World Academy of Science, Engineering and Technology

Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

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Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential Cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L were in-silico screened using molecular docking, pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect towards the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interactions stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries towards the rational development of potent anti-Alzheimer agents.

Keywords: alzheimer’s disease, molecular docking, cannabis sativa l, cholinesterase inhibitors

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Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

Abstract:

Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L. were in-silico screened using molecular docking and pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect on the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer's therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interaction stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is a spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries toward the rational development of potent anti-Alzheimer agents.

Keywords: Alzheimer’s disease, molecular docking, Cannabis sativa L., cholinesterase inhibitors, molecular dynamics, ADMET, MM-PBSA

Procedia PDF Downloads 87

Authors: Choy Sonny Yip Hong

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This abstract presents an exploration into the creation of a sustainable bio-polymer compound for additive manufacturing, specifically 3D printing, with a focus on eggshells and polylactide (PLA) polymer. The project initially conducted experiments using a variety of food by-products to create bio-polymers, and promising results were obtained when combining eggshells with PLA polymer. The research journey involved precise measurements, drying of PLA to remove moisture, and the utilization of a filament-making machine to produce 3D printable filaments. The project began with exploratory research and experiments, testing various combinations of food by-products to create bio-polymers. After careful evaluation, it was discovered that eggshells and PLA polymer produced promising results. The initial mixing of the two materials involved heating them just above the melting point. To make the compound 3D printable, the research focused on finding the optimal formulation and production process. The process started with precise measurements of the PLA and eggshell materials. The PLA was placed in a heating oven to remove any absorbed moisture. Handmade testing samples were created to guide the planning for 3D-printed versions. The scrap PLA was recycled and ground into a powdered state. The drying process involved gradual moisture evaporation, which required several hours. The PLA and eggshell materials were then placed into the hopper of a filament-making machine. The machine's four heating elements controlled the temperature of the melted compound mixture, allowing for optimal filament production with accurate and consistent thickness. The filament-making machine extruded the compound, producing filament that could be wound on a wheel. During the testing phase, trials were conducted with different percentages of eggshell in the PLA mixture, including a high percentage (20%). However, poor extrusion results were observed for high eggshell percentage mixtures. Samples were created, and continuous improvement and optimization were pursued to achieve filaments with good performance. To test the 3D printability of the DIY filament, a 3D printer was utilized, set to print the DIY filament smoothly and consistently. Samples were printed and mechanically tested using a universal testing machine to determine their mechanical properties. This testing process allowed for the evaluation of the filament's performance and suitability for additive manufacturing applications. In conclusion, the project explores the creation of a sustainable bio-polymer compound using eggshells and PLA polymer for 3D printing. The research journey involved precise measurements, drying of PLA, and the utilization of a filament-making machine to produce 3D printable filaments. Continuous improvement and optimization were pursued to achieve filaments with good performance. The project's findings contribute to the advancement of additive manufacturing, offering opportunities for design innovation, carbon footprint reduction, supply chain optimization, and collaborative potential. The utilization of eggshell PLA polymer in additive manufacturing has the potential to revolutionize the manufacturing industry, providing a sustainable alternative and enabling the production of intricate and customized products.

Keywords: additive manufacturing, 3D printing, eggshell PLA polymer, design innovation, carbon footprint reduction, supply chain optimization, collaborative potential

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Authors: Sodamade A., Bolaji K. A.

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Problems associated with protein malnutrition are still prevalent in third-world countries, leading to the constant search for plants that could serve as nutrients and medicinal purposes. Huckleberry is one of the plants that has been proven useful locally in the treatment of numerous ailments and diseases. A fresh sample of the plant (Vaccinium pavifolium) was collected from a vegetable garden situated near the Erelu dam of the Emmanuel Alayande College of Education Campus, Oyo. The sample was authenticated at the Forestry Research Institute of Nigeria (FRIN) Ibadan. The leaves of the plant were plucked and processed for leaf protein concentrates before proximate composition, mineral analysis phytochemical and antimicrobial properties were determined using a standard method of analysis. The results of proximate constituents showed; moisture content; 9.89±0.051g/100g, Ash; 3.23±0.12g/100g, crude fat; 3.96±0.11g/100g and 61.27±0.56g/100g of Nitrogen free extractive. The mineral analysis of the sample showed; Mg; 0.081±0.00mg/100g, Ca; 42.30±0.05mg/100g, Na; 27.57±0.09mg/100g, K; 6.81±0.01mg/100g, P; 8.90±0.03mg/100g, Fe; 0.51±0.00mg/100g, Zn; 0.021±0.00mg/100g, Cd; 0.04±0.04mg/100g, Pb; 0.002±0.00mg/100g, Cr; 0.041±0.00mg/100g Cadmium and Mercury were not detected in the sample. The result of phytochemical analysis of leaf protein concentrates of the Huckleberry showed the presence of Alkaloid, Saponin, Flavonoid, Tanin, Coumarin, Steroids, Terpenoids, Cardiac glycosides, Glycosides, Quinones, Anthocyanin, phytosterols, and phenols. Ethanolic extracts of the Vaccinium parvifolium L. leaf protein concentrates showed that it contains bioactive compounds that are capable of combating the following microorganisms; Staphylococcus aureus, Streptococcus pyogenes, Streptococcus faecalis, Pseudomonas aeruginosa, Klebisialae pneumonia and Proteus mirabilis. The results of the analysis of Vaccinium parvifolium L. leaf protein concentrates showed that the sample contains valuable nutrient and mineral constituents, and phytochemical compounds that could make the sample useful for medicinal activities.

Keywords: leaf protein concentrates, vaccinium parvifolium, nutritional characteristics, mineral composition, antimicrobial activity

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Authors: Salim Ahmed

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Electrocoagulation has proven its effectiveness in industrial effluent treatment by eliminating pollutants, particularly metallic ones. The electrochemical processes that occur at aluminium electrodes give excellent performance. In this work, electrocoagulation tests were carried out on an industrial effluent from an electroplating bath located in Casablanca (Morocco). The aim was to remove chromium and reuse the purified water for other purposes within the company. To this end, we have optimised the operating parameters that affect the efficiency of electrocoagulation, such as electrical voltage, electrode material, stirring speed and distance between electrodes. We also evaluated these parameters. The effect on pH, conductivity, turbidity and chromium concentration. The tests were carried out in a perfectly stirred reactor on an industrial solution rich in chromium. The effluent concentration was 1000 mg/L of Cr6+. Chromium removal efficiency was determined for the following operating conditions: aluminium electrodes, regulated voltage of 6 volts and 12 volts, optimum stirring speed of 600 rpm and distance between electrodes of 2 cm. The sludge produced by electrocoagulation was characterised by X-ray diffractometry, infrared spectroscopy (IR) and scanning electron microscopy (SEM).

Keywords: wastewater, chromium, electrocoagulation, aluminium, aluminium hydroxide

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Authors: Jacob Green, Cecilia Cabrera, Maximilian Jakobs, Andrea Dimitracopoulos, Mark van der Wilk, Ryan Greenhalgh

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Predicting drug properties is key in drug discovery to enable de-risking of assets before expensive clinical trials and to find highly active compounds faster. Interest from the machine learning community has led to the release of a variety of benchmark datasets and proposed methods. However, it remains unclear for practitioners which method or approach is most suitable, as different papers benchmark on different datasets and methods, leading to varying conclusions that are not easily compared. Our large-scale empirical study links together numerous earlier works on different datasets and methods, thus offering a comprehensive overview of the existing property classes, datasets, and their interactions with different methods. We emphasise the importance of uncertainty quantification and the time and, therefore, cost of applying these methods in the drug development decision-making cycle. To the best of the author's knowledge, it has been observed that the optimal approach varies depending on the dataset and that engineered features with classical machine learning methods often outperform deep learning. Specifically, QSAR datasets are typically best analysed with classical methods such as Gaussian Processes, while ADMET datasets are sometimes better described by Trees or deep learning methods such as Graph Neural Networks or language models. Our work highlights that practitioners do not yet have a straightforward, black-box procedure to rely on and sets a precedent for creating practitioner-relevant benchmarks. Deep learning approaches must be proven on these benchmarks to become the practical method of choice in drug property prediction.

Keywords: activity (QSAR), ADMET, classical methods, drug property prediction, empirical study, machine learning

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Authors: Padmesh Tirunelveli Narayanapillai, Joel Sharwinkumar, Gaitri Saravanan

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The biosorption of Xylenol Orange (XO) and Eriochrome Black T (EBT) from aqueous solutions by chemically activated Cocos nucifera and mango seed as a low-cost, natural, and eco-friendly biosorbents was investigated. The study for biosorption of XO and EBT was optimized by different experimental parameters, initial pH 2–7, temperature 30–60 °C, biosorbent dosage 0.1 – 0.5 g, and XO: EBT dye proportions 0 – 100 by weight %. Physicochemical characteristic studies were conducted by Fourier Transform Infrared (FTIR). The equilibrium uptake was increased with an increase in the initial dye concentrations in the solution. Biosorption kinetic data were properly fitted with the pseudo-second-order kinetic model. The experimental isotherms data were analyzed using Langmuir, Freundlich, Redlich-Peterson, and Toth isotherm equations. Thermodynamic parameters ∆Go, ∆Ho, and ∆So were calculated indicating that the biosorption of Xo and EBT dye is a spontaneous and endothermic process. The Langmuir model gave the best fit by higher correlation coefficient (R2 =0.9971) for both biosorbents at optimum circumstances as pH 3, temperature 30°C, dosage 0.5 g for chemically activated Cocos nucifera and 0.4 g for chemically activated mango seeds it assumes as monolayer adsorption. The maximum dye removal efficiency was determined as 79.75% with chemically activated mango seeds compared to chemically activated Cocos nucifera. In summary, this research work showed that chemically modified activated mango seed can be effectively used as a promising low-cost biosorbent for the removal of different XO and EBT mixed dye combinations from aqueous solutions.

Keywords: mixed dye proportions, xylenol orange and eriochrome black t, chemically activated cocos nucifera and mango seed, kinetic, isotherm and thermodynamic studies, FTIR

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Authors: Ali Bahri Lubis

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Tryptophan oxidation by Heme-dioxygenase enzyme is initial important stepTryptophan oxidation by Heme-dioxygenase enzyme is initial important step in kynurenine pathway implicating to several severe diseases such as Parkinson’s Disease, Huntington Disease, poliomyelitis and cataract. It is crucial to comprehend the oxidation mechanism with the hope to find decent treatment upon abovementioned diseases. The mechanism has been debatable since no one has been yet proved the mechanism obviously. In this research we have attempted to prove mechanistic steps of tryptophan oxidation via human indoleamine dioxygenase (h-IDO) using various substrates: L-tryptophan, L-tryptophan (indole-ring-2-13C), L-fully-labelled13C-tryptophan, L-N-methyl-tryptophan, L-tryptophan and 2-amino-3-(benzo(b)thiophene-3-yl) propanoic acid. All enzyme assay experiments were measured using a UV-Vis spectrophotometer, LC-MS, 1H-NMR, and HSQC. We also successfully synthesized enzyme products as our control in NMR measurements. The result exhibited that the distinct substrates produced N-formyl kynurenine (NFK) and hydroxypyrrolloindoleamine carboxylate acid (HPIC) in different concentrations and isomers, correlated to the proposal of considered mechanism reaction in kynurenine pathway implicating to several severe diseases such as Parkinson’s Disease, Huntington Disease, poliomyelitis and cataract. It is crucial to comprehend the oxidation mechanism with the hope to find decent treatment for the abovementioned diseases. The mechanism has been debatable since no one has yet proven the mechanism obviously. In this research we have attempted to prove mechanistic steps of tryptophan oxidation via human indoleamine dioxygenase (h-IDO) using various substrates: L-tryptophan, L-tryptophan (indole-ring-2-13C), L-fully-labelled13C-tryptophan, L-N-methyl-tryptophan, L-tryptophan and 2-amino-3-(benzo(b)thiophene-3-yl) propanoic acid. All enzyme assay experiments were measured using a UV-Vis spectrophotometer, LC-MS, 1H-NMR and HSQC. We also successfully synthesized enzyme products as our control in NMR measurements. The result exhibited that the distinct substrates produced N-formyl kynurenine (NFK) and hydroxypyrrolloindoleamine carboxylate acid (HPIC) in different concentrations and isomers, correlated to the proposal of considered mechanism reaction.

Keywords: heme-dioxygenase enzyme, tryptophan oxidation, kynurenine pathway, n-formyl kynurenine

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Authors: Angela Justina Kumalaputri

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Indonesia, as a maritime country, has abundant marine living resources yet has not been optimally utilized. So far, we only focusing on fisheries. In the other hand, Indonesia, as the country with the fourth longest coastline, is a very good cultivation place for microalgae. Microalgae can be diversified to many important products, such as food, fuel, pharmaceutical products, functional food, and cosmetics.This research is focusing on the literature study about types of microalgae as sources for functional foods (such as antioxidants), including the contents and the separation methods. The research methods which we use are: (1) Literature study about various microalgaes (2) Literature study about extractions using supercritical fluid of CO₂, which are free from toxic organic solvents, environmentally friendly, and safe for food products. Supercritical fluid extraction using CO₂ (low critical points: temperature at 31.1 oC and pressure at 72.9 bars) could be done at a low temperature which are suitable for temperature labile compounds, low energy, and faster extraction time compared with conventional method of extraction.

Keywords: antioxidants, supercritical fluid extraction, solvent-free extraction, microalgae

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Authors: Faisal A. Salih

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Vinpocetine (Vin) is an ethyl ester of apovincamic acid and is a semisynthetic derivative of vincamine, an alkaloid from plants of the genus Periwinkle (plant) vinca minor. It was found that this compound stimulates cerebral metabolism: it increases the uptake of glucose and oxygen, as well as the consumption of these substances by the brain tissue. Vinpocetine enhances the flow of blood in the brain and has a vasodilating, antihypertensive, and antiplatelet effect. Vinpocetine seems to improve the human ability to acquire new memories and restore memories that have been lost. This drug has been clinically used for the treatment of cerebrovascular disorders such as stroke and dementia memory disorders, as well as in ophthalmology and otorhinolaryngology. It has no side effects, and no toxicity has been reported when using vinpocetine for a long time. For the quantitative determination of Vin in dosage forms, the HPLC methods are generally used. A promising alternative is potentiometry with Vin- selective electrode, which does not require expensive equipment and materials. Another advantage of the potentiometric method is that the pills and solutions for injections can be used directly without separation from matrix components, which reduces both analysis time and cost. In this study, it was found that the choice of a good plasticizer an electrode with the following membrane composition: PVC (32.8 wt.%), ortho-nitrophenyl octyl ether (66.6 wt.%), tetrakis-4-chlorophenyl borate (0.6 wt.%) exhibits excellent analytical performance: lower detection limit (LDL) 1.2•10⁻⁷ M, linear response range (LRR) 1∙10⁻³–3.9∙10⁻⁶ M, the slope of the electrode function 56.2±0.2 mV/decade). Vin masses per average tablet weight determined by direct potentiometry (DP) and potentiometric titration (PT) methods for the two different sets of 10 tablets were (100.35±0.2–100.36±0.1) mg for two sets of blister packs. The mass fraction of Vin in individual tablets, determined using DP, was (9.87 ± 0.02–10.16 ±0.02) mg, while the RSD was (0.13–0.35%). The procedure has very good reproducibility, and excellent compliance with the declared amounts was observed.

Keywords: vinpocetine, potentiometry, ion selective electrode, pharmaceutical analysis

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Authors: Rahma Tibigui, Ikram Hadj Said, Rachid Belkada, Dalila Hammoutene

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The vulnerability of industrial facilities is highly concerned with multiple risks from corrosion. The commonly adopted solution is based on the use of organic inhibitors, which are gradually being replaced by environmentally friendly organic inhibitors. In our work, we carried out a quantum chemical study based on the Density Functional Theory (DFT) method at the B3LYP/6-311G (d,p) level of theory. The inhibitory performance of a derivative of the tetrazole molecule has been investigated and reported as a carbon steel-friendly corrosion inhibitor in hydrochloric acid (HCl) medium. The relationship is likely to exist between the molecular structure of this compound as well as its various global reactivity descriptors, and its corrosion inhibition efficiency, which was examined and then discussed. The results show low values of ΔE, which represent strong adsorption of the inhibitor on the steel surface. Moreover, the flat adsorption orientation confirmed the great ability to donate (accept) electrons to (from) steel, fabricating an anchored barrier to prevent steel from corrosion.

Keywords: eco-friendly, corrosion inhibitors, tetrazole, DFT

Procedia PDF Downloads 239

Authors: H. Benaldjia, N. Habib, F. Djefaflia, A. Nait-Merzoug, A. Harat, J. El-Haskouri, O. Guellati

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Currently, the technology has attracted knowledge of energy storage sources similar to batteries, capacitors and super-capacitors because of its very different applications in many fields with major social and economic challenges. Moreover, hydroxides have attracted much attention as a promising and active material choice in large-scale applications such as molecular adsorption/storage and separation for the environment, ion exchange, nanotechnology, supercapacitor for energy storage and conversion, electro-biosensing, and catalysts, due to their unique properties which are strongly influenced by their composition, microstructure, and synthesis method. In this context, we report in this study the synthesis of hydroxide-based nanomaterials precisely based on Ni and Fe using a simple hydrothermal method with mono and bi precursors at optimized growth conditions (6h-120°C). The obtained products were characterized using different techniques, such as XRD, FTIR, FESEM and BET, as well as electrochemical measurements.

Keywords: energy storage, Supercapacitors, nanocomposites, nanohybride, electro-active materials.

Procedia PDF Downloads 88

Authors: Babak Azari, Afshin Pourahmad, Babak Sadeghi, Masuod Mokhtari

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In this work, Equisetnm arvense plant extract was used for preparing amorphous SiO₂. For preparing of SiO₂/zeolitic imidazolate framework-8 (ZIF-8) nanocomposite by solvothermal method, the synthesized SiO₂ was added to the synthesis mixture ZIF-8. The nanocomposite was characterized using a range of techniques. The photocatalytic activity of SiO₂/ZIF-8 was investigated systematically by degrading crystal violet as a cationic dye under Ultraviolet light irradiation. Among synthesized samples (SiO₂, ZIF-8 and SiO₂/ZIF-8), the SiO₂/ZIF-8 exhibited the highest photocatalytic activity and improved stability compared to pure SiO₂ and ZIF-8. As evidenced by Scanning Electron Microscopy and Transmission electron microscopy images, ZIF-8 particles without aggregation are located over SiO₂. The SiO₂ not only provides structured support for ZIF-8 but also prevents the aggregation of ZIF-8 Metal-organic framework in comparison to the isolated ZIF-8. The superior activity of this photocatalyst was attributed to the synergistic effects from SiO₂ owing to (I) an electron acceptor (from ZIF-8) and an electron donor (to O₂ molecules), (II) preventing recombination of electron-hole in ZIF-8, and (III) maximum interfacial contact ZIF-8 with the SiO₂ surface without aggregation or prevent the accumulation of ZIF-8. The results demonstrate that holes (h+) and •O₂- are primary reactive species involved in the photocatalytic oxidation process. Moreover, the SiO₂/ZIF-8 photocatalyst did not show any obvious loss of photocatalytic activity during five-cycle tests, which indicates that the heterostructured photocatalyst was highly stable and could be used repeatedly.

Keywords: nano, zeolit, potocatalist, nanocomposite

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Authors: Shuwen Wu, Zhi LI

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Atomically dispersed Fe‒N₄ catalysts are proven as promising alternatives to commercial Pt/C for the oxygen reduction reaction. Most reported Fe‒N₄ catalysts suffer from inferior O‒O bond-breaking capability due to superoxo-like O₂ adsorption, though the isolated dual-atomic metal sites strategy is extensively adopted. Atomic Fe clusters hold greater promise for promoting O‒O bond cleavage by forming peroxo-like O₂ adsorption. However, the excessively strong binding strength between Fe clusters and oxygenated intermediates sacrifices the activity. Here, we first report a Fex/Cu‒N@CF catalyst with atomic Fe clusters functionalized by adjacent single Cu‒N₄ sites anchoring on a porous carbon nanofiber membrane. The theoretical calculation indicates that the single Cu‒N₄ sites can modulate the electronic configuration of Fe clusters to reduce O₂* protonation reaction free energy, which ultimately enhances the electrocatalytic performance. Particularly, the Cu‒N₄ sites can increase the overlaps between the d orbitals of Fe and p orbitals of O to accelerate O‒O cleavage in OOH*. As a result, this unique atomic catalyst exhibits a half potential (E1/2) of 0.944 V in an alkaline medium exceeding that of commercial Pt/C, whereas acidic performance E1/2 = 0.815 V is comparable to Pt/C. This work shows the great potential of single atoms for improvements in atomic cluster catalysts.

Keywords: Hierarchical porous fibers, atomic Fe clusters, Cu single atoms, oxygen reduction reaction; O-O bond cleavage

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Authors: Ankita Dixit

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A conference call using a mobile refers to a telephonic call in which several people talks to each other simultaneously. This is one of the most eminent features nowadays. This concept is already existing using LTE technology for mobile phones supporting SIM cards. Hence, currently, a conference call is possible only with the support of a SIM card, i.e., a Mobile operator. Bluetooth is a short-range wireless technology that is used for exchanging data between devices placed over short distances (up to 240 meters). This is a booming technology that is easily and freely available and has no dependency on network operators. Our study work proposes a smart system to enable conference calls with more than two mobile users without SIM support to communicate with each other simultaneously. The AI-based proposed solution will be self–governed, self-learned and will be intelligent enough to smartly switch between all callers connected via Bluetooth in a conference call. This proposed solution system will greatly increase the potential of using Bluetooth technology from a wider applicability perspective of conference calls, which is currently only possible over LTE mobiles.

Keywords: conference call, bluetooth, AI, frequency hopping, piconet, scatter net

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Authors: Palash Kumar Mollick, Leire Olazar, Laura Santamaria, Pablo Comendador, Gartzen Lopez, Martin Olazar

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Average calorific value of a mixure of waste plastic is approximately 38 MJ/kg. Present work aims to extract maximum possible energy from a mixure of waste plastic using a DC thermal plasma in a spouted bed reactor. Plasma pyrolysis and steam reforming process has shown a potential to generate hydrogen from plastic with much below of legal limit of producing dioxins and furans as the carcinogenic gases. A spouted bed pyrolysis rector can continuously process plastic beads to produce organic volatiles, which later react with steam in presence of catalyst to results in syngas. lasma being the fourth state of matter, can carry high impact electrons to favour the activation energy of any chemical reactions. Computational Fluid Dynamic (CFD) simulation using COMSOL Multiphysics software has been performed to evaluate performance of a plasma spouted bed reactor in producing contamination free hydrogen as a green energy from waste plastic beads. The simulation results will showcase a design of a plasma spouted bed reactor for converting plastic waste into green hydrogen in a single step process. The high temperature hydrodynamics of spouted bed with plastic beads and the corresponding temperature distribution inside the reaction chamber will be critically examined for it’s near future installation of demonstration plant.

Keywords: green hydrogen, plastic waste, synthetic gas, pyrolysis, steam reforming, spouted bed, reactor design, plasma, dc palsma, cfd simulation

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Authors: Xiaodi Su, Xin Ting Zheng, Laura Sutarlie, Nur Asinah binte Mohamed Salleh, Yong Yu

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Wound healing is a dynamic process with multiple phases. Rapid profiling and quantitative characterization of inflammation and infection remain challenging. We have developed paper-like battery-free multiplexed sensors for holistic wound assessment via quantitative detection of multiple inflammation and infection markers. In one of the designs, the sensor patch consists of a wax-printed paper panel with five colorimetric sensor channels arranged in a pattern resembling a five-petaled flower (denoted as a ‘Petal’ sensor). The five sensors are for temperature, pH, trimethylamine, uric acid, and moisture. The sensor patch is sandwiched between a top transparent silicone layer and a bottom adhesive wound contact layer. In the second design, a palm-like-shaped paper strip is fabricated by a paper-cutter printer (denoted as ‘Palm’ sensor). This sensor strip carries five sensor regions connected by a stem sampling entrance that enables rapid colorimetric detection of multiple bacteria metabolites (aldehyde, lactate, moisture, trimethylamine, tryptophan) from wound exudate. For both the “\’ Petal’ and ‘Palm’ sensors, color images can be captured by a mobile phone. According to the color changes, one can quantify the concentration of the biomarkers and then determine wound healing status and identify/quantify bacterial species in infected wounds. The ‘Petal’ and ‘Palm’ sensors are validated with in-situ animal and ex-situ skin wound models, respectively. These sensors have the potential for integration with wound dressing to allow early warning of adverse events without frequent removal of the plasters. Such in-situ and early detection of non-healing condition can trigger immediate clinical intervention to facilitate wound care management.

Keywords: wound infection, colorimetric sensor, paper fluidic sensor, wound care

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Authors: Imran Muhammad

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The main cause of infectious disease in the modern world is Mycobacterium Tuberculosis (MT). To combat tuberculosis, new and efficient drugs are an urgent need in the modern world. Schif bases are potent for their biological pharmacophore activity. Thus we selected different Vanillin-based Schiff bases for their binding activity against target enzymes of Mycobacterium tuberculosis that is (DprE1 (decaprenyl phosphoryl-β-D-ribose 2′-epimerase), and DNA gyrase subunit-A), using molecular docking. We evaluate the inhibition potential, interaction, and binding mode of these compounds with the target enzymes.

Keywords: schiff bases, tuberculosis, DNA gyrase, DprE1, docking

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Authors: Armenuhi Ghazaryan, Qnarik Poghosyan, Tadevos Markosyan

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We have considered the high-order harmonic generation in-plane graphene quantum dots of hexagonal shape by the independent quasiparticle approximation-tight binding model. We have investigated how such a nonlinear effect is affected by a strong optical wave field, quantum dot typical band gap and lateral size, and dephasing processes. The equation of motion for the density matrix is solved by performing the time integration with the eight-order Runge-Kutta algorithm. If the optical wave frequency is much less than the quantum dot intrinsic band gap, the main aspects of multiphoton high harmonic emission in quantum dots are revealed. In such a case, the dependence of the cutoff photon energy on the strength of the optical pump wave is almost linear. But when the wave frequency is comparable to the bandgap of the quantum dot, the cutoff photon energy shows saturation behavior with an increase in the wave field strength.

Keywords: strong wave field, multiphoton, bandgap, wave field strength, nanostructure

Procedia PDF Downloads 162

Authors: Mohammed Sabbah, Asmaa Al-Asmar, Doaa Abu-Hani, Fuad Al-Rimawi

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Plant extracts are an increasingly popular natural product with a wide range of potential applications in food, industrial, and health care industries. They are rich in polyphenolic compounds and flavonoids, which have been demonstrated to possess a variety of beneficial properties, including antimicrobial and antioxidant activity. Plant extracts have been found to possess antimicrobial activity against a variety of foodborne pathogens and can be used as a natural preservative to extend the shelf life of food products. They have also strong antioxidant activity, which can reduce the formation of free radicals and oxidation of food components. Recently there is an increase interest in bio-based polymers to be used as innovative “bioplastics” for industrial exploitation e.g. packaging materials for food products. Additionally, incorporation of active compounds (e.g. antioxidants and antimicrobials) in bio-polymer materials is of particular interest since such active polymers can be used as active packaging materials (with antimicrobial and antioxidant activity). In this work, different plant extracts have been characterized for their phenolic compounds, flavonoids content, antioxidant activity (both as free radical scavenging ability and reducing ability), and antimicrobial activity against gram positive and negative bacteria (Escherichia coli; Staphylococcus aureus, and Pseudomonas aeruginosa) as well as antifungal activities (against yeast, mold and Botrytis cinera/a plant pathogen). Results showed that many extracts are rich with polyphenolic compounds and flavonoids and have strong antioxidant activities, and rich with phytochemicals (e.g. rutin, quercetin, oleuropein, tyrosol and hydroxytyrosol). Some extracts showed antibacterial activity against both gram positive and negative bacteria as well as antifungal activities and can work, therefore, as preservatives for food or pharmaceutical industries. As an application, two extracts were used as additive to pectin-based packaging film, and results showed that the addition of these extracts significantly improve their functionality as antimicrobial and antioxidant activity. These biomaterials, therefore can be used in food packaging materials to extend the shelf life of food products.

Keywords: plant extracts, antioxidants, flavonoids, bioplastic, edible biofilm, packaging materials

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Authors: Siddhant Srivastav, Soumyaranjan Mishra, Sumanta Kumar Meher

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Researchers are attempting to develop extremely efficient electrochemical energy storage technologies as a result of the phenomenal advancement of portable electronic devices. Because of their improved electrical conductivity and narrower band gap, transition metal selenide-based nanostructures have piqued the interest of many researchers in this field. Based on this concept, we present a simple anion exchange hydrothermal synthesis method for synthesizing manganese and nickel based selenide (Mn/NiSe2) nanostructure for use in all-solid-state asymmetric supercapacitors. According to the comprehensive physicochemical characterizations, the material has lowly crystalline properties, a distinct porous microstructure, and a significant bonding contact between the metal and the selenium. The electrochemical investigations of the Mn/NiSe2 electrode material revealed supercapacitive charge discharge properties, excellent electro-kinetic reversibility, and minimal charge transfer resistance (Rct). Furthermore, the all-solid-state asymmetric supercapacitor device assembled using Mn/NiSe2 as positive electrode, nitrogen doped reduced graphene oxide (N-rGO) as negative electrode, and PVA-KOH gel as electrolyte/separator exhibit good redox behaviour, excellent charge-discharge properties with negligible voltage (IR) drop, and lower impedance characteristics. The solid state asymmetric supercapacitor device (Mn/NiSe2||N-rGO) demonstrated the power density of ultra-capacitors and the energy density of rechargeable batteries. Conclusively, the Mn/NiSe2 has been proposed as a potential outstanding electrode material for the next generation of all-solid-state asymmetric supercapacitors.

Keywords: anion exchange, asymmetric supercapacitor, supercapacitive charge-discharge, voltage drop

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Authors: Eze R. Onukwugha

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The presence of cyanide in wastewater is known to inhibit the normal functioning of bio-reactors since it has the tendency to poison reactor micro-organisms. Bench scale models of activated sludge reactors with varying aspect ratios were operated for the treatment of cassava wastewater at several values of hydraulic retention time (HRT). The different values of HRT were achieved by the use of a peristaltic pump to vary the rate of introduction of the wastewater into the reactor. The main parameters monitored are the cyanide concentration and respective COD values of the influent and effluent. These observed values were then transformed into a mathematical model for the prediction of treatment efficiency.

Keywords: wastewater, aspect ratio, cyanide-inhibited wastewater, modeling

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Authors: Imen Abid, Rachel Calvet, Michel Baltas

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Flavonoids are secondary metabolites that belong to a polyphenolic class, present in fruits and vegetables, playing a significant role in biological systems. The structural variations of these flavonoids are associated with many biological and pharmacological activities (antioxidant, anti-inflammatory, anticancer, antibacterial, antifungal, antiviral, and antimalarial). Given their importance in plants and health-promoting roles in humans, significant efforts have been devoted towards their isolation of flavonoids and chemical elaboration (organic synthesis). But with the increasing public concern over environmental degradation and future resources, it is of great importance for chemists to come up with different approaches, less hazardous to human health and the environment. Being employed in large amounts, the solvents used in organic synthesis are high on the list of environmental pollutants. To overcome these problems, our approach is to develop unconventional processes involving solvent-free conditions. The application of mechanical forces to solvent-free or solvent-less reaction mixtures through the use of ball mills offers many advantages over traditional solvent-based strategies. It is one of the unconventional activation methods, which makes it possible to overcome the use of solvents, in the context of green chemistry and more respectful of the environment.

Keywords: organic synthesis, green chemistry, mecanochemistry, pharmaceutical molecules

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Authors: Dorothea Voß, Tobias Esser, Michael Huber, Jakob Albert

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The growing world population and the associated increase in demand for energy and consumer goods, as well as increasing waste production, requires the development of sustainable processes. In addition, the increasing environmental awareness of our society is a driving force for the requirement that processes must be as resource and energy efficient as possible. In this context, the use of polyoxometalate catalysts (POMs) has emerged as a promising approach for the development of green processes. POMs are bifunctional polynuclear metal-oxo-anion cluster characterized by a strong Brønsted acidity, a high proton mobility combined with fast multi-electron transfer and tunable redox potential. In addition, POMs are soluble in many commonly known solvents and exhibit resistance to hydrolytic and oxidative degradation. Due to their structure and excellent physicochemical properties, POMs are efficient acid and oxidation catalysts that have attracted much attention in recent years. Oxidation processes with molecular oxygen are worth mentioning here. However, the fact that the POM catalysts are homogeneous poses a challenge for downstream processing of product solutions and recycling of the catalysts. In this regard, nanofiltration membranes have gained increasing interest in recent years, particularly due to their relative sustainability advantage over other technologies and their unique properties such as increased selectivity towards multivalent ions. In order to establish an efficient downstream process for the highly selective separation of homogeneous POM catalysts from aqueous solutions using nanofiltration membranes, a laboratory-scale membrane system was designed and constructed. By varying various process parameters, a sensitivity analysis was performed on a model system to develop an optimized method for the recovery of POM catalysts. From this, process-relevant key figures such as the rejection of various system components were derived. These results form the basis for further experiments on other systems to test the transferability to serval separation tasks with different POMs and products, as well as for recycling experiments of the catalysts in processes on laboratory scale.

Keywords: downstream processing, nanofiltration, polyoxometalates, homogeneous catalysis, green chemistry

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Authors: Mohamad Abdelfattah Ibrahim Elghrbawy

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This work deals to evaluate barium sulfate (BS) before and after its surface modification as reinforcing filler for rubber. Barium sulfate was surface-modified using polymethacrylic acid (PMAA), the monolayer surface coverage of barium sulfate by polymethacrylic acid molecules occurred at 5.4x10-6 mol/g adsorbed amount. This amount was sufficient to reduce the sediment volume from 2.65 to 2.55 cm3/gm. Natural rubber (NR) was compounded with different concentrations of barium sulfate. The rheological characteristics of NR mixes were measured using a Monsanto Oscillating Disk Rheometer. The compounded NR was vulcanized at 142°C, and the physico-mechanical properties were tested according to the standard methods. The rheological data show that the minimum torque decreases while the maximum torque increases as the barium sulfate content increase. The physico-mechanical properties of NR vulcanizates were improved up to 50 phr/ barium sulfate loading. On the other hand, styrene–butadiene rubber (SBR) and nitrile–butadiene rubber (NBR) rubbers compounded with 50 phr/barium sulfate had good rheological and mechanical properties. Scanning electron microscope studies show surface homogeneity of rubber samples as a result of good dispersion of surface modified barium sulfate in the rubber matrix. The NR, SBR and NBR vulcanizates keep their values of mechanical properties after subjected to thermal oxidative aging at 90°C for 7 days.

Keywords: barium sulfate, natural rubber (nr), nitrile–butadiene rubber (nbr), polymethacrylic acid (pmaa), styrene–butadiene rubber (sbr), surface modification

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Authors: Umut Çınar

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The fact that ozone gas has color bleaching properties has made the use of ozone gas widespread in the textile sector as well as in many other sectors. Ozone gas, which is a strong oxidative agent on the fabric, causes the paint on the fabric to wear off and lighten its color with an aged appearance. Within the scope of this thesis, parameters affecting the bleaching properties of ozone gas on reactive dyed knitted fabric, which is rare in the literature, were investigated. Ozone concentration, time, and pH values were analyzed with the Box Behnken experimental design method, and optimum conditions were determined. After the experiments, wear and opacity values were measured with the help of a spectrophotometer. With the help of the Design Expert program, the graphics related to the data were prepared and interpreted with Box Behnken and ANOVA. These experiments on reactive dyed knitted fabric were tested on these parameters, and the spectrophotometric values of the fabric and optimum parameters in abrasion and opacity were revealed.

Keywords: ozone, reactive dye, bleaching, textile, garment wash, sustainability, washing, Box–Behnken, experimental design

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Authors: Zhanzhao Fu, Chongyi Ling, Jinlan Wang

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Water splitting and rechargeable air-based batteries are emerging as new renewable energy storage and conversion technologies. However, the discovery of suitable catalysts with high activity and low cost remains a great challenge. In this work, we report a single-atom trifunctional catalyst, namely Ti₃C₂O₂ supported single Pd atom (Pd1@Ti₃C₂O₂), for the hydrogen evolution reaction (HER), oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). This catalyst is selected from 12 candidates and possesses low overpotentials of 0.22 V, 0.31 V and 0.34 V for the HER, OER and ORR, respectively, making it an excellent electrocatalyst for both overall water splitting and rechargeable air-based batteries. The superior OER and ORR performance originates from the optimal d band center of the supported Pd atom. Moreover, the excellent activity can be maintained even if the single Pd atoms aggregate into small clusters. This work offers new opportunities for advancing the renewable energy storage and conversion technologies and paves a new way for the development of multifunctional electrocatalysts.

Keywords: DFT, SACs, OER, ORR, HER

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Authors: Luguang Qi, Chuang Xie

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In recent years, there has been an increase in the number of reports on cocrystal polymorphism and stoichiomorphism. However, the research on the factors that influence these phenomena is limited. Herein, picolinamide (PAM), nicotinamide (NAM), and isonicotinamide (INA) were selected as co-formers to form multicomponent solids with 4-chloro-3-sulfamoylbenzoic acid (CSBA). Six new cocrystal forms of CSBA were discovered, and their crystal structures were determined. It was found that PAM and NAM can only form one cocrystal with CSBA, while INA can form up to four cocrystals, including both cocrystal polymorphism and stoichiomorphism. Molecular electrostatic potential analysis and crystal structure analysis showed that the functional group position of PAM limited the diversity of cocrystal synthons, while the lattice energy limited the diversity of cocrystal synthons when NAM acted as a co-former. Only INA was not subject to these restrictions when forming cocrystals. Finally, the influence of solvents on cocrystals was illustrated by determining the ternary phase diagrams. The mechanism of two similar solvents, ethyl acetate, and acetone, controlling the crystallization of cocrystal polymorphism was analyzed by molecular simulations.

Keywords: cocrystal polymorphism, cocrystal stoichiomorphism, phase diagram, molecular simulation

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Authors: Michael Huber, Maximilian J. Poller, Jens Tochtermann, Wolfgang Korth, Andreas Jess, Jakob Albert

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Aside from the desulfurisation, the denitrogenation of fuels is of great importance to minimize the environmental impact of transport emissions. The oxidative reaction pathway of organic nitrogen in the catalytic oxidative denitrogenation could be successfully elucidated. This is the first time such a pathway could be traced in detail in non-microbial systems. It was found that the organic nitrogen is first oxidized to nitrate, which is subsequently reduced to molecular nitrogen via nitrous oxide. Hereby, the organic substrate serves as a reducing agent. The discovery of this pathway is an important milestone for the further development of fuel denitrogenation technologies. The United Nations aims to counteract global warming with Net Zero Emissions (NZE) commitments; however, it is not yet foreseeable when crude oil-based fuels will become obsolete. In 2021, more than 50 million barrels per day (mb/d) were consumed for the transport sector alone. Above all, heteroatoms such as sulfur or nitrogen produce SO₂ and NOx during combustion in the engines, which is not only harmful to the climate but also to health. Therefore, in refineries, these heteroatoms are removed by hy-drotreating to produce clean fuels. However, this catalytic reaction is inhibited by the basic, nitrogenous reactants (e.g., quinoline) as well as by NH3. The ion pair of the nitrogen atom forms strong pi-bonds to the active sites of the hydrotreating catalyst, which dimin-ishes its activity. To maximize the desulfurization and denitrogenation effectiveness in comparison to just extraction and adsorption, selective oxidation is typically combined with either extraction or selective adsorption. The selective oxidation produces more polar compounds that can be removed from the non-polar oil in a separate step. The extraction step can also be carried out in parallel to the oxidation reaction, as a result of in situ separation of the oxidation products (ECODS; extractive catalytic oxidative desulfurization). In this process, H8PV5Mo7O40 (HPA-5) is employed as a homogeneous polyoxometalate (POM) catalyst in an aqueous phase, whereas the sulfur containing fuel components are oxidized after diffusion from the organic fuel phase into the aqueous catalyst phase, to form highly polar products such as H₂SO₄ and carboxylic acids, which are thereby extracted from the organic fuel phase and accumulate in the aqueous phase. In contrast to the inhibiting properties of the basic nitrogen compounds in hydrotreating, the oxidative desulfurization improves with simultaneous denitrification in this system (ECODN; extractive catalytic oxidative denitrogenation). The reaction pathway of ECODS has already been well studied. In contrast, the oxidation of nitrogen compounds in ECODN is not yet well understood and requires more detailed investigations.

Keywords: oxidative reaction pathway, denitrogenation of fuels, molecular catalysis, polyoxometalate

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Authors: Pranav Gunhal., Krish Jhurani

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This study tackles the significant computational challenge of predicting excited state dynamics in organic photovoltaic (OPV) materials—a pivotal factor in the performance of solar energy solutions. Time-dependent density functional theory (TDDFT), though effective, is computationally prohibitive for larger and more complex molecules. As a solution, the research explores the application of transformer neural networks, a type of artificial intelligence (AI) model known for its superior performance in natural language processing, to predict excited state dynamics in OPV materials. The methodology involves a two-fold process. First, the transformer model is trained on an extensive dataset comprising over 10,000 TDDFT calculations of excited state dynamics from a diverse set of OPV materials. Each training example includes a molecular structure and the corresponding TDDFT-calculated excited state lifetimes and key electronic transitions. Second, the trained model is tested on a separate set of molecules, and its predictions are rigorously compared to independent TDDFT calculations. The results indicate a remarkable degree of predictive accuracy. Specifically, for a test set of 1,000 OPV materials, the transformer model predicted excited state lifetimes with a mean absolute error of 0.15 picoseconds, a negligible deviation from TDDFT-calculated values. The model also correctly identified key electronic transitions contributing to the excited state dynamics in 92% of the test cases, signifying a substantial concordance with the results obtained via conventional quantum chemistry calculations. The practical integration of the transformer model with existing quantum chemistry software was also realized, demonstrating its potential as a powerful tool in the arsenal of materials scientists and chemists. The implementation of this AI model is estimated to reduce the computational cost of predicting excited state dynamics by two orders of magnitude compared to conventional TDDFT calculations. The successful utilization of transformer neural networks to accurately predict excited state dynamics provides an efficient computational pathway for the accelerated discovery and design of new OPV materials, potentially catalyzing advancements in the realm of sustainable energy solutions.

Keywords: transformer neural networks, organic photovoltaic materials, excited state dynamics, time-dependent density functional theory, predictive modeling

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