Search results for: metabolizeable energy

Authors: Aimen Saleh

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The Silurian Lower Acacus sandstone is one of the main reservoirs in North West Libya. Our aim in this study is to grasp a robust understanding of the hydrocarbon potential and distribution in the area. To date, the depositional environment of the Lower Acacus reservoir still open to discussion and contradiction. Henceforth, building three dimensional (3D) property modelling is one way to support the analysis and description of the reservoir, its properties and characterizations, so this will be of great value in this project. The 3D model integrates different data set, these incorporates well logs data, petrophysical reservoir properties and seismic data as well. The finalized depositional environment model of the Lower Acacus concludes that the area is located in a deltaic transitional depositional setting, which ranges from a wave dominated delta into tide dominated delta type. This interpretation carried out through a series of steps of model generation, core description and Formation Microresistivity Image tool (FMI) interpretation. After the analysis of the core data, the Lower Acacus layers shows a strong effect of tidal energy. Whereas these traces found imprinted in different types of sedimentary structures, for examples; presence of some crossbedding, such as herringbones structures, wavy and flaser cross beddings. In spite of recognition of some minor marine transgression events in the area, on the contrary, the coarsening upward cycles of sand and shale layers in the Lower Acacus demonstrate presence of a major regressive phase of the sea level. However, consequently, we produced a final package of this model in a complemented set of facies distribution, porosity and oil presence. And also it shows the record of the petroleum system, and the procedure of Hydrocarbon migration and accumulation. Finally, this model suggests that the area can be outlined into three main segments of hydrocarbon potential, which can be a textbook guide for future exploration and production strategies in the area.

Keywords: Acacus, Ghadames , Libya, Silurian

Procedia PDF Downloads 143

Authors: Sanjiv Kumar Soni, Chetna Janveja

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The approach of utilizing zero cost kitchen waste residues for growing suitable strains of fungi for the induction of a cocktail of hydrolytic enzymes and ethanol generation has been validated in the present study with the objective of developing an indigenous biorefinery for low cost bioethanol production with the generation of zero waste. Solid state fermentation has been carried out to evaluate the potential of various steam pretreated kitchen waste residues as substrates for the co-production of multiple carbohydrases including cellulases, hemicellulases, pectinase and amylases by a locally isolated strain of Aspergillus niger C-5. Of all the residues, potato peels induced the maximum yields of all the enzyme components corresponding to 64.0±1.92 IU of CMCase, 17.0±0.54 IU of FPase , 42.8±1.28 IU of β-glucosidase, 990.0±28.90 IU of xylanase, 53.2±2.12 IU of mannanase, 126.0±3.72 IU of pectinase, 31500.0±375.78 IU of α-amylase and 488.8±9.82 IU of glucoamylase/g dry substrate respectively. Saccharification of various kitchen refuse residues using inhouse produced crude enzyme cocktail resulted in the release of 610±10.56, 570±8.89, 435±6.54, 475±4.56, 445±4.27, 385±4.49, 370±6.89, 490±10.45 mg of total reducing sugars/g of dried potato peels, orange peels, pineapple peels, mausami peels, onion peels, banana stalks, pea pods and composite mixture respectively revealing carbohydrate conversion efficiencies in the range of 97.0-99.4%. After fermentation of released hexoses by Saccharomyces cerevisae, ethanol yields ranging from 80-262 mL/ kg of dry residues were obtained. The study has successfully evaluated the valorization of kitchen garbage, a highly biodegradable component in Municipal Solid Waste by using it as a substrate for the in-house co-production of multiple carbohydrases and employing the steam treated residues as a feed stock for bioethanol production. Such valorization of kitchen garbage may reduce the level of Municipal Solid Waste going into land-fills thus lowering the emissions of greenhouse gases. Moreover, the solid residue left after the bioconversion may be used as a biofertilizer for improving the fertility of the soils.

Keywords: kitchen waste, bioethanol, solid waste, bioconversion, waste management

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Authors: Isadora Bugarin, Taygoara F. de Oliveira

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Binary fluids and emulsions, in general, are present in a vast range of industrial, medical, and scientific applications, showing complex behaviors responsible for defining the flow dynamics and the system operation. However, the literature describing those highlighted fluids in non-isothermal models is currently still limited. The present work brings a detailed investigation on droplet migration due to natural convection in square enclosure, aiming to clarify the effects of drop viscosity on the flow dynamics by showing how distinct viscosity ratios (droplet/ambient fluid) influence the drop motion and the final movement pattern kept on stationary regimes. The analysis was taken by observing distinct combinations of Rayleigh number, drop initial position, and viscosity ratios. The Navier-Stokes and Energy equations were solved considering the Boussinesq approximation in a laminar flow using the finite differences method combined with the Level Set method for binary flow solution. Previous results collected by the authors showed that the Rayleigh number and the drop initial position affect drastically the motion pattern of the droplet. For Ra ≥ 10⁴, two very marked behaviors were observed accordingly with the initial position: the drop can travel either a helical path towards the center or a cyclic circular path resulting in a closed cycle on the stationary regime. The variation of viscosity ratio showed a significant alteration of pattern, exposing a large influence on the droplet path, capable of modifying the flow’s behavior. Analyses on viscosity effects on the flow’s unsteady Nusselt number were also performed. Among the relevant contributions proposed in this work is the potential use of the flow initial conditions as a mechanism to control the droplet migration inside the enclosure.

Keywords: binary fluids, droplet motion, level set method, natural convection, viscosity

Procedia PDF Downloads 117

Authors: Julie Connelly, Tanvi Toprani, Xin Xie, Dhinoth Kumar Bangarusamy, Kris C. Gunsalus

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The overuse of antibiotics worldwide has contributed to the development of multi-drug resistant (MDR) pathogenic bacterial strains. There is an increasing urgency to discover antibiotics to combat MDR pathogens. The microbiome of the Arabian Gulf is a largely unexplored and potentially rich source of novel bioactive compounds. Microbes that inhabit the Abu Dhabi coastal regions adapt to extreme environments with high salinity, hot temperatures, large temperature fluctuations, and acute exposure to solar energy. The microbes native to this region may produce unique metabolites with therapeutic potential as antibiotics and antifungals. We have isolated 200 pure bacterial strains from mangrove sediments, cyanobacterial mats, and coral reefs of the Abu Dhabi region. In this project, we aim to screen the marine bacterial strains to identify antibiotics, in particular undocumented compounds that show activity against existing antibiotic-resistant strains. We have acquired the ESKAPE pathogen panel, which consists of six antibiotic-resistant gram-positive and gram-negative bacterial pathogens that collectively cause most clinical infections. Our initial efforts of the primary screen using colony-picking co-culture assay have identified several candidate marine strains producing potential antibiotic compounds. We will next apply different assays, including disk-diffusion and broth turbidity growth assay, to confirm the results. This will be followed by bioactivity-guided purification and characterization of target compounds from the scaled-up volume of candidate strains, including SPE fraction, HPLC fraction, LC-MS, and NMR. For antimicrobial compounds with unknown structures, our final goal is to investigate their mode of action by identifying the molecular target.

Keywords: marine bacteria, natural products, drug discovery, ESKAPE panel

Procedia PDF Downloads 75

Authors: Rima Almalla

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The purpose of the research project in Geography is to evaluate the applicability of urban green infrastructure approach in Finnish climate. The key focus will be on the operation and efficiency of green infrastructure on urban stormwater management. Green infrastructure approach refers to the employment of sufficient green covers as a modern and smart environmental solution to improve the quality of urban environments. Green infrastructure provides a wide variety of micro-scale ecosystem services, such as stormwater runoff management, regulation of extreme air temperatures, reduction of energy consumption, plus a variety of social benefits and human health and wellbeing. However, the cold climate of Finland with seasonal ground frost, snow cover and relatively short growing season bring about questions of whether green infrastructure works as efficiently as expected. To tackle this question, green infrastructure solutions will be studied and analyzed with manifold methods: stakeholder perspectives regarding existing and planned GI solutions will be collected by web based questionnaires, semi structured interviews and group discussions, and analyzed in both qualitative and quantitative methods. Targeted empirical field campaigns will be conducted on selected sites. A systematic literature review with global perspective will support the analyses. The findings will be collected, compiled and analyzed using geographic information systems (GIS). The findings of the research will improve our understanding of the functioning of green infrastructure in the Finnish environment in urban stormwater management, as a landscape element for citizens’ wellbeing, and in climate change mitigation and adaptation. The acquired information will be shared with stakeholders in interactive co-design workshops. As green covers have great demand and potential globally, the conclusions will have relevance in other cool climate regions and may support Finnish business in green infrastructure sector.

Keywords: climate change adaptation, climate change, green infrastructure, stormwater

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Authors: L. A. Ostrovsky, Yu. A. Stepanyants

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Effect of Earth rotation on nonlinear waves is a practically important and theoretically challenging problem of fluid mechanics and geophysics. Whereas the large-scale, geostrophic processes such as Rossby waves are a classical object of oceanic and atmospheric physics, rotation effects on mesoscale waves are not well studied. In particular, the Coriolis force can radically modify the behavior of nonlinear internal gravity waves in the ocean having spatial scales of 1-10 kilometers and time durations of few hours. In the last decade, such a non-trivial behavior was observed more than once. Similar effects are possible for magnetic sound in the ionosphere. Here we outline the main physical peculiarities in the behavior of nonlinear internal waves due to the rotation effect and present some results of our recent studies. The consideration is based on the fourth-order equation derived by one of the authors as a rotation-modified Korteweg–de Vries (rKdV) equation which includes two types of dispersion: one is responsible for the finiteness of depth as in the classical KdV equation; another is due to the Coriolis effect. This equation is, in general, non-integrable; moreover, under the conditions typical of oceanic waves (positive dispersion parameter), it does not allow solitary solutions at all. In the opposite case (negative dispersion) which is possible for, e.g., magnetic sound, solitary solutions do exist and can form complex bound states (multisoliton). Another non-trivial properties of nonlinear internal waves with rotation include, to name a few, the ‘terminal’ damping of the initial KdV soliton disappearing in a finite time due to radiation losses caused by Earth’s rotation, and eventual transformation of a KdV soliton into a wave packet (an envelope soliton). The new results to be discussed refer to the interaction of a soliton with a long background wave. It is shown, in particular, that in this case internal solitons can exist since the radiation losses are compensated by energy pumping from the background wave. Finally, the relevant oceanic observations of rotation effect on internal waves are briefly described.

Keywords: Earth rotation, internal waves, nonlinear waves, solitons

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Authors: Iacopo Testi, Diego Pajarito, Nicoletta Roberto, Carmen Greco

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Today, a consistent segment of the world’s population lives in urban areas, and this proportion will vastly increase in the next decades. Therefore, understanding the key trends in urbanization, likely to unfold over the coming years, is crucial to the implementation of sustainable urban strategies. In parallel, the daily amount of digital data produced will be expanding at an exponential rate during the following years. The analysis of various types of data sets and its derived applications have incredible potential across different crucial sectors such as healthcare, housing, transportation, energy, and education. Nevertheless, in city development, architects and urban planners appear to rely mostly on traditional and analogical techniques of data collection. This paper investigates the prospective of the data science field, appearing to be a formidable resource to assist city managers in identifying strategies to enhance the social, economic, and environmental sustainability of our urban areas. The collection of different new layers of information would definitely enhance planners' capabilities to comprehend more in-depth urban phenomena such as gentrification, land use definition, mobility, or critical infrastructural issues. Specifically, the research results correlate economic, commercial, demographic, and housing data with the purpose of defining the youth economic discomfort index. The statistical composite index provides insights regarding the economic disadvantage of citizens aged between 18 years and 29 years, and results clearly display that central urban zones and more disadvantaged than peripheral ones. The experimental set up selected the city of Rome as the testing ground of the whole investigation. The methodology aims at applying statistical and spatial analysis to construct a composite index supporting informed data-driven decisions for urban planning.

Keywords: data science, spatial analysis, composite index, Rome, urban planning, youth economic discomfort index

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Authors: Heri Hermansyah, Annisa Kurnia, A. Vania Anisya, Adi Surjosatyo, Yopi Sunarya, Rita Arbianti, Tania Surya Utami

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Lipase is one of biocatalyst which is applied commercially for the process in industries, such as bioenergy, food, and pharmaceutical industry. Nowadays, biocatalysts are preferred in industries because they work in mild condition, high specificity, and reduce energy consumption (high pressure and temperature). But, the usage of lipase for industry scale is limited by economic reason due to the high price of lipase and difficulty of the separation system. Immobilization of lipase is one of the solutions to maintain the activity of lipase and reduce separation system in the process. Therefore, we conduct a study about lipase immobilization with the adsorption-cross linking method using glutaraldehyde because this method produces high enzyme loading and stability. Lipase is immobilized on different kind of resin with the various functional group. Highest enzyme loading (76.69%) was achieved by lipase immobilized on anion macroporous which have anion functional group (OH^‑). However, highest activity (24,69 U/g support) through olive oil emulsion method was achieved by lipase immobilized on anion macroporous-chitosan which have amino (NH₂) and anion (OH^-) functional group. In addition, it also success to produce biodiesel until reach yield 50,6% through interesterification reaction and after 4 cycles stable 63.9% relative with initial yield. While for Aspergillus, niger lipase immobilized on anion macroporous-kitosan have unit activity 22,84 U/g resin and yield biodiesel higher than commercial lipase (69,1%) and after 4 cycles stable reach 70.6% relative from initial yield. This shows that optimum functional group on support for immobilization with adsorption-cross linking is the support that contains amino (NH₂) and anion (OH^-) functional group because they can react with glutaraldehyde and binding with enzyme prevent desorption of lipase from support through binding lipase with a functional group on support.

Keywords: adsorption-cross linking, immobilization, lipase, resin

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Authors: Yongrong Li, Ralf Domroes

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Due to significant energy savings, enablement of higher machining speed as well as environmentally friendly features, Minimum Quantity Lubrication (MQL) has been used for many machining processes efficiently. However, in the deep hole drilling field (small tool diameter D < 5 mm) and long tool (length L > 25xD) it is always a bottle neck for a single channel MQL system. The single channel MQL, based on the Venturi principle, faces a lack of enough oil quantity caused by dropped pressure difference during the deep hole drilling process. In this paper, a system concept based on a bypass design has explored its possibility to dynamically reach the required pressure difference between the air inlet and the inside of aerosol generator, so that the deep hole drilling demanded volume of oil can be generated and delivered to tool tips. The system concept has been investigated in static and dynamic laboratory testing. In the static test, the oil volume with and without bypass control were measured. This shows an oil quantity increasing potential up to 1000%. A spray pattern test has demonstrated the differences of aerosol particle size, aerosol distribution and reaction time between single channel and bypass controlled single channel MQL systems. A dynamic trial machining test of deep hole drilling (drill tool D=4.5mm, L= 40xD) has been carried out with the proposed system on a difficult machining material AlSi7Mg. The tool wear along a 100 meter drilling was tracked and analyzed. The result shows that the single channel MQL with a bypass control can overcome the limitation and enhance deep hole drilling with a small tool. The optimized combination of inlet air pressure and bypass control results in a high quality oil delivery to tool tips with a uniform and continuous aerosol flow.

Keywords: deep hole drilling, green production, Minimum Quantity Lubrication (MQL), near dry machining

Procedia PDF Downloads 205

Authors: Svetlana V. Topolyanskaya, Tatyana A. Eliseeva, Olga N. Vakulenko, Leonid I. Dvoretski

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Introduction: Limited data are available on osteoporosis in centenarians. Therefore, we evaluated bone mineral density in long-living patients with coronary artery disease (CAD). Methods: 202 patients hospitalized with CAD were enrolled in this cross-sectional study. The patients' age ranged from 90 to 101 years. The majority of study participants (64.4%) were women. The main exclusion criteria were any disease or medication that can lead to secondary osteoporosis. Bone mineral density (BMD) was measured by dual-energy X-ray absorptiometry. Results: Normal lumbar spine BMD was observed in 40.9%, osteoporosis – in 26.9%, osteopenia – in 32.2% of patients. Normal proximal femur BMD values were observed in 21.3%, osteoporosis – in 39.9%, and osteopenia – in 38.8% of patients. Normal femoral neck BMD was registered only in 10.4% of patients, osteoporosis was observed in 60.4%, osteopenia in 29.2%. Significant positive correlation was found between all BMD values and body mass index of patients (p < 0.001). Positive correlation was registered between BMD values and serum uric acid (p=0.0005). The likelihood of normal BMD values with hyperuricemia increased 3.8 times, compared to patients with normal uric acid, who often have osteoporosis (Odds Ratio=3.84; p = 0.009). Positive correlation was registered between all BMD values and body mass index (p < 0.001). Positive correlation between triglycerides levels and T-score (p=0.02), but negative correlation between BMD and HDL-cholesterol (p=0.02) were revealed. Negative correlation between frailty severity and BMD values (p=0.01) was found. Positive correlation between BMD values and functional abilities of patients assessed using Barthel index (r=0,44; p=0,000002) and IADL scale (r=0,36; p=0,00008) was registered. Fractures in history were observed in 27.6% of patients. Conclusions: The study results indicate some features of BMD in long-livers. In the study group, significant relationships were found between bone mineral density on the one hand, and patients' functional abilities on the other. It is advisable to further study the state of bone tissue in long-livers involving a large sample of patients.

Keywords: osteoporosis, bone mineral density, centenarians, coronary artery disease

Procedia PDF Downloads 144

Authors: Kefi Rahmadio, Filipus Armando Ginting, Richard Nainggolan

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This research shows the formation of the West Buru Basin and the potential utilization of this West Buru Basin as a geothermal potential. The research area is West Buru Island which is part of the West Buru Basin. The island is located in Maluku Province, with its capital city named Namlea. The island is divided into 10 districts, namely District Kepalamadan, Airbuaya District, Wapelau District, Namlea District, Waeapo District, Batabual District, Namrole District, Waesama District, Leksula District, and Ambalau District. The formation in this basin is Permian-Quarter. They start from the Formation Ghegan, Dalan Formation, Mefa Formation, Kuma Formation, Waeken Formation, Wakatin Formation, Ftau Formation and Leko Formation. These formations are composing this West Buru Basin. Determination of prospect area in the geothermal area with preliminary investigation stage through observation of manifestation, topographic shape and structure are found around prospect area. This is done because there is no data of earth that support the determination of prospect area more accurately. In Waepo area, electric power generated based on field observation and structural analysis, geothermal area of ​Waeapo was approximately 6 km², with reference to the SNI 'Classification of Geothermal Potential' (No.03-5012-1999), an area of ​​1 km² is assumed to be 12.5 MWe. The speculative potential of this area is (Q) = 6 x 12.5 MWe = 75 MWe. In the Bata Bual area, the geothermal prospect projected 4 km², the speculative potential of the Bata Bual area is worth (Q) = 4 x 12.5 MWe = 50 MWe. In Kepala Madan area, based on the estimation of manifestation area, there is a wide area of ​​prospect in Kepala Madan area about 4 km². The geothermal energy potential of the speculative level in Kepala Madan district is (Q) = 4 x 12.5 MWe = 50 MWe. These three areas are the largest geothermal potential on the island of West Buru. From the above research, it can be concluded that there is potential in West Buru Island. Further exploration is needed to find greater potential. Therefore, researchers want to explain the geothermal potential contained in the West Buru Basin, within the scope of West Buru Island. This potential can be utilized for the community of West Buru Island.

Keywords: West Buru basin, West Buru island, potential, Waepo, Bata Bual, Kepala Madan

Procedia PDF Downloads 225

Authors: Mohammad Hossein Mohammadi Sanjani, Ashknaz Oraee, Oriol Gomis Bellmunt, Vinicius Albernaz Lacerda Freitas

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The use of distributed and renewable sources in power systems has grown significantly, recently. One the most popular sources are wind farms which have grown massively. However, ¬wind farms are connected to the grid, this can cause problems such as reduced voltage stability, frequency fluctuations and reduced dynamic stability. Variable speed generators (asynchronous) are used due to the uncontrollability of wind speed specially Doubley Fed Induction Generators (DFIG). The most important disadvantage of DFIGs is its sensitivity to voltage drop. In the case of faults, a large volume of reactive power is induced therefore, use of FACTS devices such as SVC and STATCOM are suitable for improving system output performance. They increase the capacity of lines and also passes network fault conditions. In this paper, in addition to modeling the reactive power control system in a DFIG with converter, FACTS devices have been used in a DFIG wind turbine to improve the stability of the power system containing two synchronous sources. In the following paper, recent optimal control systems have been designed to minimize fluctuations caused by system disturbances, for FACTS devices employed. For this purpose, a suitable method for the selection of nine parameters for MPSH-phase-post-phase compensators of reactive power compensators is proposed. The design algorithm is formulated ¬¬as an optimization problem searching for optimal parameters in the controller. Simulation results show that the proposed controller Improves the stability of the network and the fluctuations are at desired speed.

Keywords: renewable energy sources, optimization wind power plant, stability, reactive power compensator, double-feed induction generator, optimal control, genetic algorithm

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Authors: Aurora Gitto, Philipp Proksch

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The presence of various microorganisms (bacteria, fungi) in surface water and groundwater represents an important issue for human health worldwide. The matrix-assisted laser desorption/ionization-time of flight mass spectrometry (MALDI-TOF-MS) has emerged as a promising and reliable tool for bacteria identification in clinical diagnostic microbiology and environmental strains thanks to an ionization technique that uses a laser energy absorbing matrix to create ions from large molecules with minimal fragmentation. The study aims first to conceptualise and set up library information and create a comprehensive database of MALDI-TOF-MS spectra from environmental water samples. The samples were analysed over a year (2021-2022) using membrane filtration methodology (0.45 μm and 0.22 μm) and then isolated on R2A agar for a period of 5 days and Yeast extract agar growing at 22 °C up to 4 days and 37 °C for 48 hours. The undetected organisms by MALDI-TOF-MS were analysed by PCR and then sequenced. The information obtained by the sequencing was further implemented in the MALDI-TOF-MS library. Among the culturable bacteria, the results show how the incubator temperature affects the growth of some genera instead of others, as demonstrated by Pseudomonas sp., which grows at 22 °C, compared to Bacillus sp., which is abundant at 37 °C. The bacteria community shows a variation in composition also between the media used, as demonstrated with R2A agar which has been defined by a higher presence of organisms not detected compared to YEA. Interesting is the variability of the Genus over one year of sampling and how the seasonality impacts the bacteria community; in fact, in some sampling locations, we observed how the composition changed, moving from winter to spring and summer. In conclusion, the bacteria community in groundwater and river bank filtration represents important information that needs to be added to the library to simplify future water quality analysis but mainly to prevent potential risks to human health.

Keywords: water quality, MALDI-TOF-MS, sequencing, library

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Authors: Smriti Pahwa, Karishma Vats, Aditi Macwan, Jija Dutt, Sumukhi Vaid

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Age approporiate complementary feeding has been stressed upon for sound young child nutrition and appropriate growth. National Infant and Young Child Feeding guidelines, policies and programs indicate cognizance of the issue taken by the country’s government, policy makers and technical experts. However, it is important that ordinary people, the caregivers of young children too understand the importance of appropriate feeding. For this, an interface might be required where ordinary people could participate in assessing the gaps in IYCF as a first step to take subsequent action. In this context an attempt was made to extrapolate a citizen led learning level survey that has been involving around 25000 ordinary citizens to reach out to 600,000 children annually for over a decade in India. Based on this philosophy of involving ordinary people in simple assessments to produce understandable actionable evidence, a rapid diet assessment tool was developed and collected from caregivers of 90 < 3year children from two urban clusters in Ahmedabad and Baroda, Gujarat. Target sample for pilot was selected after cluster census. Around half the mothers reported that they had not yet introduced water or other fluids to their < 6 month babies. However, about a third were already feeding them food other than mother’s milk. Although complementary feeding was initiated in almost all (95%) children more than 6 months old, frequency was suboptimal in 60%; in 80% cases no measure was taken to either improve energy or nutrient density; only 33% were fed protective foods; Green Leafy Vegetables consumption was negligible (1.4%). Anganwadi food was not consumed. By engaging ordinary people to generate evidence and understand the gaps, such assessments have the potential to be used to generate useful evidence for action at scale as well as locally.

Keywords: citizen led, grass root engagement, IYCF (Infant and Young Child Feeding), rapid diet assessment, under nutrition

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Authors: Joanna Cabaj, Sylwia Baluta, Karol Malecha, Kamila Drzozga

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Catecholamines are the principal neurotransmitters that mediate a variety of the central nervous system functions, such as motor control, cognition, emotion, memory processing, and endocrine modulation. Dysfunctions in catecholamine neurotransmission are induced in some neurologic and neuropsychiatric diseases. Changeable neurotransmitters level in biological fluids can be a marker of several neurological disorders. Because of its significance in analytical techniques and diagnostics, sensitive and selective detection of neurotransmitters is increasingly attracting a lot of attention in different areas of bio-analysis or biomedical research. Recently, fluorescent techniques for detection of catecholamines have attracted interests due to their reasonable cost, convenient control, as well as maneuverability in biological environments. Nevertheless, with the observed need for a sensitive and selective catecholamines sensor, the development of a convenient method for this neurotransmitter is still at its basic level. The manipulation of nanostructured materials in conjunction with biological molecules has led to the development of a new class of hybrid modified biosensors in which both enhancement of charge transport and biological activity preservation may be obtained. Immobilization of biomaterials on electrode surfaces is the crucial step in fabricating electrochemical as well as optical biosensors and bioelectronic devices. Continuing systematic investigation in the manufacturing of enzyme–conducting sensitive systems, here is presented a convenient fluorescence sensing strategy for catecholamines detection based on FRET (fluorescence resonance energy transfer) phenomena observed for, i.e., complexes of Fe²⁺ and epinephrine. The biosensor was constructed using low temperature co-fired ceramics technology (LTCC). This sensing system used the catalytical oxidation of catecholamines and quench of the strong luminescence of obtained complexes due to FRET. The detection process was based on the oxidation of substrate in the presence of the enzyme–laccase/tyrosinase.

Keywords: biosensor, conducting polymer, enzyme, FRET, LTCC

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Authors: Sung-Jun Yoo, Kazuhide Ito

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In this study, a comprehensive computer simulated person (CSP) that integrates computational human model (virtual manikin) and respiratory tract model (virtual airway), was applied for estimation of indoor environmental quality. Moreover, an inclusive prediction method was established by integrating computational fluid dynamics (CFD) analysis with advanced CSP which is combined with physiologically-based pharmacokinetic (PBPK) model, unsteady thermoregulation model for analysis targeting micro-climate around human body and respiratory area with high accuracy. This comprehensive method can estimate not only the contaminant inhalation but also constant interaction in the contaminant transfer between indoor spaces, i.e., a target area for indoor air quality (IAQ) assessment, and respiratory zone for health risk assessment. This study focused on the usage of the CSP as an air/thermal quality sensor in indoors, which means the application of comprehensive model for assessment of IAQ and thermal environmental quality. Demonstrative analysis was performed in order to examine the applicability of the comprehensive model to the heating, ventilation, air conditioning (HVAC) control scheme. CSP was located at the center of the simple model room which has dimension of 3m×3m×3m. Formaldehyde which is generated from floor material was assumed as a target contaminant, and flow field, sensible/latent heat and contaminant transfer analysis in indoor space were conducted by using CFD simulation coupled with CSP. In this analysis, thermal comfort was evaluated by thermoregulatory analysis, and respiratory exposure risks represented by adsorption flux/concentration at airway wall surface were estimated by PBPK-CFD hybrid analysis. These Analysis results concerning IAQ and thermal comfort will be fed back to the HVAC control and could be used to find a suitable ventilation rate and energy requirement for air conditioning system.

Keywords: CFD simulation, computer simulated person, HVAC control, indoor environmental quality

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Authors: Damilola Mofikoya

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Developed countries account for a large proportion of greenhouse gas emissions. In the last decade, countries including the United States and China have made a commitment to cut down carbon emissions by signing the Paris Climate Agreement. However, carbon neutrality is a challenging issue to tackle at the country level because of the scale of the problem. To overcome this challenge, cities are at the forefront of these efforts. Many cities in the United States are taking strategic actions and proposing programs and initiatives focused on renewable energy, green transportation, less use of fossil fuel vehicles, etc. There have been concerns about the implications of those strategies and a lack of community engagement. This paper is focused on community-based efforts that help actualize the reduction of carbon footprint through sustained and inclusive action. Existing zero-carbon assessment tools are examined to understand variables and indicators associated with the zero-carbon goals. Based on a broad, systematic review of literature on community strategies, and existing zero-carbon assessment tools, a dashboard was developed to help simplify and demystify carbon neutrality goals at a community level. The literature was able to shed light on the key contributing factors responsible for the success of community efforts in carbon neutrality. Stakeholder education is discussed as one of the strategies to help communities take action and generate momentum. The community-based efforts involving individuals and residents, such as reduction of food wastages, shopping preferences, transit mode choices, and healthy diets, play an important role in the context of zero-carbon initiatives. The proposed community-based dashboard will emphasize the importance of sustained, structured, and collective efforts at a communal scale. Finally, the present study discusses the relationship between life expectancy and quality of life and how it affects carbon neutrality in communities.

Keywords: carbon footprint, communities, life expectancy, quality of life

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Authors: Natasha Botha, Gary Corderely, Helen M. Inglis

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With the move to cleaner energy applications the transport industry is working towards on-board hydrogen, or compressed natural gas-fuelled vehicles. A popular method for storage is to use composite overwrapped pressure vessels (COPV) because of their high strength to weight ratios. The proper design of these COPVs are according to international standards; this study aims to provide a preliminary design for a 350 Bar Type IV COPV (i.e. a polymer liner with a composite overwrap). Netting analysis, a popular analytical approach, is used as a first step to generate an initial design concept for the composite winding. This design is further improved upon by following the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel standards, Section X: Fibre-reinforced composite pressure vessels. A design program based on these two approaches is developed using Python. A numerical model of a burst test simulation is developed based on the two approaches and compared. The results indicate that the netting analysis provides a good preliminary design, while the ASME-based design is more robust and accurate as it includes a better approximation of the material behaviour. Netting analysis is an easy method to follow when considering an initial concept design for the composite winding when not all the material characteristics are known. Once these characteristics have been fully defined with experimental testing, an ASME-based design should always be followed to ensure that all designs conform to international standards and practices. Future work entails more detailed numerical testing of the design for improvement, this will include the boss design. Once finalised prototype manufacturing and experimental testing will be conducted, and the results used to improve on the COPV design.

Keywords: composite overwrapped pressure vessel, netting analysis, design, American Society of Mechanical Engineers section x, fiber-reinforced, hydrogen storage

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Authors: Madiha El Awamie, Catherine Rees

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Natural preservatives have been used as alternatives to traditional chemical preservatives; however, a limited number have been commercially developed and many remain to be investigated as sources of safer and effective antimicrobials. In this study, we have been investigating the antimicrobial activity of an extract of Glycyrrhiza glabra (liquorice) that was provided as a waste material from the production of liquorice flavourings for the food industry, and to investigate if this retained the expected antimicrobial activity so it could be used as a natural preservative. Antibacterial activity of liquorice extract was screened for evidence of growth inhibition against eight species of Gram-negative and Gram-positive bacteria, including Listeria monocytogenes, Listeria innocua, Staphylococcus aureus, Enterococcus faecalis and Bacillus subtilis. The Gram-negative bacteria tested include Pseudomonas aeruginosa, Escherichia coli and Salmonella typhimurium but none of these were affected by the extract. In contrast, for all of the Gram-positive bacteria tested, growth was inhibited as monitored using optical density. However parallel studies using viable count indicated that the cells were not killed meaning that the extract was bacteriostatic rather than bacteriocidal. The Minimum Inhibitory Concentration [MIC] and Minimum Bactericidal Concentration [MBC] of the extract was also determined and a concentration of 50 µg ml^-1 was found to have a strong bacteriostatic effect on Gram-positive bacteria. Microscopic analysis indicated that there were changes in cell shape suggesting the cell wall was affected. In addition, the use of a reporter strain of Listeria transformed with the bioluminescence genes luxABCDE indicated that cell energy levels were reduced when treated with either 12.5 or 50 µg ml^-1 of the extract, with the reduction in light output being proportional to the concentration of the extract used. Together these results suggest that the extract is inhibiting the growth of Gram-positive bacteria only by damaging the cell wall and/or membrane.

Keywords: antibacterial activity, bioluminescence, Glycyrrhiza glabra, natural preservative

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Authors: J. Izan, E.I. Tengku Azmina, F. Pey Thing

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Sustainability has been introduced globally since the emerging of the advancement of technology and product development in various aspects. This concept is regarded highly, listed among the seventeenth elements in Sustainable Development Goals (SDG), especially by developed countries in any of their development plans and being considered in the development of the developing countries. It is such as the concept of sustainability can undeniably provide a medium where the cost used by energy consumption and pollution problems can be greatly reduced. In Malaysia, many rules and policies had been advocated to achieve sustainability; however, the practice and implementation as well the enforcement to ensure its implementation are still not great. University, as an educational institution, shall practice and implement sustainability concepts in as much aspect as possible as a positive example for a wider community. University Malaysia Terengganu (UMT) has already published a blueprint guide in 2015, aims to introduce and implement sustainable practice in the university, and solid waste is one of the key elements highlighted. This study was conducted to determine the status of solid waste management practice among the university community associated with several factors that facilitate the room for sustainable management, as drawn in the established blueprint document. The quantitative analysis was carried out via survey conducted online, acquired the questions on green campus concept and implementation in general and solid waste in particular. The results showed that community UMT showed a high level of awareness and knowledge on sustainable solid waste; however, low percentage in managing solid waste in a sustainable manner. Respondents suggested that stringent guidelines and the establishment of policy greatly help in the realization and enforcement of sustainable solid waste handling and management. Facilities such as waste collection centre with separation and segregation containers will motivate the community to practice 3Rs on a daily basis. This will eventually reduce the generation of waste need to be sent to landfill hence reduce the disposal cost. Prolong, and continuous campaign on sustainable solid waste management need to be carried out more frequently.

Keywords: management, solid waste, sustainability, university

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Authors: Rani Fernandez

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As global concerns regarding environmental degradation and climate change intensify, the imperative for sustainable living has never been more critical. This research delves into the role of eco-products in everyday life as a pivotal strategy for achieving sustainability. The study investigates the awareness, adoption, and impact of eco-friendly products on individual and community levels. The research employs a mixed-methods approach, combining surveys, interviews, and case studies to explore consumer perceptions, behaviours, and motivations surrounding the use of eco-products. Additionally, life cycle assessments are conducted to evaluate the environmental footprint of selected eco-products, shedding light on their tangible contributions to sustainability. The findings reveal the diverse range of eco-products available in the market, from biodegradable packaging to energy-efficient appliances, and the extent to which consumers integrate these products into their daily routines. Moreover, the research examines the challenges and opportunities associated with widespread adoption, considering factors such as cost, accessibility, and efficacy. In addition to individual consumption patterns, the study investigates the broader societal impact of eco-product integration. It explores the potential for eco-products to drive systemic change by influencing supply chains, corporate practices, and government policies. The research highlights successful case studies of communities or businesses that have effectively incorporated eco-products, providing valuable insights into scalable models for sustainability. Ultimately, this research contributes to the discourse on sustainable living by elucidating the pivotal role of eco-products in shaping environmentally conscious behaviours. By understanding the dynamics of eco-product adoption, policymakers, businesses, and individuals can collaboratively work towards a more sustainable future. The implications of this study extend beyond academia, informing practical strategies for fostering a global shift towards sustainable consumption and production.

Keywords: eco-friendly, sustainablity, environment, climate change

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Authors: Pac Ordu

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The paper was conceived on the premise that employment of tertiary education graduates has become an endemic problem in Nigeria. Recognizing the objective of current education as schooling for paid employment, the paper identified that the basic objective of present-day education should be schooling to become self-employed. While schooling to become a successful employee was identified as the focus for the older generation, schooling to become self-employed was defined as the focus for 21st-century teaching and learning. Hence, the paper condemned the inability of curriculum implementers to teach creative trends to enable students to acquire practical skills and small business operation-oriented competencies. A review of some disciplines was made to show the new trend of education that would empower Nigerian students with small business enterprise operation skills for self-employment on graduation. This was further made to draw the attention of institutions and curriculum designers to the need for our curriculum to be functional in line with demands of the innovative economic environment. The paper also noted that at periods of recession with its attendant effects, was the best period for students of entrepreneurship to dream and create their small business enterprises. It highlighted the role of Federal College of Education (Technical) Omoku, Rivers State, Nigeria and the national recognition it has received for developing an innovative, practical model of teaching entrepreneurship education in Nigeria Colleges of Education system. In order to equip students for economic survival on graduation, the introduction of innovative teaching can only be successful if lecturers shift their focus away from the conventional emphasis on theory to students’ energy quotients. While the paper obviously recommended that lecturers should be creative and teach outside the curriculum box, it further recommended that students should use this period of their studentship to dream, create and operate their own small business enterprises.

Keywords: 21st century students, curriculum, entrepreneurship, hands-on-training, innovative

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Authors: Miloud M. Abugares

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This study concentrates on the facies analysis, cyclicity and depositional environment of the Upper Cretaceous (Cenomanian) carbonate ramp deposits of the Lidam Formation. Core description, petrographic analysis data from five wells in Hamid and 3V areas in the SE Sirt Basin, Libya were studied in detail. The Lidam Formation is one of the main oil producing carbonate reservoirs in Southeast Sirt Basin and this study represents one of the key detailed studies of this Formation. In this study, ten main facies have been identified. These facies are; Chicken-Wire Anhydrite Facies, Fine Replacive Dolomite Facies, Bioclastic Sandstone Facies, Laminated Shale Facies, Stromatolitic Laminated Mudstone Facies, Ostracod Bioturbated Wackestone Facies, Bioturbated Mollusc Packstone Facies, Foraminifera Bioclastic Packstone/Grainstone Facies Peloidal Ooidal Packstone/Grainstone Facies and Squamariacean/Coralline Algae Bindstone Facies. These deposits are inferred to have formed in supratidal sabkha, intertidal, semi-open restricted shallow lagoon and higher energy shallow shoal environments. The overall depositional setting is interpreted as have been deposited in inner carbonate ramp deposits. The best reservoir quality is encountered in Peloidal- Ooidal Packstone/Grainstone facies, these facies represents storm - dominated shoal to back shoal deposits and constitute the inner part of carbonate ramp deposits. The succession shows a conspicuous hierarchical cyclicity. Porous shoal and backshoal deposits form during maximum transgression system and early regression hemi-cycle of the Lidam Fm. However; oil producing from shoal and backshoal deposits which only occur in the upper intervals 15 - 20 feet, which forms the large scale transgressive cycle of the Upper Lidam Formation.

Keywords: Lidam Fm. Sirt Basin, Wackestone Facies, petrographic, intertidal

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Authors: Tomas Vincze, Michal Micjan, Milan Pavuk, Martin Weis

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In recent years, alternative materials are gaining attention to replace polycrystalline and amorphous silicon, which are a standard for low requirement devices, where silicon is unnecessarily and high cost. For that reason, metal oxides are envisioned as the new materials for these low-requirement applications such as sensors, solar cells, energy storage devices, or field-effect transistors. Their most common way of layer growth is sputtering; however, this is a high-cost fabrication method, and a more industry-suitable alternative is the sol-gel method. In this group of materials, many oxides exhibit a semiconductor-like behavior with sufficiently high mobility to be applied as transistors. The sol-gel method is a cost-effective deposition technique for semiconductor-based devices. Copper oxides, as p-type semiconductors with free charge mobility up to 1 cm2/Vs., are suitable replacements for poly-Si or a-Si:H devices. However, to reach the potential of silicon devices, a fine-tuning of material properties is needed. Here we focus on the optimization of the electrical parameters of copper oxide-based field-effect transistors by modification of precursor solvent (usually 2-methoxy ethanol). However, to achieve solubility and high-quality films, a better solvent is required. Since almost no solvents have both high dielectric constant and high boiling point, an alternative approach was proposed with blend solvents. By mixing isopropyl alcohol (IPA) and 2-methoxy ethanol (2ME) the precursor reached better solubility. The quality of the layers fabricated using mixed solutions was evaluated in accordance with the surface morphology and electrical properties. The IPA:2ME solution mixture reached optimum results for the weight ratio of 1:3. The cupric oxide layers for optimal mixture had the highest crystallinity and highest effective charge mobility.

Keywords: copper oxide, field-effect transistor, semiconductor, sol-gel method

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Authors: Khemnath Kharel

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Forest itself is a factory as well as product. It supplies tangible and intangible goods and services. It supplies timber, fuel wood, fodder, grass leaf litter as well as non timber edible goods and medicinal and aromatic products additionally provides environmental services. These environmental services are of local, national, or even global importance. In Nepal more than 19 thousands community forests are providing environmental service in less economic benefit than actual efficiency. There is a risk of cost of management of those forest exceeds benefits and forests get converted to open access resources in future. Most of the environmental goods and services don’t have markets which mean no prices at which they are available to the consumers therefore the valuation of these services goods and services establishment of paying mechanism for such services and insure the benefit to community is more relevant in local as well as global scale. There are few examples of carbon trading in domestic level to meet the country wide emission goal. In this contest the study aims to explore the public attitude towards carbon offsetting and their responsibility over service providers. This study helps in promotion of environment service awareness among general people and service provider; community forest. The research helps to unveil the carbon pool scenario in community forest and willingness to pay for carbon offsetting of people who are consuming more energy than general people and emitting relatively more carbon in atmosphere. The study has assessed the carbon pool status in two community forest. In the study in two community forests carbon pools were assessed following the guideline “Forest Carbon Inventory Guideline 2010” prescribed by Ministry of Forest and soil Conservation, Nepal. Final out comes of analysis in intensively managed area of Hokse CF recorded as 103.58 tons C /ha with 6173.30 tons carbon stock. Similarly in Hariyali CF carbon density was recorded 251.72 mg C /ha. The total carbon stock of intensively managed blocks in Hariyali CF is 35839.62 tons carbon.

Keywords: carbon, offsetting, sequestration, valuation

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Authors: Mandana Karimi, Martha McMahon

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One of the most important consequences of water scarcity worldwide is the increase in conflicts over water issues, reduced access to clean water, food shortages, energy shortages, and reduced economic development. The extreme weather conditions in British Columbia are because of climate change, which is leading to water scarcity becoming a serious issue affecting British Columbians, aquatic ecosystems, the BC water policy, agriculture, and the economy. In light of climate change and water stress, the British Columbia government introduced a new water legislation in 2016 named the Water Sustainability Act to manage water resources in British Columbia. So, this study aimed to present a deep understanding emanating from the political and social dimensions of the new water policy in BC in the agriculture sector and which sociological paradigm governs the current water policy (WSA) in BC. Policy analysis based on the water problem representation approach was used to present the problem and solutions identified by the water policy in the agricultural sector in BC. The results of the policy analysis highlighted that the Water Sustainability Act is governed by a positivist and modernist approach because the groundwater license is the measurable situation to access the adequate quantity of water for the farmers. In addition, by the positivist paradigm water resources are conceptualized as a commodity to be bought and sold. Under the positivist approach, the measurable parameter of groundwater is also applied based on the top-down approach for water management to show the use of water resources for economic development. In addition, the findings of the policy analysis suggest that alternative paradigms, such as relational ontology, ecofeminism, and indigenous knowledge, could be applied in introducing water policies to shift from the positivist or modernist paradigm. These new paradigms present the potential for environmental policies like the Water Sustainability Act, based on partnership, and collaboration and with an explicit emphasis on protecting water for nature.

Keywords: water governance, Water Sustainability Act, water policy, small-scale farmer, policy analysis

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Authors: Nicholas C. Rose, Christopher D. Spicer

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The regeneration of damaged or diseased tissues would provide an invaluable therapeutic tool in biological research and medicine. Cells must be provided with a number of different biochemical signals in order to form mature tissue through complex signaling networks that are difficult to recreate in synthetic materials. The ability to attach and detach bioactive proteins from material in an iterative and dynamic manner would therefore present a powerful way to mimic natural biochemical signaling cascades for tissue growth. We propose to reversibly attach these bioactive proteins using ortho-boronoimine (oBI) linkages and related derivatives formed by the reaction of an ortho-boronobenzaldehyde with a nucleophilic amine derivative. To enable the use of oBIs for biomaterial modification, we have studied binding and cleavage processes with precise detail in the context of small molecule models. A panel of oBI complexes has been synthesized and screened using a novel Förster resonance energy transfer (FRET) assay, using a cyanine dye FRET pair (Cy3 and Cy5), to identify the most reactive boron-aldehyde/amine nucleophile pairs. Upon conjugation of the dyes, FRET occurs under Cy3 excitation and the resultant ratio of Cy3:Cy5 emission directly correlates to conversion. Reaction kinetics and equilibria can be accurately quantified for reactive pairs, with dissociation constants of oBI derivatives in water (KD) found to span 9-orders of magnitude (10⁻²-10⁻¹¹ M). These studies have provided us with a better understanding of oBI linkages that we hope to exploit to reversibly attach bioconjugates to materials. The long-term aim of the project is to develop a modular biomaterial platform that can be used to help combat chronic diseases such as osteoarthritis, heart disease, and chronic wounds by providing cells with potent biological stimuli for tissue engineering.

Keywords: dynamic, bioconjugation, bornoimine, rapid, physiological

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Authors: Jean Paul Hategekimana, Dukuzumuremyi Yvonne, Mukeshimana Marthe, Alexandre Niyonshima

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Sweet potato (Ipomoea batatas) is a very important staple food crop in Rwanda due to its high growth and consumption in all parts of the country. The effect of seven different storage conditions on the quality and nutritional composition of the three most grown and consumed varieties of orange-fleshed sweet potato (OFSP), namely Kabode, Terimbere, and Vita, were studied over a period of six weeks at Postharvest Service and Training Center of University Rwanda, Busogo Campus. The potato stored under the following conditions (zero energy cooling chamber, ground washed sweet potato, ground unwashed sweet potato, perforated washed sweet potato, perforated unwashed sweet potato, non-perforated washed sweet potato, and non-perforated unwashed sweet potato) were assessed in this study. These storage conditions are the modifications of existing methods currently used in Rwanda for suitable local climatic conditions. Hence, 30kgs of freshly harvested OFSP for each variety were bought from farmers of Gakenke and Rulindo districts and then transported to the postharvest training and service center UR-CAVM, Busogo Campus. 2.5kg of each potato sample was selected and stored under the above-mentioned storage conditions after pretreatment. Data were collected for six weeks on percent weight loss, shrinkability and the general appearance at interval of three days. The stored samples were also analyzed for moisture, crude ash, crude fiber, and reduced sugar levels during the entire storage period. Results showed the difference among the various storage conditions. It was shown that ZECC and non-perforated sacs (in the open air) storage techniques had good potential for storage of orange flesh sweet potato for up to six weeks without considerable change in physical and nutritional parameters compared to other considered conditions and, therefore, can be recommended as more useful for OSFP at farm level and during transport and market storage.

Keywords: ZECC, orange fleshed sweet potato, perforated sacs, storage conditions

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Authors: Sahil Kumar, Rajaram Ghadge, Ramesh Bhujade

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Historically, lipid extraction from dried algal biomass remained a focus area of the algal research. It has been realized over the past few years that the lipid-centric approach and conversion technologies that require dry algal biomass have several challenges. Algal culture in cultivation systems contains more than 99% water, with algal concentrations of just a few hundred milligrams per liter ( < 0.05 wt%), which makes harvesting and drying energy intensive. Drying the algal biomass followed by extraction also entails the loss of water and nutrients. In view of these challenges, focus has shifted toward developing processes that will enable oil production from wet algal biomass without drying. Hydrothermal liquefaction (HTL), an emerging technology, is a thermo-chemical conversion process that converts wet biomass to oil and gas using water as a solvent at high temperature and high pressure. HTL processes wet algal slurry containing more than 80% water and significantly reduces the adverse cost impact owing to drying the algal biomass. HTL, being inherently feedstock agnostic, i.e., can convert carbohydrates and proteins also to fuels and recovers water and nutrients. It is most effective with low-lipid (10--30%) algal biomass, and bio-crude yield is two to four times higher than the lipid content in the feedstock. In the early 2010s, research remained focused on increasing the oil yield by optimizing the process conditions of HTL. However, various techno-economic studies showed that simply converting algal biomass to only oil does not make economic sense, particularly in view of low crude oil prices. Making the best use of every component of algae is a key for economic viability of algal to oil process. On investigation of HTL reactions at the molecular level, it has been observed that sequential HTL has the potential to recover value-added products along with biocrude and improve the overall economics of the process. This potential of sequential HTL makes it a most promising technology for converting wet waste to wealth. In this presentation, we will share our experience on the techno-economic and engineering aspects of sequential HTL for conversion of algal biomass to algal bio-oil and co-products.

Keywords: algae, biomass, lipid, protein

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Authors: Kevin A. Droguett, Edwin G. Pérez, Denis Fuentealba, Margarita E. Aliaga, Angélica M. Fierro

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Supramolecular chemistry is a field of growing interest. Moreover, studying the formation of host-guest complexes between macrocycles and dyes is highly attractive due to their potential applications. Examples of the above are drug delivery, catalytic process, and sensing, among others. There are different dyes of interest in the literature; one example is the quinolinone derivatives. Those molecules have good optical properties and chemical and thermal stability, making them suitable for developing fluorescent probes. Secondly, several macrocycles can be seen in the literature. One example is the cucurbiturils. This water-soluble macromolecule family has a hydrophobic cavity and two identical carbonyl portals. Additionally, the thermodynamic analysis of those supramolecular systems could help understand the affinity between the host and guest, their interaction, and the main stabilization energy of the complex. In this work, two 7-(diethylamino) quinoline-2 (1H)-one derivative (QD1-2) and their interaction with cucurbit[7]uril (CB[7]) were studied from an experimental and in-silico point of view. For the experimental section, the complexes showed a 1:1 stoichiometry by HRMS-ESI and isothermal titration calorimetry (ITC). The inclusion of the derivatives on the macrocycle lends to an upward shift in the fluorescence intensity, and the pKa value of QD1-2 exhibits almost no variation after the formation of the complex. The thermodynamics of the inclusion complexes was investigated using ITC; the results demonstrate a non-classical hydrophobic effect with a minimum contribution from the entropy term and a constant binding on the order of 106 for both ligands. Additionally, dynamic molecular studies were carried out during 300 ns in an explicit solvent at NTP conditions. Our finding shows that the complex remains stable during the simulation (RMSD ~1 Å), and hydrogen bonds contribute to the stabilization of the systems. Finally, thermodynamic parameters from MMPBSA calculations were obtained to generate new computational insights to compare with experimental results.

Keywords: host-guest complexes, molecular dynamics, quinolin-2(1H)-one derivatives dyes, thermodynamics

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