Search results for: kinetic Monte Carlo

Authors: Papon Thamvasupong, Kwanchanok Viravaidya-Pasuwat

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Osteoarthritis affects a lot of people worldwide. Local injection of glucosamine is one of the alternative treatment methods to replenish the natural lubrication of cartilage. However, multiple injections can potentially lead to possible bacterial infection. Therefore, a drug delivery system is desired to reduce the frequencies of injections. A hydrogel is one of the delivery systems that can control the release of drugs. Thermo-reversible hydrogels can be beneficial to the drug delivery system especially in the local injection route because this formulation can change from liquid to gel after getting into human body. Once the gel is in the body, it will slowly release the drug in a controlled manner. In this study, various formulations of Pluronic-based hydrogels were synthesized for the controlled release of glucosamine. One of the challenges of the Pluronic controlled release system is its fast dissolution rate. To overcome this problem, alginate and calcium sulfate (CaSO₄) were added to the polymer solution. The characteristics of the hydrogels were investigated including the gelation temperature, gelation time, hydrogel dissolution and glucosamine release mechanism. Finally, a mathematical model of glucosamine release from Pluronic-alginate-hyaluronic acid hydrogel was developed. Our results have shown that crosslinking Pluronic gel with alginate did not significantly extend the dissolution rate of the gel. Moreover, the gel dissolution profiles and the glucosamine release mechanisms were best described using the zeroth-order kinetic model, indicating that the release of glucosamine was primarily governed by the gel dissolution.

Keywords: controlled release, drug delivery system, glucosamine, pluronic, thermoreversible hydrogel

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Authors: Aina Barcelona, Carolyn Oldham, Jordi Colomer, Jordi Garcia-Orellana, Teresa Serra

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Seagrass meadows increase the sedimentation within the canopy. However, there is still a lack of knowledge about how seagrasses impact the vertical distribution of sediment coming from external sources and reaches the meadow. This study aims to determine the number of particles retained by a seagrass meadow. Based on the hydrodynamics in the vertical direction, a meadow can be separated into different compartments: the blades, the seabed, within the canopy layer, and the above canopy layer. A set of laboratory experiments were conducted under different hydrodynamic conditions and canopy densities with the purpose to mimic the real field conditions. This study demonstrates and quantifies that seagrass meadows decrease the volume of the suspended sediment by two mechanisms: capturing the suspended sediment by the seagrass blades and promoting the particle sedimentation to the seabed. This study also demonstrates that the number of sediment particles trapped by single seagrass blades decreases with canopy density. However, when considering the trapping by the total number of blades, the sediment captured by all the blades of the meadow increases with canopy density. Furthermore, comparing with the bare seabed, this study demonstrated that there is a reduction in the suspended particles within the canopy, which implies an improvement in the water clarity. In addition, the particle sedimentation on the seabed increases with the canopy density compared with the bare seabed, making evident the contribution of the vegetation in enhancing sedimentation.

Keywords: seagrass, sediment capture, turbulent kinetic energy, oscillatory flow

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Authors: Prabal Singh Verma

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Electrostatic Waves in plasma have emerged as a new source for the acceleration of charged particles. The accelerated particles have a wide range of applications, for example in cancer therapy to cutting and melting of hard materials. The maximum acceleration can only be achieved when the amplitude of the plasma wave stays below a critical limit known as wave-breaking amplitude. Beyond this limit amplitude of the wave diminishes dramatically as the coherent energy of the wave starts to convert into random kinetic energy. In this work, spatiotemporal evolution of non-relativistic electrostatic waves in a cold plasma has been studied in the wave-breaking regime using a 1D particle-in-cell simulation (PIC). It is found that plasma gets heated after the wave-breaking but a fraction of initial energy always remains with the remnant wave in the form of Bernstein-Greene-Kruskal (BGK) mode in warm plasma. Another interesting finding of this work is that the frequency of the resultant BGK wave is found be below electron plasma frequency which decreases with increasing initial amplitude and the acceleration mechanism after the wave-breaking is also found to be different from the previous work. In order to explain the results observed in the numerical experiments, a simplified theoretical model is constructed which exhibits a good agreement with the simulation. In conclusion, it is shown in this work that electrostatic waves get shower after the wave-breaking and a fraction of initial coherent energy always remains with remnant wave. These investigations have direct relevance in wakefield acceleration experiments.

Keywords: nonlinear plasma waves, longitudinal, wave-breaking, wake-field acceleration

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Authors: Maria Pintea, Nigel Mason

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Induced chemistry is one of the newest pathways in the nanotechnology field with applications in the focused electron beam induced processes for deposition of nm scale structures. Si(OPr)₄ and Ti(OEt)₄ are two of the precursors that have not been so extensively researched, though highly sought for semiconductor and medical applications fields, the two compounds make good candidates for FEBIP and are the subject of velocity slice map imaging analysis for deposition purposes, offering information on kinetic energies, fragmentation channels, and angular distributions. The velocity slice map imaging technique is a method used for the characterization of molecular dynamics of the molecule and the fragmentation channels as a result of induced chemistry. To support the gas-phase analysis, Meso-Bio-Nano simulations of irradiation dynamics studies are employed with final results on Fe(CO)₅ deposited on various substrates. The software is capable of running large scale simulations for complex biomolecular, nano- and mesoscopic systems with applications to thermos-mechanical DNA damage, complex materials, gases, nanoparticles for cancer research and deposition applications for nanotechnology, using a large library of classical potentials, many-body force fields, molecular force fields involved in the classical molecular dynamics.

Keywords: focused electron beam induced deposition, FEBID, induced chemistry, molecular dynamics, velocity map slice imaging

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Authors: Rimzhim Gupta, Bhanupriya Boruah, Jayant M. Modak, Giridhar Madras

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Microbial contamination is one of the major concerns in the field of water treatment. AOP (advanced oxidation processes) is well-established method to resolve the issue of removal of contaminants in water. A Z-scheme composite g-C₃N₄/CuWO₄ was synthesized by sol-gel method for the photocatalytic inactivation of a mixed population of Gram-positive bacteria (S. aureus) and Gram-negative bacteria (E. coli). The photoinactivation was observed for different types of bacteria in the same medium together and individually in the absence of the nutrients. The lattice structures and phase purities were determined by X-ray diffraction. For morphological and topographical features, scanning electron microscopy and transmission electron microscopy analyses were carried out. The band edges of the semiconductor (valence band and conduction band) were determined by ultraviolet photoelectron microscopy. The lifetime of the charge carriers and band gap of the semiconductors were determined by time resolved florescence spectroscopy and diffused reflectance spectroscopy, respectively. The effect of weight ratio of C₃N₄ and CuWO₄ was observed by performing photocatalytic experiments. To investigate the exact mechanism and major responsible radicals for photocatalysis, scavenger studies were performed. The rate constants and order of the inactivation reactions were obtained by power law kinetics. For E. coli and S. aureus, the order of reaction and rate constants are 1.15, 0.9 and 1.39 ± 0.03 (CFU/mL)⁻⁰.¹⁵ h⁻¹, 47.95 ± 1.2 (CFU/mL)⁰.¹ h⁻¹, respectively.

Keywords: z-scheme, E. coli, S. aureus, sol-gel

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Authors: Liu Jiaxin

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This paper seeks to do an in-depth investigation on the phenomenon of Early Modern era (1500-1700s) Livonian werewolves. Noting their uniqueness in comparison to contemporaneous werewolves hailing from other geographic areas, the paper suggests that the Livonian werewolf is a metaphor for Livonian society at that time, one which was characterized by social turmoil and strict class hierarchy. This metaphor was utilized by different classes to establish their own interests in society, and thus the paper concludes that the werewolf is a mutable artifact whose value is contingent on its social context. This is demonstrated by the particular case of Old Thiess—a poor, elderly Livonian peasant who gave an unorthodox and anomalous testimony when accused of being a werewolf. In his court statement, it is shown how Thiess was, in fact, alluding to social tensions by lambasting the rich German elite and establishing the righteousness of the peasantry, of which he was a member. A close reading method was utilized on the trial transcript of Old Thiess with heavy reference to Carlo Ginzburg and Bruce Lincoln’s collaborative work Old Thiess, a Livonian werewolf: a classic case in comparative perspective. Through a contextual reading of Livonia’s social atmosphere, the paper draws connections between the content of the trial to wider societal disturbances happening at the time. The thesis—that the werewolf is a flexible metaphor for the social milieu—is further buttressed by numerous contemporaneous sources that had similar messages as Thiess’ transcript, which are discussed as well.

Keywords: early-modern baltic, Livonia, Old Thiess, social history, werewolves

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Authors: F. Javier Benitez, Francisco J. Real, Juan Luis Acero, Francisco Casas

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Three emerging contaminants (amitriptyline hydrochloride, methyl salicylate and 2-phenoxyethanol) frequently found in waste-waters were selected to be individually degraded in ultra-pure water by the combined advanced oxidation process constituted by UV radiation and chlorine. The influence of pH, initial chlorine concentration and nature of the contaminants was firstly explored. The trend for the reactivity of the selected compounds was deduced: amitriptyline hydrochloride > methyl salicylate > 2-phenoxyethanol. A later kinetic study was carried out and focused on the specific evaluation of the first-order rate constants and the determination of the partial contribution to the global reaction of the direct photochemical pathway and the radical pathway. A comparison between the rate constant values among photochemical experiments without and with the presence of Cl₂ reveals a clear increase in the oxidation efficiency of the combined process with respect to the photochemical reaction alone. In a second stage, the simultaneous oxidation of mixtures of the selected contaminants in several types of water (ultrapure water, surface water from a reservoir, and two secondary effluents) was also performed by the same combination UV/Cl₂ under more realistic operating conditions. The efficiency of this combined system UV/Cl₂ was compared to other oxidants such as the UV/S₂O₈^2- and UV/H₂O₂ AOPs. Results confirmed that the UV/Cl₂ system provides higher elimination efficiencies among the AOPs tested.

Keywords: emerging contaminants, UV/chlorine advanced oxidation process, amitriptyline, methyl salicylate, 2-phenoxyethanol, chlorination, photolysis

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Authors: Yana Xiao

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The invention of Triboelectric Nanogenerators (TENGs) provides an effective approach to the sustainable power of energy. Liquid-solid interfaces-based TENGs have been researched in virtue of less friction for harvesting energy from raindrops, rivers, and oceans in the form of water flows. However, TENGs based on droplets have rarely been investigated. In this study, we have proposed a new kind of droplet tube-based TENG (DT-TENG) with free-standing and reformative grating electrodes. Both straight and curved DT-TENGs were designed, fabricated, and evaluated, including straight tubes TENG with 27 electrodes and curved tubes TENG of 25cm radius curvature- at the inclination of 30°, 45° and 60° respectively. Different materials and hydrophobicity treatments for the tubes have also been studied, together with a discussion on the mechanism and applications of DT-TENGs. As different types of liquid discrepant energy performance, this kind of DT-TENG can be potentially used in laboratories to identify liquid or solvent. In addition, a smart fishing float is contrived, which can recognize different levels of movement speeds brought about by different weights and generate corresponding electric signals to remind the angler. The electric generation performance when using a PVC helix tube around a cylinder is similar in straight situations under the inclination of 45° in this experiment. This new structure changes the direction of a water drop or flows without losing kinetic energy, which makes utilizing Helix-Tube-TENG to harvest energy from different building morphologies possible.

Keywords: triboelectric nanogenerator, energy harvest, liquid tribomaterial, structure innovation

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Authors: Rita Greco, Giuseppe Carlo Marano

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Chloride induced reinforcement corrosion is widely accepted to be the most frequent mechanism causing premature degradation of reinforced concrete members, whose economic and social consequences are growing up continuously. Prevention of these phenomena has a great importance in structural design, and modern Codes and Standard impose prescriptions concerning design details and concrete mix proportion for structures exposed to different external aggressive conditions, grouped in environmental classes. This paper focuses on reinforced concrete columns load carrying capacity degradation over time due to chloride induced steel pitting corrosion. The structural element is considered to be exposed to marine environment and the effects of corrosion are described by the time degradation of the axial-bending interaction diagram. Because chlorides ingress and consequent pitting corrosion propagation are both time-dependent mechanisms, the study adopts a time-variant predictive approach to evaluate the residual strength of corroded reinforced concrete columns at different lifetimes. Corrosion initiation and propagation process is modelled by taking into account all the parameters, such as external environmental conditions, concrete mix proportion, concrete cover and so on, which influence the time evolution of the corrosion phenomenon and its effects on the residual strength of RC columns.

Keywords: pitting corrosion, strength deterioration, diffusion coefficient, surface chloride concentration, concrete structures, marine environment

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Authors: H. I. Beloufa, M. Tarfaoui

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For many applications, adhesively bonded assemblies have gained an increasing interest in the industry due to several advantages over welding, riveting and bolting, such as reduction of stress concentrations, lightness, low cost and easy manufacturing. This work is largely concerned to show the effects of the loading rate of the adhesively bonded joints under different speed rates. The tensile tests were conducted at four different rates; static (5mm/min, 50mm/min) and dynamic tests (1m/s, and 10m/s). An attempt was made to determine the damage kinetic and a comparison between the use of aluminium and composite laminate substrates is introduced. Aluminum T6082 and glass/vinylester laminated composite Substrates were used to construct aluminum/aluminum and laminate/laminate specimens. The adhesive used in this study was Araldite 2015. The results showed the effects of the loading rate évolution on the double joint strength. The comparison of the results of static and dynamic tests showed a raise of the strength of the specimens while the load velocity is elevated. In the case of composite substrates double joint lap, the stiffness increased by more than 60% between static and dynamic tests. However, in the case of aluminum substrates, the rigidity improved about 28% from static to moderately high velocity loading. For both aluminum and composite double joint lap, the strength increased by approximately 25% when the tensile velocity is increased from 5 mm/min to 50 mm/min (static tests). Nevertheless, the tensile velocity is extended to 1m/s the strength increased by 13% and 25% respectively for composite and aluminum substrates.

Keywords: adhesive, double lap joints, static and dynamic behavior, tensile tests

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Authors: Derradji Chebli, Abdallah Bouguettoucha, Zoubir Manaa, Amrane Abdeltif

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Pharmaceutical products, such as sulfamethoxazole (SMX) are rejected in the environment at trace level by human and animals (ng/L to mg/L), in their original form or as byproducts. Antibiotics are toxic contaminants for the aquatic environment, owing to their adverse effects on the aquatic life and humans. Even at low concentrations, they can negatively impact biological water treatment leading to the proliferation of antibiotics-resistant pathogens. It is therefore of major importance to develop efficient methods to limit their presence in the aquatic environment. In this aim, advanced oxidation processes (AOP) appear relevant compared to other methods, since they are based on the production of highly reactive free radicals, and especially ●OH. The objective of this work was to evaluate the degradation of SMX by microwave-assisted Fenton reaction (MW/Fe/H2O2). Hydrogen peroxide and ferrous ions concentrations, as well as the microwave power were optimized. The results showed that the SMX degradation by MW/Fe/H2O2 followed a pseudo-first order kinetic. The treatment of 20 mg/L initial SMX by the Fenton reaction in the presence of microwave showed the positive impact of this latter owing to the higher degradation yields observed in a reduced reaction time if compared to the conventional Fenton reaction, less than 5 min for a total degradation. In addition, increasing microwave power increased the degradation kinetics. Irrespective of the application of microwave, the optimal pH for the Fenton reaction remained 3. Examination of the impact of the ionic strength showed that carbonate and sulfate anions increased the rate of SMX degradation.

Keywords: antibiotic, degradation, elimination, fenton, microwave, polluant

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Authors: Majid Farsadrooh, Najmeh Sabbaghi, Seyed Mohammad Mostashari, Abolhasan Moradi

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Phenolic compounds are chief environmental contaminants on account of their hazardous and toxic nature on human health. The preparation of sensitive and potent chemosensors to monitor emerging pollution in water and effluent samples has received great consideration. A novel and versatile nanocomposite sensor based on poly pyrogallol is presented for the first time in this study, and its electrochemical behavior for simultaneous detection of hydroquinone (HQ), catechol (CT), and resorcinol (RS) in the presence of nitrite is evaluated. The physicochemical characteristics of the fabricated nanocomposite were investigated by emission-scanning electron microscopy (FE-SEM), energy-dispersive X-ray spectroscopy (EDS), and Brunauer-Emmett-Teller (BET). The electrochemical response of the proposed sensor to the detection of HQ, CT, RS, and nitrite is studied using cyclic voltammetry (CV), chronoamperometry (CA), differential pulse voltammetry (DPV), and electrochemical impedance spectroscopy (EIS). The kinetic characterization of the prepared sensor showed that both adsorption and diffusion processes can control reactions at the electrode. In the optimized conditions, the new chemosensor provides a wide linear range of 0.5-236.3, 0.8-236.3, 0.9-236.3, and 1.2-236.3 μM with a low limit of detection of 21.1, 51.4, 98.9, and 110.8 nM (S/N = 3) for HQ, CT and RS, and nitrite, respectively. Remarkably, the electrochemical sensor has outstanding selectivity, repeatability, and stability and is successfully employed for the detection of RS, CT, HQ, and nitrite in real water samples with the recovery of 96.2%–102.4%, 97.8%-102.6%, 98.0%–102.4% and 98.4%–103.2% for RS, CT, HQ, and nitrite, respectively. These outcomes illustrate that poly pyrogallol is a promising candidate for effective electrochemical detection of dihydroxybenzene isomers in the presence of nitrite.

Keywords: electrochemical sensor, poly pyrogallol, phenolic compounds, simultaneous determination

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Authors: Florin Leon, Silvia Curteanu

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Developing complete mechanistic models for polymerization reactors is not easy, because complex reactions occur simultaneously; there is a large number of kinetic parameters involved and sometimes the chemical and physical phenomena for mixtures involving polymers are poorly understood. To overcome these difficulties, empirical models based on sampled data can be used instead, namely regression methods typical of machine learning field. They have the ability to learn the trends of a process without any knowledge about its particular physical and chemical laws. Therefore, they are useful for modeling complex processes, such as the free radical polymerization of methyl methacrylate achieved in a batch bulk process. The goal is to generate accurate predictions of monomer conversion, numerical average molecular weight and gravimetrical average molecular weight. This process is associated with non-linear gel and glass effects. For this purpose, an adaptive sampling technique is presented, which can select more samples around the regions where the values have a higher variation. Several machine learning methods are used for the modeling and their performance is compared: support vector machines, k-nearest neighbor, k-nearest neighbor and random forest, as well as an original algorithm, large margin nearest neighbor regression. The suggested method provides very good results compared to the other well-known regression algorithms.

Keywords: batch bulk methyl methacrylate polymerization, adaptive sampling, machine learning, large margin nearest neighbor regression

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Authors: Sara Torabi, Sadegh Khazalpour, Mahdi Jamshidi

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Nitro aromatic compounds are valuable materials because of their applications in the preparation of chemical intermediates for the synthesis of dyes, plastics, perfumes, energetic materials, and pharmaceuticals. Chemical and electrochemical procedures are reported for nitration of aromatic compounds. Flavonoid derivatives are present in many vegetables and fruits and are constituent of many common pharmaceuticals and dietary supplements. Electrochemistry provides very versatile means for the electrosynthesis, mechanistic and kinetic studies. To the best of our knowledge, and despite the importance of these compounds in numerous scientific fields, there are no reports on the electrochemical nitration of Quercetin derivatives. Herein, we describe a green electrochemical synthesis of a nitro compound. In this work, electrochemical oxidation of Quercetin has been studied in the presence of nitrite ion as a nucleophile in acetate buffer solution (c = 0.2 M, pH = 6.0), by means of cyclic voltammetry and controlled-potential coulometry. The results indicate the participation of produced o-benzoquinones in Michael reaction with nitrite ion (in the divided cell) to form the corresponding nitro diol (EC mechanism). The purity of product and characterization was done using ¹H NMR, ¹³C NMR, FTIR spectroscopic techniques. The presented strategies use a water/ethanol mixture as solvent. Ethanol as cosolvent was also used in the previous studies because of its low cost, safety, easy availability, recyclability, bioproductability, and biodegradability. These strategies represent a one-pot and facile process for the synthesis of nitro compound in high yield and purity under green conditions.

Keywords: electrochemical synthesis, green chemistry, cyclic voltammetry, molecular docking

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Authors: Jiji Jose, R. Narayanacharyulu, Molly Mathew, Jisha Prems

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Introduction: Lercanidipine hydrochloride (LD), an effective calcium channel blocker, widely used for the treatment of chronic stable angina and hypertension seems to be potential transdermal therapeutic system candidate, mainly due to its low oral bio availability, short half life and high first-pass metabolism. Objective: To develop transdermal therapeutic systems for LD and to evaluate its in vivo performance in rabbits. Methodology: Transdermal patches of LD were formulated using the polymer blend of eudragit RL100 (ERL) and polyvinyl pyrolidone (PVP) by casting method Propylene glycol (PG) and tween 80 were used as plasticizer and permeation enhancer respectively. The pharmaco kinetic parameters of LD after the administration of transdermal patches was compared with that of oral administration. The study was carried out in a two way crossover design in male New Zealand albino rabbits. Results: The formulation with ERL: PVP ratio 1:4 with 15% w/w PG as plasticizer and 4% w/w tween 80 as permeation enhancer showed the best drug release results. The pharmacokinetic parameters such as Cmax, tmax, mean residence time (MRT) and area under the curve (AUC 0-∞) were significantly different following transdermal administration compared to oral administration. The terminal half life of transdermally administered LD was found to similar that of oral administration. A sustained drug release over a period of 24 hrs was observed after transdermal administration. Conclusion: The fabricated transdermal delivery system have the potential to provide controlled and extended drug release, better bio availability and thus, this may improve the patient compliance.

Keywords: transdermal therapeutic system, lercanidipine hydrochloride, eudragit, skinpermeation

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Authors: Sajjad Hussain, Sabir Khan, Maria Del Pilar Taboada Sotomayor

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This work demonstrates the synthesis of magnetic molecularly imprinted polymers (MMIPs) for determination of a selected pesticide (ametryne) using high performance liquid chromatography (HPLC). Computational simulation can assist the choice of the most suitable monomer for the synthesis of polymers. The (MMIPs) were polymerized at the surface of Fe3O4@SiO2 magnetic nanoparticles (MNPs) using 2-vinylpyradine as functional monomer, ethylene-glycol-dimethacrylate (EGDMA) is a cross-linking agent and 2,2-Azobisisobutyronitrile (AIBN) used as radical initiator. Magnetic non-molecularly imprinted polymer (MNIPs) was also prepared under the same conditions without analyte. The MMIPs were characterized by scanning electron microscopy (SEM), Brunauer, Emmett and Teller (BET) and Fourier transform infrared spectroscopy (FTIR). Pseudo first order and pseudo second order model were applied to study kinetics of adsorption and it was found that adsorption process followed the pseudo first order kinetic model. Adsorption equilibrium data was fitted to Freundlich and Langmuir isotherms and the sorption equilibrium process was well described by Langmuir isotherm mode. The selectivity coefficients (α) of MMIPs for ametryne with respect to atrazine, ciprofloxacin and folic acid were 4.28, 12.32, and 14.53 respectively. The spiked recoveries ranged between 91.33 and 106.80% were obtained. The results showed high affinity and selectivity of MMIPs for pesticide ametryne in the food samples.

Keywords: molecularly imprinted polymer, pesticides, magnetic nanoparticles, adsorption

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

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

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

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Authors: Carlo Cernicchiaro, Pedro D. Gaspar, Martim L. Aguiar

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The agricultural sector is becoming more critical than ever in view of the expected overpopulation of the Earth. The introduction of robotic solutions in this field is an increasingly researched topic to make the most of the Earth's resources, thus going to avoid the problems of wear and tear of the human body due to the harsh agricultural work, and open the possibility of a constant careful processing 24 hours a day. This project is realized for a terrestrial autonomous robot aimed to navigate in an orchard collecting fallen peaches below the trees. When it receives the signal indicating the low battery, it has to return to the docking station where it will replace its battery and then return to the last work point and resume its routine. Considering a preset path in orchards with tree rows with variable length by which the robot goes iteratively using the algorithm D*. In case of low battery, the D* algorithm is still used to determine the fastest return path to the docking station as well as to come back from the docking station to the last work point. MATLAB simulations were performed to analyze the flexibility and adaptability of the developed algorithm. The simulation results show an enormous potential for adaptability, particularly in view of the irregularity of orchard field, since it is not flat and undergoes modifications over time from fallen branch as well as from other obstacles and constraints. The D* algorithm determines the best route in spite of the irregularity of the terrain. Moreover, in this work, it will be shown a possible solution to improve the initial points tracking and reduce time between movements.

Keywords: path planning, fastest return path, agricultural autonomous terrestrial robot, docking station

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Authors: Benaliouche Hana, Abdessemed Djamal, Meniai Abdessalem, Lesage Geoffroy, Heran Marc

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This paper presents a dynamic mathematical model of activated sludge which is able to predict the formation and degradation kinetics of SMP (Soluble microbial products) in membrane bioreactor systems. The model is based on a calibrated version of ASM1 with the theory of production and degradation of SMP. The model was calibrated on the experimental data from MBR (Mathematical modeling Membrane bioreactor) pilot plant. Analytical expressions have been developed, describing the concentrations of the main state variables present in the sludge matrix, with the inclusion of only six additional linear differential equations. The objective is to present a new dynamic mathematical model of activated sludge capable of predicting the formation and degradation kinetics of SMP (UAP and BAP) from the submerged membrane bioreactor (BRMI), operating at low organic load (C / N = 3.5), for two sludge retention times (SRT) fixed at 40 days and 60 days, to study their impact on membrane fouling, The modeling study was carried out under the steady-state condition. Analytical expressions were then validated by comparing their results with those obtained by simulations using GPS-X-Hydromantis software. These equations made it possible, by means of modeling approaches (ASM1), to identify the operating and kinetic parameters and help to predict membrane fouling.

Keywords: Activated Sludge Model No. 1 (ASM1), mathematical modeling membrane bioreactor, soluble microbial products, UAP, BAP, Modeling SMP, MBR, heterotrophic biomass

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Authors: William Li

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Lane-change path planning is a crucial and yet complex task in autonomous driving. The traditional path planning approach based on a system of carefully-crafted rules to cover various driving scenarios becomes unwieldy as more and more rules are added to deal with exceptions and corner cases. This paper proposes to divide the entire path planning to two stages. In the first stage the ego vehicle travels longitudinally in the source lane to reach a safe state. In the second stage the ego vehicle makes lateral lane-change maneuver to the target lane. The paper derives the safe state conditions based on lateral lane-change maneuver calculation to ensure collision free in the second stage. To determine the acceleration sequence that minimizes the time to reach a safe state in the first stage, the paper proposes three schemes, namely, kinetic model based optimization, deep reinforcement learning, and 5G vehicle-to-vehicle (V2V) communications. The paper investigates these schemes via simulation. The model-based optimization is sensitive to the model assumptions. The deep reinforcement learning is more flexible in handling scenarios beyond the model assumed by the optimization. The 5G V2V eliminates uncertainty in predicting future behaviors of surrounding vehicles by sharing driving intents and enabling cooperative driving.

Keywords: lane change, path planning, autonomous driving, deep reinforcement learning, 5G, V2V communications, connected vehicles

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Authors: Revanth Rallapalli

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Manually dispensing solids and powders can be difficult as it requires gradually pour and check the amount on the scale to be dispensed. Current systems are manual and non-continuous in nature and are user-dependent and difficult to control powder dispensation. Recurrent dosing of powdered medicines in precise amounts quickly and accurately has been an all-time challenge. Various new powder dispensing mechanisms are being designed to overcome these challenges. A battery-operated screw conveyor mechanism is being innovated to overcome the above problems faced. These inventions are numerically evaluated at the concept development level by employing Computational Fluid Dynamics (CFD) of gas-solids multiphase flow systems. CFD has been very helpful in development of such devices saving time and money by reducing the number of prototypes and testing. Furthermore, this paper describes a simulation of powder dispensation from the trocar’s end by considering the powder as secondary flow in air, is simulated by using the technique called Dense Discrete Phase Model incorporated with Kinetic Theory of Granular Flow (DDPM-KTGF). By considering the volume fraction of powder as 50%, the transportation of powder from the inlet side to trocar’s end side is done by rotation of the screw conveyor. Thus, the performance is calculated for a 1-sec time frame in an unsteady computation manner. This methodology will help designers in developing design concepts to improve the dispensation and also at the effective area within a quick turnaround time frame.

Keywords: DDPM-KTGF, gas-solids multiphase flow, screw conveyor, Unsteady

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Authors: Gian Carlo F. Maliwat, Stephanie F. Velasquez, Janice A. Ragaza

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A 50-day growth trial was conducted to evaluate the efficacy of Chlorella vulgaris (Beijerinck) as an ingredient in the diets of giant freshwater prawn Macrobrachium rosenbergii (De Man) postlarvae (PL30). Immune response (total haemocyte count and prophenoloxidase activity) was also assessed by subjecting postlarvae to a challenge test against Aeromonas hydrophila (Chester) for 14 days. Isonitrogenous and iso-lipidic test diets were prepared using a fishmeal-based-positive control diet (D0) and four basal diets with inclusion levels of 2% (D2), 4% (D4), 6% (D6) and 8% (D8) C. vulgaris. Postlarvae of M. rosenbergii were randomly stocked (mean initial body weight of 0.19 ± 0.02 g) in 30-L tanks in three replicates per dietary treatment for evaluation of growth performance. Another set of postlarvae (mean initial body weight of 1.25 ± 0.02 g) was randomly distributed in 95-L tanks in three replicates per dietary treatment for the assessment of immune response. Results showed that specific growth rate was significantly higher (P < 0.05) in postlarvae fed D4 and D6. Variations in values for carcass protein, lipid, moisture, and ash were also evident. Postlarvae fed diets with Chlorella showed increased prophenol oxidase activity and total haemocyte counts. Moreover, the survival rate after challenge with A. hydrophila was significantly increased (P < 0.05). Inclusion of C. vulgaris in diets enhanced immune response and resistance of M. rosenbergii postlarvae against A. hydrophila infection.

Keywords: Chlorella vulgaris, haemocyte count, Macrobrachium rosenbergii, prophenoloxidase activity

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

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

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

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Authors: Sabir Khan, Sajjad Hussain, Ademar Wong, Maria Del Pilar Taboada Sotomayor

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The present work aims to develop magnetic molecularly imprinted polymers (MMIPs) for determination of a selected pesticide (ametryne) using high-performance liquid chromatography (HPLC). Computational simulation can assist the choice of the most suitable monomer for the synthesis of polymers. The (MMIPs) were polymerized at the surface of Fe3O4@SiO2 magnetic nanoparticles (MNPs) using 2-vinylpyradine as functional monomer, ethylene-glycol-dimethacrylate (EGDMA) is a cross-linking agent and 2,2-Azobisisobutyronitrile (AIBN) used as radical initiator. Magnetic non-molecularly imprinted polymer (MNIPs) was also prepared under the same conditions without analyte. The MMIPs were characterized by scanning electron microscopy (SEM), Brunauer, Emmett and Teller (BET) and Fourier transform infrared spectroscopy (FTIR). Pseudo first-order and pseudo second order model were applied to study kinetics of adsorption and it was found that adsorption process followed the pseudo-first-order kinetic model. Adsorption equilibrium data was fitted to Freundlich and Langmuir isotherms and the sorption equilibrium process was well described by Langmuir isotherm mode. The selectivity coefficients (α) of MMIPs for ametryne with respect to atrazine, ciprofloxacin and folic acid were 4.28, 12.32 and 14.53 respectively. The spiked recoveries ranged between 91.33 and 106.80% were obtained. The results showed high affinity and selectivity of MMIPs for pesticide ametryne in the food samples.

Keywords: molecularly imprinted polymer, pesticides, magnetic nanoparticles, adsorption

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Authors: Merna Ibrahim

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Designing buildings which are sustainable and can control and reduce the solar radiation penetrated from the building facades is such an architectural turn. One of the most important methods of saving energy in a building is carefully designing its facade. Building’s facade is one of the most significant contributors to the energy budget as well as the comfort parameters of a building. Responsive architecture adapts to the surrounding environment causing alteration in the envelope configuration to perform in a more effective way. One of the objectives of the responsive facades is to protect the building’s users from the external environment and to achieve a comfortable indoor environment. Solar radiation is one of the aspects that affects the comfortable indoor environment, as well as affects the energy consumption consumed by the HVAC systems for maintaining the indoor comfortable conditions. The aim of the paper is introducing and comparing between four different proposed responsive facade designs in terms of solar radiation reduction on the west facade of a building located in the hot arid region. In addition, the paper highlights the reducing amount of solar radiation for each proposed responsive facade on the west facade. At the end of the paper, a proposal is introduced which combines the four different axis of movements which reduces the solar radiation the most. Moreover, the paper highlights the definition and aim of the responsive architecture, as well as the focusing on the solar radiation aspect in the hot arid zones. Besides, the paper analyzes an international responsive façade building in Essen, Germany, focusing on the type of responsive facades, angle of rotation, mechanism of movement and the effect of the responsive facades on the building’s performance.

Keywords: kinetic facades, mechanism of movement, responsive architecture, solar radiation

Procedia PDF Downloads 127

Authors: Kgomotso Matobole, Pascal Mwenge, Tumisang Seodigeng

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The global urbanisation and worldwide economic growth have caused a high rate of food waste generation, resulting in environmental pollution. Food waste disposed on landfills decomposes to produce methane (CH₄), a greenhouse gas. Inadequate waste management practices contribute to food waste polluting the environment. Thus effective organic fraction of municipal solid waste (OFMSW) management and treatment are attracting widespread attention in many countries. This problem can be minimised by the employment of anaerobic digestion process, since food waste is rich in organic matter and highly biodegradable, resulting in energy generation and waste volume reduction. The current study investigated the Biomethane Potential (BMP) of the Vaal University of Technology canteen food waste using anaerobic digestion. Tests were performed on canteen food waste, as a substrate, with total solids (TS) of 22%, volatile solids (VS) of 21% and moisture content of 78%. The tests were performed in batch reactors, at a mesophilic temperature of 37 °C, with two different types of inoculum, primary and digested sludge. The resulting CH₄ yields for both food waste with digested sludge and primary sludge were equal, being 357 Nml/g VS. This indicated that food waste form this canteen is rich in organic and highly biodegradable. Hence it can be used as a substrate for the anaerobic digestion process. The food waste with digested sludge and primary sludge both fitted the first order kinetic model with k for primary sludge inoculated food waste being 0.278 day^-1 with R² of 0.98, whereas k for digested sludge inoculated food waste being 0.034 day^-1, with R² of 0.847.

Keywords: anaerobic digestion, biogas, bio-methane potential, food waste

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Authors: Parinaz Tavakoli Zaniani, Dimitrios Balomenos

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Mitochondrial reactive oxygen species (mROS) play a crucial role in macrophage pro-inflammatory activation, although a detailed understanding of the mechanism and kinetics by which mROS drive signaling molecules is still lacking. In general, it is thought that NF-κB activation drives mROS and general ROS production. Here, We performed a detailed kinetic analysis of mROS production during macrophage activation. We found early mROS generation after LPS (lipopolysaccharide) stimulation. Remarkably as early as 5 minutes, mROS signaling promoted initial NF-κB, MAPK activation and pro-inflammatory cytokine production, as established through inhibition or quenching of mROS. On the contrary, NF-κB inhibition had no effect on mROS production. Our findings point to a mechanism by which mROS increase TRAF-6 ubiquitination and, thus NF-κB activity. mROS inhibition reduced LPS-induced lethality in an in vivo septic shock model by controlling pro-inflammatory cytokine production. Overall, our research provides novel insights into the role of mROS as a primary messenger in the pathway of macrophage and as a regulator of inflammatory responses. We found that early mROS production promotes initial NF-κB, and MAPK activation by regulating TRAF-6 ubiquitination and that mROS inhibition can reduce LPS-induced inflammatory cytokines and lethality in a septic shock model. These findings might lead to novel immunotherapeutic strategies targeting early mROS production and control of extreme inflammation in the context of sepsis and other inflammatory diseases.

Keywords: mitochondria, reactive oxygen species, nuclear factor κB, lipopolysaccharide, macrophages

Procedia PDF Downloads 46

Authors: Chayanoot Sangwichien, Taweesak Reungpeerakul, Kyaw Thu

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Oil palm mills in Southern Thailand produced a large amount of biomass solid wastes. Lignocellulose biomass is the main source for production of biofuel which can be combined or used as an alternative to fossil fuels. Biomass composed of three main constituents of cellulose, hemicellulose, and lignin. Thermochemical conversion process applied to produce biofuel from biomass. Pyrolysis of biomass is the best way to thermochemical conversion of biomass into pyrolytic products (bio-oil, gas, and char). Operating parameters play an important role to optimize the product yields from fast pyrolysis of biomass. This present work concerns with the modeling of reaction kinetics parameters for fast pyrolysis of empty fruit bunch in the fluidized bed reactor. A global kinetic model used to predict the product yields from fast pyrolysis of empty fruit bunch. The reaction temperature and vapor residence time parameters are mainly affected by product yields of EFB pyrolysis. The reaction temperature and vapor residence time parameters effects on empty fruit bunch pyrolysis are considered at the reaction temperature in the range of 450-500˚C and at a vapor residence time of 2 s, respectively. The optimum simulated bio-oil yield of 53 wt.% obtained at the reaction temperature and vapor residence time of 450˚C and 2 s, 500˚C and 1 s, respectively. The simulated data are in good agreement with the reported experimental data. These simulated data can be applied to the performance of experiment work for the fast pyrolysis of biomass.

Keywords: kinetics, empty fruit bunch, fast pyrolysis, modeling

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Authors: Preeti Pal, Anjali Pal

Abstract:

Chitosan is an effective sorbent for removal of contaminants from wastewater. However, the ability of pure chitosan is specific because of its cationic charge. It causes repulsion in the removal process of various cationic charged molecules. The present study has been carried out for the successful removal of Pb²⁺ ions from aqueous solution by modified chitosan beads. Surface modification of chitosan (CS) beads was performed by using the anionic surfactant (AS), sodium dodecyl sulfate (SDS). Micelle aggregation property of SDS has been utilized for the formation of bilayer over the CS beads to produce surfactant modified chitosan (SMCS) beads. Prepared adsorbents were characterized by Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy (SEM) in order to find out their composition and surface morphology. SMCS beads, when compared to the pure CS beads, showed three times higher adsorption. This higher adsorption is believed to be due to the adsolubilization of Pb²⁺ ions on SDS bilayer. This bilayer provides more adsorption sites for quick and effective removal of Pb²⁺ ions from the aqueous phase. Moreover, the kinetic and adsorption isotherm models were employed to the obtained data for the description of the lead adsorption processes. It was found that the removal kinetics follows pseudo-second order model. Adsorption isotherm data fits well to the Langmuir model. The maximum adsorption capacity obtained is 100 mg/g at the dosage of 0.675 g/L for 50 mg/L of Pb²⁺. The adsorption capacity is subject to increase with increasing the Pb²⁺ ions concentration in the solution. The results indicated that the prepared hydrogel beads are efficient adsorbent for removal of Pb²⁺ ions from the aqueous medium.

Keywords: adsolubilisation, anionic surfactant, bilayer, chitosan, Pb²⁺

Procedia PDF Downloads 211

Authors: H. Boukhatem, L. Djouadi, H. Khalaf, R. M. Navarro, F. V. Ganzalez

Abstract:

Synthetic organic dyes are used in various industries, such as textile industry, leather tanning industry, paper production, hair dye production, etc. Wastewaters containing these dyes may be harmful to the environment and living organisms. Therefore, it is very important to remove or degrade these dyes before discharging them into the environment. In addition to standard technologies for the degradation and/or removal of dyes, several new specific technologies, the so-called advanced oxidation processes (AOPs), have been developed to eliminate dangerous compounds from polluted waters. AOPs are all characterized by the same chemical feature: production of radicals (•OH) through a multistep process, although different reaction systems are used. These radicals show little selectivity of attack and are able to oxidize various organic pollutants due to their high oxidative capacity (reduction potential of HO• Eo = 2.8 V). Heterogeneous photocatalysis, as one of the AOPs, could be effective in the oxidation/degradation of organic dyes. A major advantage of using heterogeneous photocatalysis for this purpose is the total mineralization of organic dyes, which results in CO2, H2O and corresponding mineral acids. In this study, nanomaterials based on montmorillonite and CuxCd1-xS with different Cu concentration (0.3 < x < 0.7) were utilized for the degradation of the commercial cationic textile dye Methylene blue (MB), used as a model pollutant. The synthesized nanomaterials were characterized by fourier transform infrared (FTIR) and thermogravimetric-differential thermal analysis (TG–DTA). Test results of photocatalysis of methylene blue under UV-Visible irradiation show that the photoactivity of nanomaterials montmorillonite/ CuxCd1-xS increases with the increasing of Cu concentration. The kinetics of the degradation of the MB dye was described with the Langmuir–Hinshelwood (L–H) kinetic model.

Keywords: heterogeneous photocatalysis, methylene blue, montmorillonite, nanomaterial

Procedia PDF Downloads 350