanical treatment were applied in a twin-screw extruder. The nature of the solvent, the configuration of the extruder, the screw profile, and the temperature profile were studied in order to fractionate the algal biomass and to allow the recovery of a bioactive liquid fraction of interest and a solid residue suitable for the production of biomaterials. Each bioactive liquid fraction was characterized and strategic ways of adding value were proposed. In parallel, the possibility of using the solid residue to produce biomaterials was studied by setting up Dynamic Vapour Sorption (DVS) and basic Pressure-Volume-Temperature (PVT) analyses. The solid residue was molded by compression cooking. The obtained materials were finally characterized mechanically. The results obtained were very comforting and gave some perspectives to find an interesting valorization for the Sargassum algae.

Keywords: seaweeds, twin-screw extrusion, fractionation, bioactive compounds, biomaterials, biomass

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Authors: Arash Rafiei, Carroll Moore

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Leaching process as the first stage of hydrometallurgy is a multidisciplinary system including material properties, chemistry, reactor design, mechanics and fluid dynamics. Therefore, doing leaching system optimization by pure scientific methods need lots of times and expenses. In this work, a mixture of two titanium ores and one titanium slag are used for extracting titanium for leaching stage of TiO2 pigment production procedure. Optimum titanium extraction can be obtained from following strategies: i) Maximizing titanium extraction without selective digestion; and ii) Optimizing selective titanium extraction by balancing between maximum titanium extraction and minimum impurity digestion. The main difference between two strategies is due to process optimization framework. For the first strategy, the most important stage of production process is concerned as the main stage and rest of stages would be adopted with respect to the main stage. The second strategy optimizes performance of more than one stage at once. The second strategy has more technical complexity compared to the first one but it brings more economical and technical advantages for the leaching system. Obviously, each strategy has its own optimum operational zone that is not as same as the other one and the best operational zone is chosen due to complexity, economical and practical aspects of the leaching system. Experimental design has been carried out by using Taguchi method. The most important advantages of this methodology are involving different technical aspects of leaching process; minimizing the number of needed experiments as well as time and expense; and concerning the role of parameter interactions due to principles of multifactor-at-time optimization. Leaching tests have been done at batch scale on lab with appropriate control on temperature. The leaching tank geometry has been concerned as an important factor to provide comparable agitation conditions. Data analysis has been done by using reactor design and mass balancing principles. Finally, optimum zone for operational parameters are determined for each leaching strategy and discussed due to their economical and practical aspects.

Keywords: titanium leaching, optimization, experimental design, performance analysis

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Authors: L. Shafiq, A. Rigby

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All polyethylene processes are highly exothermic, and the safe removal of the heat of reaction is a fundamental issue in the process design. In slurry and gas processes, the velocity of the polymer particles in the reactor and external coolers can be very high, and under certain conditions, this can lead to static charging of these particles. Such static charged polymer particles may start building up on the reactor wall, limiting heat transfer, and ultimately leading to severe reactor fouling and forced reactor shut down. Statsafe™ is an FDA approved anti-fouling additive currently used around the world for polyolefin production as an anti-fouling additive. The unique polymer chemistry aids static discharge, which prevents the build-up of charged polyolefin particles, which could lead to fouling. Statsafe™ is being used and trailed in gas, slurry, and a combination of these technologies around the world. We will share data to demonstrate how the use of Statsafe™ allows more stable operation at higher solids level by eliminating static, which would otherwise prevent closer packing of particles in the hydrocarbon slurry. Because static charge generation depends also on the concentration of polymer particles in the slurry, the maximum slurry concentration can be higher when using Statsafe™, leading to higher production rates. The elimination of fouling also leads to less downtime. Special focus will be made on the impact anti-static additives have on catalyst performance within the polymerization process and how this has been measured. Lab-scale studies have investigated the effect on the activity of Ziegler Natta catalysts when anti-static additives are used at various concentrations in gas and slurry, polyethylene and polypropylene processes. An in-depth gas phase study investigated the effect of additives on the final polyethylene properties such as particle size, morphology, fines, bulk density, melt flow index, gradient density, and melting point.

Keywords: anti-static additives, catalyst performance, FDA approved anti-fouling additive, polymerisation

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Authors: Niharika Keot, Manabendra Sarma

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A thorough investigation of Ln3+ complexes with more than one inner-sphere water molecule is crucial for designing high relaxivity contrast agents (CAs) used in magnetic resonance imaging (MRI). This study accomplished a comparative stability analysis of two hexadentate (H3cbda and H3dpaa) and two heptadentate (H4peada and H3tpaa) ligands with Ln3+ ions. The higher stability of the hexadentate H3cbda and heptadentate H4peada ligands has been confirmed by the binding affinity and Gibbs free energy analysis in aqueous solution. In addition, energy decomposition analysis (EDA) reveals the higher binding affinity of the peada4− ligand than the cbda3− ligand towards Ln3+ ions due to the higher charge density of the peada4− ligand. Moreover, a mechanistic overview of water exchange kinetics has been carried out based on the strength of the metal–water bond. The strength of the metal–water bond follows the trend Gd–O47 (w) > Gd–O39 (w) > Gd–O36 (w) in the case of the tris-aquated [Gd(cbda)(H2O)3] and Gd–O43 (w) > Gd–O40 (w) for the bis-aquated [Gd(peada)(H2O)2]− complex, which was confirmed by bond length, electron density (ρ), and electron localization function (ELF) at the corresponding bond critical points. Our analysis also predicts that the activation energy barrier decreases with the decrease in bond strength; hence kex increases. The 17O and 1H hyperfine coupling constant values of all the coordinated water molecules were different, calculated by using the second-order Douglas–Kroll–Hess (DKH2) approach. Furthermore, the ionic nature of the bonding in the metal–ligand (M–L) bond was confirmed by the Quantum Theory of Atoms-In-Molecules (QTAIM) and ELF along with energy decomposition analysis (EDA). We hope that the results can be used as a basis for the design of highly efficient Gd(III)-based high relaxivity MRI contrast agents for medical applications.

Keywords: MRI contrast agents, lanthanide chemistry, thermodynamic stability, water exchange kinetics

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Authors: Mattea Carmen Castrovilli, Antonella Cartoni

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Electrospray ionisation (ESI), a well-established technique widely used to produce ion beams of biomolecules in mass spectrometry (ESI-MS), can be used for ambient soft landing of enzymes on a specific substrate. In this work, we show how the ambient electrospray deposition (ESD) technique can be successfully exploited for manufacturing a promising, green-friendly electrochemical amperometric laccase-based biosensor with unprecedented reuse and storage performance. These biosensors have been manufactured by spraying a laccase solution of 2μg/μL at 20% of methanol on a commercial carbon screen printed electrode (C-SPE) using a custom ESD set-up. The laccase-based ESD biosensor has been tested against catechol compounds in the linear range 2-100 μM, with a limit of detection of 1.7 μM, without interference from cadmium, chrome, arsenic, and zinc and without any memory effects, but showing a matrix effect in lake and well water. The ESD biosensor shows enhanced performances compared to the ones fabricated with other immobilization methods, like drop-casting. Indeed, it retains 100% activity up to two months of storage at ambient conditions without any special care and working stability up to 63 measurements on the same electrode just prepared and 20 on a one-year-old electrode subjected to redeposition together with a 100% resistance to use of the same electrode in subsequent days. The ESD method is a one-step, environmentally friendly method that allows the deposition of the bio-recognition layer without using any additional chemicals. The promising results in terms of storage and working stability also obtained with the more fragile lactate oxidase enzyme suggest these improvements should be attributed to the ESD technique rather than to the bioreceptor, highlighting how the ESD could be useful in reducing pollution from disposable devices. Acknowledgment: The understanding at the molecular level of this promising biosensor by using different spectroscopies, microscopies and analytical techniques is the subject of our PRIN 2022 project ESILARANTE.

Keywords: reuse, storage performance, immobilization, electrospray deposition, biosensor, laccase, catechol detection, green chemistry

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