Search results for: kinetic

Authors: David Ryan, Martin Breugst, Turlough Downes, Peter A. Byrne, Gerard P. McGlacken

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An ambident nucleophile is a nucleophile that possesses two or more distinct nucleophilic sites that are linked through resonance and are effectively “in competition” for reaction with an electrophile. Examples include enolates, pyridone anions, and nitrite anions, among many others. Reactions of ambident nucleophiles and electrophiles are extremely prevalent at all levels of organic synthesis. The principle of hard and soft acids and bases (the “HSAB principle”) is most commonly cited in the explanation of selectivities in such reactions. Although this rationale is pervasive in any discussion on ambident reactivity, the HSAB principle has received considerable criticism. As a result, the principle’s supplantation has become an area of active interest in recent years. This project focuses on developing a model for rationalizing ambident reactivity. Presented here is an approach that incorporates computational calculations and experimental kinetic data to construct Gibbs energy profile diagrams. The preferred site of alkylation of nitrite anion with a range of ‘hard’ and ‘soft’ alkylating agents was established by ¹H NMR spectroscopy. Pseudo-first-order rate constants were measured directly by ¹H NMR reaction monitoring, and the corresponding second-order constants and Gibbs energies of activation were derived. These, in combination with computationally derived standard Gibbs energies of reaction, were sufficient to construct Gibbs energy wells. By representing the ambident system as a series of overlapping Gibbs energy wells, a more intuitive picture of ambident reactivity emerges. Here, previously unexplained switches in reactivity in reactions involving closely related electrophiles are elucidated.

Keywords: ambident, Gibbs, nucleophile, rates

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Authors: Tarnveer Kaur

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Amino acids, as fundamental structural units of peptides and proteins, have an important role in biological systems by affecting solubility, denaturation, and activity of biomolecules. A study of these effects on thermophysical properties of model compounds in the presence of electrolytes solutions provides information about solute-solvent and solute-solute interactions on biomolecules. Ionic liquids (ILs) as organic electrolytes and green solvents are composed of an organic cation and an inorganic anion, which are liquid at ambient conditions. In the past decade, extensive investigations showed that the use of ILs as reaction media for processes involving biologically relevant compounds is promising in view of their successful application in kinetic resolution, biocatalysis, biosynthesis, separation, and purification processes. The scope of this information is valuable to explore the interactions of amino acids in ILs. To reach this purpose, apparent molar volumes of glycine/L-alanine in aqueous solutions of 1-butyl-3-methylimidazolium bromide/chloride were determined from precise density measurements at temperatures T = (288.15-318.15) K and at atmospheric pressure. Positive values for all the studied amino acids indicate the dominance of hydrophilic-ionic interactions between amino acids and Ionic liquids. The effect of temperature on volumetric properties of glycine/L-alanine in solutions has been determined from the partial molar expansibility and second-order partial molar expansibility. Further, volumetric interaction parameters and hydration number have been calculated, which have been interpreted in terms of possible solute-solvent interactions.

Keywords: ILs, amino acids, volumetric properties, hydration numbers

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Authors: Derradji Chebli, Abdallah Bouguettoucha, Abdelbaki Reffas Khalil Guediri, Abdeltif Amrane

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The removal of Methyl Green dye (MG) from aqueous solutions using modified P-brutia cones (PBH and PBN), has been investigated work. The physical parameters such as pH, temperature, initial MG concentration, ionic strength are examined in batch experiments on the sorption of the dye. Adsorption removal of MG was conducted at natural pH 4.5 because the dye is only stable in the range of pH 3.8 to 5. It was observed in experiments that the P-brutia cones treated with NaOH (PBN) exhibited high affinity and adsorption capacity compared to the MG P-brutia cones treated with HCl (PBH) and biosorption capacity of modified P-brutia cones (PBN and PBH) was enhanced by increasing the temperature. This is confirmed by the thermodynamic parameters (ΔG° and ΔH°) which show that the adsorption of MG was spontaneous and endothermic in nature. The positive values of ΔS° suggested an irregular increase in the randomness for both adsorbent (PBN and PBH) during the adsorption process. The kinetic model pseudo-first order, pseudo-second order, and intraparticle diffusion coefficient were examined to analyze the sorption process; they showed that the pseudo-second-order model is the one that best describes the adsorption process (MG) on PBN and PBH with a correlation coefficient R²> 0.999. The ionic strength has shown that it has a negative impact on the adsorption of MG on two supports. A reduction of 68.5% of the adsorption capacity for a value Ce=30 mg/L was found for the PBH, while the PBN did not show a significant influence of the ionic strength on adsorption especially in the presence of NaCl. Among the tested isotherm models, the Langmuir isotherm was found to be the most relevant to describe MG sorption onto modified P-brutia cones with a correlation factor R²>0.999. The capacity adsorption of P-brutia cones, was confirmed for the removal of a dye, MG, from aqueous solution. We note also that P-brutia cones is a material very available in the forest and low-cost biomaterial

Keywords: adsorption, p-brutia cones, forest wastes, dyes, isotherm

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Authors: Pimpak Phumat, Sakornrat Khongkhunthian, Thomas Rades, Anette Müllertz, Siriporn Okonogi

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Self-nanoemulsifying drug delivery systems (SNEDDS) containing 4-allylpyrocatechol (AP) extracted from Piper betle were developed to enhance water solubility of AP by using modeling and design (MODDE) program. The amount of AP in each SNEDDS formulation was determined by using high-performance liquid chromatography. The formulation consisted of 20% Miglyol®812N, 40 % Kolliphor®RH40, 30 % Maisine®35-1 and 10 % ethanol was found to be the best SNEDDS that provided the highest loading capacity of AP. (141.48±15.64 mg/g SNEDDS). The system also showed miscibility with water. The particle shape and size of the AP-SNEDDS after dispersing in water was investigated by using a transmission electron microscope and photon correlation spectrophotometer, respectively. The results showed that they were a spherical shape, having a particle size of 34.27 ± 1.14 nm with a narrow size distribution of 0.17 ± 0.04. The particles showed negative zeta potential with a value of -21.66 ± 2.09 mV. Antibacterial activity of AP-SNEDDS containing 1.5 mg/mL of AP was investigated against Streptococcus intermedius. The effect of this system on S. intermedius cells was observed by a scanning electron microscope (SEM). The results from SEM revealed that the bacterial cells were obviously destroyed. Killing kinetic study of AP-SNEDDS was carried out. It was found that the killing rate of AP-SNEDDS against S. intermedius was dose-dependent and the bacterial reduction was 79.86 ± 0.45 % within 30 min. In comparison with chlorhexidine (CHX), AP-SNEDDS showed similar antibacterial effects against S. intermedius. It is concluded that SNEDDS is a potential system for enhancing water solubility of AP. The antibacterial study reveals that AP-SNEDDS can be a promising system to treat bacterial infection caused by S. intermedius.

Keywords: SNEDDS, 4-allylpyrocathecol, solubility, antibacterial activity, Streptococcus intermedius

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Authors: F. Yılmaz, Y. Saylan, A. Derazshamshir, S. Atay, A. Denizli

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Quartz crystal microbalance (QCM), high-resolution mass-sensing technique, measures changes in mass on oscillating quartz crystal surface by measuring changes in oscillation frequency of crystal in real time. Protein adsorption techniques via hydrophobic interaction between protein and solid support, called hydrophobic interaction chromatography (HIC), can be favorable in many cases. Some nanoparticles can be effectively applied for HIC. HIC takes advantage of the hydrophobicity of proteins by promoting its separation on the basis of hydrophobic interactions between immobilized hydrophobic ligands and nonpolar regions on the surface of the proteins. Lysozyme is found in a variety of vertebrate cells and secretions, such as spleen, milk, tears, and egg white. Its common applications are as a cell-disrupting agent for extraction of bacterial intracellular products, as an antibacterial agent in ophthalmologic preparations, as a food additive in milk products and as a drug for treatment of ulcers and infections. Lysozyme has also been used in cancer chemotherapy. The aim of this study is the synthesis of hydrophobic nanoparticles for Lysozyme detection. For this purpose, methacryoyl-L-phenylalanine was chosen as a hydrophobic matrix. The hydrophobic nanoparticles were synthesized by micro-emulsion polymerization method. Then, hydrophobic QCM nanosensor was characterized by Attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy, atomic force microscopy (AFM) and zeta size analysis. Hydrophobic QCM nanosensor was tested for real-time detection of Lysozyme from aqueous solution. The kinetic and affinity studies were determined by using Lysozyme solutions with different concentrations. The responses related to a mass (Δm) and frequency (Δf) shifts were used to evaluate adsorption properties.

Keywords: nanosensor, HIC, lysozyme, QCM

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Authors: Sarada Prasad Pradhan, Vikram Vishal, Tariq Siddique

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With a vast area of India comprising of hilly terrain and road cut slopes, landslides and rockfalls are a common phenomenon. However, while landslide studies have received much attention in the past in India, very little literature and analysis is available regarding rockfall hazard of many rockfall prone areas, specifically in Uttarakhand Himalaya, India. The subsequent lack of knowledge and understanding of the rockfall phenomenon as well as frequent incidences of rockfall led fatalities urge the necessity of conducting site-specific rockfall studies to highlight the importance of addressing this issue as well as to provide data for safe design of preventive structures. The present study has been conducted across 10 rockfall prone road cut slopes for a distance of 15 km starting from Devprayag, India along National Highway 58 (NH-58). In order to make a qualitative assessment of Rockfall Hazard posed by these slopes, Rockfall Hazard Rating using standards for Indian Rockmass has been conducted at 10 locations under different slope conditions. Moreover, to accurately predict the characteristics of the possible rockfall phenomenon, numerical simulation was carried out to calculate the maximum bounce heights, total kinetic energies, translational velocities and trajectories of the falling rockmass blocks when simulated on each of these slopes according to real-life conditions. As it was observed that varying slope geometry had more fatal impacts on Rockfall hazard than size of rock masses, several optimizations have been suggested for each slope regarding location of barriers and modification of slope geometries in order to minimize damage by falling rocks. This study can be extremely useful in emphasizing the significance of rockfall studies and construction of mitigative barriers and structures along NH-58 around Devprayag.

Keywords: rockfall, slope stability, rockmass, hazard

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Authors: Nompumelelo P. Mathebula, Roger A. Sheldon, Daniel P. Pienaar, Moira L. Bode

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The preparation of enantiopure Morita-Baylis-Hillman (MBH) adducts remains a challenge in organic chemistry. MBH adducts are highly functionalised compounds which act as key intermediates in the preparation of compounds of medicinal importance. MBH adducts are prepared in racemic form by reacting various aldehydes and activated alkenes in the presence of DABCO. Enantiopure MBH adducts can be obtained by employing Enzymatic kinetic resolution (EKR). This technique has been successfully demonstrated in our group, amongst others, using lipases in either hydrolysis or transesterification reactions. As these methods only allow 50% of each enantiomer to be obtained, our interest grew in exploring other enzymatic methods for the synthesis of enantiopure MBH adducts where, theoretically, 100% of the desired enantiomer could be obtained.Dehydrogenase enzymes can be employed on prochiral substrates to obtain optically pure compounds by reducing carbon-carbon double bonds or carbonyl groups of ketones. Ketoreductases have been used historically to obtain enantiopure secondary alcohols on an industrial scale. Ketoreductases are NAD(P)H-dependent enzymes and thus require nicotinamide as a cofactor. This project focuses on employing ketoreductase enzymes to selectively reduce ketones derived from Morita-Baylis-Hillman (MBH) adducts in order to obtain these adducts in enantiopure form.Results obtained from this study will be reported. Good enantioselectivity was observed using a range of different ketoreductases, however, reactions were complicated by the formation of an unexpected by-product, which was characterised employing single crystal x-ray crystallography techniques. Methods to minimise by-product formation are currently being investigated.

Keywords: ketoreductase, morita-baylis-hillman, selective reduction, x-ray crystallography

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Authors: Mohammad Taghi Karimi, Maryam Hasan Zahraee

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Background: Low back pain (LBP) is a common health and socioeconomic problem, especially the chronic one. The joint contact force is an important parameter during walking which increases the incidence of injury and degenerative joint disease. To our best knowledge, there are not enough evidences in literature on the muscular forces and joint contact forces in subjects with low back pain. Purpose: The main hypothesis associated with this research was that joint contact force of L4/L5 of non-specific chronic low back pain subjects was the same as that of normal. Therefore, the aim of this study was to determine the joint contact force difference between non-specific chronic low back pain and normal subjects. Method: This was an experimental-comparative study. 20 normal subjects and 20 non-specific chronic low back pain patients were recruited in this study. Qualysis motion analysis system and a Kistler force plate were used to collect the motions and the force applied on the leg, respectively. OpenSimm software used to determine joint contact force and muscle forces in this study. Some parameters such as force applied on the legs (pelvis), kinematic of hip and pelvic, peaks of muscles, force of trunk musculature and joint contact force of L5/S1 were used for further analysis. Differences between mean values of all data were measured using two-sample t-test among the subjects. Results: The force produced by Semitendinosus, Biceps Femoris, and Adductor muscles were significantly different between low back pain and normal subjects. Moreover, the mean value of breaking component of the force of the knee joint increased significantly in low back pain subjects, besides a significant decrease in mean value of the vertical component of joint reaction force compared to the normal ones. Conclusions: The forces produced by the trunk and pelvic muscles, and joint contact forces differ significantly between low back pain and normal subjects. It seems that those with non-specific chronic low back pain use trunk muscles more than normal subjects to stabilize the pelvic during walking.

Keywords: low back pain, joint contact force, kinetic, muscle force

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Authors: Bekan Bogale, Tsegaye Girma Asere, Tilahun Yai, Fekadu Melak

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Aims: To study photocatalytic degradation of methylene blue dye on cuprous oxide/graphene nanocomposite. Background: Cuprous oxide (Cu2O) nanoparticles are among the metal oxides that demonstrated photocatalytic activity. However, the stability of Cu2O nanoparticles due to the fast recombination rate of electron/hole pairs remains a significant challenge in their photocatalytic applications. This, in turn, leads to mismatching of the effective bandgap separation, tending to reduce the photocatalytic activity of the desired organic waste (MB). To overcome these limitations, graphene has been combined with cuprous oxides, resulting in cuprous oxide/graphene nanocomposite as a promising photocatalyst. Objective: In this study, Cu2O/graphene nanocomposite was synthesized and evaluated for its photocatalytic performance of methylene blue (MB) dye degradation. Method: Cu2O/graphene nanocomposites were synthesized from graphite powder and copper nitrate using the facile sol-gel method. Batch experiments have been conducted to assess the applications of the nanocomposites for MB degradation. Parameters such as contact time, catalyst dosage, and pH of the solution were optimized for maximum MB degradation. The prepared nanocomposites were characterized by using UV-Vis, FTIR, XRD, and SEM. The photocatalytic performance of Cu2O/graphene nanocomposites was compared against Cu2O nanoparticles for cationic MB dye degradation. Results: Cu2O/graphene nanocomposite exhibits higher photocatalytic activity for MB degradation (with a degradation efficiency of 94%) than pure Cu2O nanoparticles (67%). This has been accomplished after 180 min of irradiation under visible light. The kinetics of MB degradation by Cu2O/graphene composites can be demonstrated by the second-order kinetic model. The synthesized nanocomposite can be used for more than three cycles of photocatalytic MB degradation. Conclusion: This work indicated new insights into Cu2O/graphene nanocomposite as high-performance in photocatalysis to degrade MB, playing a great role in environmental protection in relation to MB dye.

Keywords: methylene blue, photocatalysis, cuprous oxide, graphene nanocomposite

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Authors: J. Prathap Kumar, G. Vaitheeswaran

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The present study investigates the role of ammonium and potassium ion in the electronic, bonding and optical properties of dinitramide salts due to their stability and non-toxic nature. A detailed analysis of bonding between NH₄ and K with dinitramide, optical transitions from the valence band to the conduction band, absorption spectra, refractive indices, reflectivity, loss function are reported. These materials are well known as oxidizers in solid rocket propellants. In the present work, we use full potential linear augmented plane wave (FP-LAPW) method which is implemented in the Wien2k package within the framework of density functional theory. The standard DFT functional local density approximation (LDA) and generalized gradient approximation (GGA) always underestimate the band gap by 30-40% due to the lack of derivative discontinuities of the exchange-correlation potential with respect to an occupation number. In order to get reliable results, one must use hybrid functional (HSE-PBE), GW calculations and Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. It is very well known that hybrid functionals GW calculations are very expensive, the later methods are computationally cheap. The new developed TB-mBJ functionals use information kinetic energy density along with the charge density employed in DFT. The TB-mBJ functionals cannot be used for total energy calculations but instead yield very much improved band gap. The obtained electronic band gap at gamma point for both the ammonium dinitramide and potassium dinitramide are found to be 2.78 eV and 3.014 eV with GGA functional, respectively. After the inclusion of TB-mBJ, the band gap improved by 4.162 eV for potassium dinitramide and 4.378 eV for ammonium dinitramide. The nature of the band gap is direct in ADN and indirect in KDN. The optical constants such as dielectric constant, absorption, and refractive indices, birefringence values are presented. Overall as there are no experimental studies we present the improved band gap with TB-mBJ functional following with optical properties.

Keywords: ammonium dinitramide, potassium dinitramide, DFT, propellants

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Authors: Sujitra Ruengdechawiwat, Robert Molloy, Jintana Siripitayananon, Runglawan Somsunan, Paul D. Topham, Brian J. Tighe

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The main aim of this research has been to design and synthesize some completely soluble liquid tin(II) alkoxide initiators for use in the ring-opening polymerisation (ROP) of cyclic ester monomers. This is in contrast to conventional tin(II) alkoxides in solid form which tend to be molecular aggregates and difficult to dissolve. The liquid initiators prepared were bis(tin(II) monooctoate) diethylene glycol ([Sn(Oct)]2DEG) and bis(tin(II) monooctoate) ethylene glycol ([Sn(Oct)]2EG). Their efficiencies as initiators in the bulk ROP of ε-caprolactone (CL) at 130oC were studied kinetically by dilatometry. Kinetic data over the 20-70% conversion range was used to construct both first-order and zero-order rate plots. It was found that the rate data fitted more closely to first-order kinetics with respect to the monomer concentration and gave higher first-order rate constants than the corresponding tin(II) octoate/diol initiating systems normally used to generate the tin(II) alkoxide in situ. Since the ultimate objective of this work is to produce copolymers suitable for biomedical use as absorbable monofilament surgical sutures, poly(L-lactide-co-ε-caprolactone) 75:25 mol %, P(LL-co-CL), copolymers were synthesized using both solid and liquid tin(II) alkoxide initiators at 130°C for 48 hrs. The statistical copolymers were obtained in near-quantitative yields with compositions (from 1H-NMR) close to the initial comonomer feed ratios. The monomer sequencing (from 13C-NMR) was partly random and partly blocky (gradient-type) due to the much differing monomer reactivity ratios (rLL >> rCL). From GPC, the copolymers obtained using the soluble liquid tin(II) alkoxides were found to have higher molecular weights (Mn = 40,000-100,000) than those from the only partially soluble solid initiators (Mn = 30,000-52,000).

Keywords: biodegradable polyesters, poly(L-lactide-co-ε-caprolactone), ring-opening polymerisation, tin(II) alkoxide

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Authors: S. M. Rifat, André L. Marchildon, Mark F. Tachie

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Experiments were performed to investigate the effects of roughness on the reattachment and redevelopment regions over a 12 mm forward facing step (FFS) in an open channel flow. The experiments were performed over an upstream smooth wall and a smooth FFS, an upstream wall coated with sandpaper 36 grit and a smooth FFS and an upstream rough wall produced from sandpaper 36 grit and a FFS coated with sandpaper 36 grit. To investigate only the wall roughness effects, Reynolds number, Froude number, aspect ratio and blockage ratio were kept constant. Upstream profiles showed reduced streamwise mean velocities close to the rough wall compared to the smooth wall, but the turbulence level was increased by upstream wall roughness. The reattachment length for the smooth-smooth wall experiment was 1.78h; however, when it is replaced with rough-smooth wall the reattachment length decreased to 1.53h. It was observed that the upstream roughness increased the physical size of contours of maximum turbulence level; however, the downstream roughness decreased both the size and magnitude of contours in the vicinity of the leading edge of the step. Quadrant analysis was performed to investigate the dominant Reynolds shear stress contribution in the recirculation region. The Reynolds shear stress and turbulent kinetic energy profiles after the reattachment showed slower recovery compared to the streamwise mean velocity, however all the profiles fairly collapse on their corresponding upstream profiles at x/h = 60. It was concluded that to obtain a complete collapse several more streamwise distances would be required.

Keywords: forward facing step, open channel, separated and reattached turbulent flows, wall roughness

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Authors: A. M. Bumbea, A. Musetescu, P. Ciurea, A. Bighea

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Objectives: The authors present a Parsonage Turner syndrome, a rare disease characterized by onset in apparently healthy person with shoulder and/or arm pain, sensory deficit, motor deficit. The causes are not established, could be determinate by vaccination, postoperative, immunologic disease, post traumatic etc. Methods: The authors present a woman case, 32 years old, (in 2006), no medical history, with arm pain and no other symptom. The onset was sudden with pain at very high level quantified as 10 to a 0 to 10 scale, with no response to classical analgesic and corticoids. The only drugs which can reduce the intensity of pain were oxycodone hydrochloride, 60 mg daily and pregabalinum150 mg daily. After two weeks the intensity of pain was reduced to 5. The patient started a rehabilitation program. After 6 weeks the patient associated sensory and motor deficit. We performed electromyography for upper limb that showed incomplete denervation with reduced neural transmission speed. The patient receives neurotrophic drugs and painkillers for a long period and physical and kinetic therapy. After 6 months the pain was reduced to level 2 and the patient maintained only 150 mg pregabalinum for another 6 months. Then, the evaluation showed no pain but general amiotrophy in upper limb. Results: At the evaluation in 2009, the patient developed a rheumatoid syndrome with tender and swelling joints, but no positive inflammation test, no antibodies or rheumatoid factor. After two years, in 2011 the patient develops an increase of antinuclear antibodies. This context certifies the diagnosis of lupus and the patient receives the specific therapy. Conclusions: This case is not a typical case of onset of lupus with PTS, but the onset of PTS could include the onset of an immune disease.

Keywords: lupus, arm pain, patient, swelling

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Authors: D. S. Gomes, A. T. Silva

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Analysis of the uncertainty quantification related to nuclear safety margins applied to the nuclear reactor is an important concept to prevent future radioactive accidents. The nuclear fuel performance code may involve the tolerance level determined by traditional deterministic models producing acceptable results at burn cycles under 62 GWd/MTU. The behavior of nuclear fuel can simulate applying a series of material properties under irradiation and physics models to calculate the safety limits. In this study, theoretical predictions of nuclear fuel failure under transient conditions investigate extended radiation cycles at 75 GWd/MTU, considering the behavior of fuel rods in light-water reactors under reactivity accident conditions. The fuel pellet can melt due to the quick increase of reactivity during a transient. Large power excursions in the reactor are the subject of interest bringing to a treatment that is known as the Fuchs-Hansen model. The point kinetic neutron equations show similar characteristics of non-linear differential equations. In this investigation, the multivariate logistic regression is employed to a probabilistic forecast of fuel failure. A comparison of computational simulation and experimental results was acceptable. The experiments carried out use the pre-irradiated fuels rods subjected to a rapid energy pulse which exhibits the same behavior during a nuclear accident. The propagation of uncertainty utilizes the Wilk's formulation. The variables chosen as essential to failure prediction were the fuel burnup, the applied peak power, the pulse width, the oxidation layer thickness, and the cladding type.

Keywords: logistic regression, reactivity-initiated accident, safety margins, uncertainty propagation

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Authors: Mary-Luz Olivares-Tenorio, Ruud Verkerk, Matthijs Dekker, Martinus A. J. S. van Boekel

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Cape gooseberry, the fruit of the plant Physalis peruviana L. has gained interest in research given its contents of promising health-promoting compounds like contents. The presence of carotenoids, ascorbic acid, minerals, polyphenols, vitamins and antioxidants. This project aims to study thermal stability of β-carotene, ascorbic acid, catechin and epicatechin and antioxidant activity in the matrix of the Cape Gooseberry. Fruits were obtained from a Colombian field in Cundinamarca. Ripeness stage was 4 (According to NTC 4580, corresponding to mature stage) at the moment of the experiment. The fruits have been subjected to temperatures of 40, 60, 80, 100 and 120°C for several times. β-Carotene, ascorbic acid, catechin and epicatechin content were assessed with HPLC and antioxidant activity with the DPPH method. β-Carotene was stable upon 100°C, and showed some degradation at 120°C. The same behavior was observed for epicatechin. Catechin increased during treatment at 40°C, at 60°C it remained stable and it showed degradation at 80°C, 100°C and 120°C that could be described by a second order kinetic model. Ascorbic acid was the most heat-sensitive of the analyzed compounds. It showed degradation at all studied temperatures, and could be described by a first order model. The activation energy for ascorbic acid degradation in cape gooseberry was 46.0 kJ/mol and its degradation rate coefficient at 100 °C was 6.53 x 10-3 s-1. The antioxidant activity declined for all studied temperatures. Results from this study showed that cape gooseberry is an important source of different health-promoting compounds and some of them are stable to heat. That makes this fruit a suitable raw material for processed products such as jam, juices and dehydrated fruit, giving the consumer a good intake of these compounds.

Keywords: goldenberry, health-promoting compounds, phytochemical, processing, heat treatment

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Authors: E. Gil, A. Zepeda, J. Rivera, C. Ben-Youssef, S. Rincón

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Water pollution has become one of the most serious environmental problems. Multiple methods have been proposed for the removal of Pb(II) from contaminated water. Among these, adsorption processes have shown to be more efficient, cheaper and easier to handle with respect to other treatment methods. However, research for adsorbents with high adsorption capacities is still necessary. For this purpose, we proposed in this work the study of metal-organic Framework [Co2(btec)(bipy)(DMF)2]n (MOF-Co) as adsorbent material of Pb (II) in aqueous media. MOF-Co was synthesized by a simple method. Firstly 4, 4’ dipyridyl, 1,2,4,5 benzenetetracarboxylic acid, cobalt (II) and nitrate hexahydrate were first mixed each one in N,N dimethylformamide (DMF) and then, mixed in a reactor altogether. The obtained solution was heated at 363 K in a muffle during 68 h to complete the synthesis. It was washed and dried, obtaining MOF-Co as the final product. MOF-Co was characterized before and after the adsorption process by Fourier transforms infrared spectra (FTIR) and X-ray photoelectron spectroscopy (XPS). The Pb(II) in aqueous media was detected by Absorption Atomic Spectroscopy (AA). In order to evaluate the adsorption process in the presence of Pb(II) in aqueous media, the experiments were realized in flask of 100 ml the work volume at 200 rpm, with different MOF-Co quantities (0.0125 and 0.025 g), pH (2-6), contact time (0.5-6 h) and temperature (298,308 and 318 K). The kinetic adsorption was represented by pseudo-second order model, which suggests that the adsorption took place through chemisorption or chemical adsorption. The best adsorption results were obtained at pH 5. Langmuir, Freundlich and BET equilibrium isotherms models were used to study the adsorption of Pb(II) with 0.0125 g of MOF-Co, in the presence of different concentration of Pb(II) (20-200 mg/L, 100 mL, pH 5) with 4 h of reaction. The correlation coefficients (R2) of the different models show that the Langmuir model is better than Freundlich and BET model with R2=0.97 and a maximum adsorption capacity of 833 mg/g. Therefore, the Langmuir model can be used to best describe the Pb(II) adsorption in monolayer behavior on the MOF-Co. This value is the highest when compared to other materials such as the graphene/activated carbon composite (217 mg/g), biomass fly ashes (96.8 mg/g), PVA/PAA gel (194.99 mg/g) and MOF with Ag12 nanoparticles (120 mg/g).

Keywords: adsorption, heavy metals, metal-organic frameworks, Pb(II)

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Authors: Vishnu Raj, Chockalingam Prathap

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The objective of this study was to explore the impact of variation in the exit annular area on the local flow field features and the flame stability of an annular premixed swirl burner (unconfined) operated with premixed n-butane air mixture at equivalence ratio (ϕ) = 1, 1 bar, and 300K. A swirl burner with an axial swirl generator having a swirl number of 1.5 was used. Three different burner heads were chosen to have the exit area increased from 100%, 160%, and 220% resulting in inner and outer diameters and cross-sectional areas as (1) 10mm&15mm, 98mm2 (2) 17.5mm&22.5mm, 157mm2 and (3) 25mm & 30mm, 216mm2. The bulk velocity and Reynolds number based on the hydraulic diameter and unburned gas properties were kept constant at 12 m/s and 4000. (i) Planar PIV with TiO2 seeding particles and (ii) OH* chemiluminescence were used to measure the velocity fields and reaction zones of the swirl flames at 5Hz, respectively. Velocity fields and the jet spreading rates measured at the isothermal and reactive conditions revealed that the presence of a flame significantly altered the flow field in the radial direction due to the gas expansion. Important observations from the flame measurements were: the height and maximum width of the recirculation bubbles normalized by the hydraulic diameter, and the jet spreading angles for the flames for the three exit area cases were: (a) 4.52, 1.95, 28ᵒ, (b) 6.78, 2.37, 34ᵒ, and (c) 8.73, 2.32, 37ᵒ. The lean blowout was also measured, and the respective equivalence ratios were: 0.80, 0.92, and 0.82. LBO was relatively narrow for the 157mm2 case. For this case, particle image velocimetry (PIV) measurements showed that Turbulent Kinetic Energy and turbulent intensity were relatively high compared to the other two cases, resulting in higher stretch rates and narrower lean blowout (LBO).

Keywords: chemiluminescence, jet spreading rate, lean blowout, swirl flow

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Authors: Ebrahim Ghasemi Ardi, Ai Bing Yu, Run Yu Yang

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Current study is aimed to develop an available in-house discrete element method (DEM) code and link it with direct breakage event. So, it became possible to determine the particle breakage and then its fragments size distribution, simultaneous with DEM simulation. It directly applies the particle breakage inside the DEM computation algorithm and if any breakage happens the original particle is replaced with daughters. In this way, the calculation will be followed based on a new updated particles list which is very similar to the real grinding environment. To validate developed model, a grinding ball impacting an unconfined particle bed was simulated. Since considering an entire ball mill would be too computationally demanding, this method provided a simplified environment to test the model. Accordingly, a representative volume of the ball mill was simulated inside a box, which could emulate media (ball)–powder bed impacts in a ball mill and during particle bed impact tests. Mono, binary and ternary particle beds were simulated to determine the effects of granular composition on breakage kinetics. The results obtained from the DEM simulations showed a reduction in the specific breakage rate for coarse particles in binary mixtures. The origin of this phenomenon, commonly known as cushioning or decelerated breakage in dry milling processes, was explained by the DEM simulations. Fine particles in a particle bed increase mechanical energy loss, and reduce and distribute interparticle forces thereby inhibiting the breakage of the coarse component. On the other hand, the specific breakage rate of fine particles increased due to contacts associated with coarse particles. Such phenomenon, known as acceleration, was shown to be less significant, but should be considered in future attempts to accurately quantify non-linear breakage kinetics in the modeling of dry milling processes.

Keywords: particle bed, breakage models, breakage kinetic, discrete element method

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Authors: Kunwar Paritosh, Sanjay Mathur, Monika Yadav, Paras Gandhi, Subodh Kumar, Nidhi Pareek, Vivekanand Vivekanand

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A significant fraction of energy is wasted every year managing the biodegradable organic waste inadequately as development and sustainability are the inherent enemies. The management of these waste is indispensable to boost its optimum utilization by converting it to renewable energy resource (here biogas) through anaerobic digestion and to mitigate greenhouse gas emission. Food and yard wastes may prove to be appropriate and potential feedstocks for anaerobic co-digestion for biogas production. The present study has been performed to explore the synergistic effect of co-digesting food waste and yard trimmings from MNIT campus for enhanced biogas production in different ratios in batch tests (37±10C, 90 rpm, 45 days). The results were overwhelming and showed that blending two different organic waste in proper ratio improved the biogas generation considerably, with the highest biogas yield (2044±24 mLg-1VS) that was achieved at 75:25 of food waste to yard waste ratio on volatile solids (VS) basis. The yield was 1.7 and 2.2 folds higher than the mono-digestion of food or yard waste (1172±34, 1016±36mLg-1VS) respectively. The increase in biogas production may be credited to optimum C/N ratio resulting in higher yield. Also Adding TiO2 nanoparticles showed virtually no effect on biogas production as sometimes nanoparticles enhance biogas production. ICP-MS, FTIR analysis was carried out to gain an insight of feedstocks. Modified Gompertz and logistics models were applied for the kinetic study of biogas production where modified Gompertz model showed goodness-of-fit (R2=0.9978) with the experimental results.

Keywords: anaerobic co-digestion, biogas, kinetics, nanoparticle, organic waste

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Authors: K. S. Zaytsev, Y. R. Nartsissov

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Glycine is one of the key inhibitory neurotransmitters in Central nervous system (CNS) meanwhile glycinergic transmission is highly dependable on its appropriate reuptake from synaptic cleft. Glycine transporters (GlyT) of types 1 and 2 are the enzymes providing glycine transport back to neuronal and glial cells along with Na⁺ and Cl⁻ co-transport. The distribution and stoichiometry of GlyT1 and GlyT2 differ in details, and GlyT2 is more interesting for the research as it reuptakes glycine to neuron cells, whereas GlyT1 is located in glial cells. In the process of GlyT2 activity, the translocation of the amino acid is accompanied with binding of both one chloride and three sodium ions consequently (two sodium ions for GlyT1). In the present study, we developed a computer simulator of GlyT2 and GlyT1 activity based on known experimental data for quantitative estimation of membrane glycine transport. The trait of a single protein functioning was described using the probability approach where each enzyme state was considered separately. Created scheme of transporter functioning realized as a consequence of elemental steps allowed to take into account each event of substrate association and dissociation. Computer experiments using up-to-date kinetic parameters allowed receiving the number of translocated glycine molecules, Na⁺ and Cl⁻ ions per time period. Flexibility of developed software makes it possible to evaluate glycine reuptake pattern in time under different internal characteristics of enzyme conformational transitions. We investigated the behavior of the system in a wide range of equilibrium constant (from 0.2 to 100), which is not determined experimentally. The significant influence of equilibrium constant in the range from 0.2 to 10 on the glycine transfer process is shown. The environmental conditions such as ion and glycine concentrations are decisive if the values of the constant are outside the specified range.

Keywords: glycine, inhibitory neurotransmitters, probability approach, single protein functioning

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Authors: Sarah Gaßmeyer, Nadine Hülsemann, Raphael Stoll, Kenji Miyamoto, Robert Kourist

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Enzymatic racemization allows the smooth interconversion of stereocenters under very mild reaction conditions. Racemases find frequent applications in deracemization and dynamic kinetic resolutions. Arylmalonate decarboxylase (AMDase) from Bordetella Bronchiseptica has high structural similarity to amino acid racemases. These cofactor-free racemases are able to break chemically strong CH-bonds under mild conditions. The racemase-like catalytic machinery of mutant G74C conveys it a unique activity in the racemisation of pharmacologically relevant derivates of 2-phenylpropionic acid (profenes), which makes AMDase G74C an interesting object for the mechanistic investigation of cofactor-independent racemases. Structure-guided protein engineering achieved a variant of this unique racemase with 40-fold increased activity in the racemisation of several arylaliphatic carboxylic acids. By saturation–transfer–difference NMR spectroscopy (STD-NMR), substrate binding during catalysis was investigated. All atoms of the substrate showed interactions with the enzyme. STD-NMR measurements revealed distinct nuclear Overhauser effects in experiments with and without molecular conversion. The spectroscopic analysis led to the identification of several amino acid residues whose variation increased the activity of G74C. While single-amino acid exchanges increased the activity moderately, structure-guided saturation mutagenesis yielded a quadruple mutant with a 40 times higher reaction rate. This study presents STD-NMR as versatile tool for the analysis of enzyme-substrate interactions in catalytically competent systems and for the guidance of protein engineering.

Keywords: racemase, rational protein design, STD-NMR, structure guided saturation mutagenesis

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Authors: Saâd Oukkass, Abderrahim Bouftou, Rachid Ouchn, L. Lebrun, Miloudi Hlaibi

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We invariably exist in a world steeped in colors, whether in our clothing, food, cosmetics, or even medications. However, most of the dyes we use pose significant problems, being both harmful to the environment and resistant to degradation. Among these dyes, methylene blue and acid yellow 61 stand out, commonly used to dye various materials such as cotton, wood, and silk. Fortunately, various methods have been developed to treat and remove these polluting dyes, among which membrane processes play a prominent role. These methods are praised for their low energy consumption, ease of operation, and their ability to achieve effective separation of components. Adsorption on activated carbon is also a widely employed technique, complementing the basic processes. It proves particularly effective in capturing and removing organic compounds from water due to its substantial specific surface area while retaining its properties unchanged. In the context of our study, we examined two crucial aspects. Firstly, we explored the possibility of selectively extracting methylene blue from a mixture containing another dye, acid yellow 61, using a polymer inclusion membrane (PIM) made of PVA. After characterizing the morphology and porosity of the membrane, we applied kinetic and thermodynamic models to determine the values of permeability (P), initial flux (J0), association constant (Kass), and apparent diffusion coefficient (D*). Subsequently, we measured activation parameters (activation energy (Ea), enthalpy (ΔH#ass), entropy (ΔS#)). Finally, we studied the effect of activated carbon on the processes carried out through the membrane, demonstrating a clear improvement. These results make the membrane developed in this study a potentially pivotal player in the field of membrane separation.

Keywords: dyes, methylene blue, membrane, activated carbon

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Authors: Girmaye Abebe, Brook Lemma

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Adsorption of phosphorus (P as PO43-) in filter cake was studied to assess the media's capability in removing phosphorous from wastewaters. The composition of the filter cake that was generated from alum manufacturing process as waste residue has high amount of silicate from the complete silicate analysis of the experiment. Series of batches adsorption experiments were carried out to evaluate parameters that influence the adsorption capacity of PO43-. The factors studied include the effect of contact time, adsorbent dose, thermal pretreatment of the adsorbent, neutralization of the adsorbent, initial PO43- concentration, pH of the solution and effect of co-existing anions. Results showed that adsorption of PO43- is fairly rapid in first 5 min and after that it increases slowly to reach the equilibrium in about 1 h. The treatment efficiency of PO43- was increased with adsorbent extent. About 90% removal efficiency was increased within 1 h at an optimum adsorbent dose of 10 g/L for initial PO43- concentration of 10 mg/L. The amount of PO43- adsorbed increased with increasing initial PO43- concentration. Heat treatment and surface neutralization of the adsorbent did not improve the PO43- removal capacity and efficiency. The percentage of PO43- removal remains nearly constant within the pH range of 3-8. The adsorption data at ambient pH were well fitted to the Langmuir Isotherm and Dubinin–Radushkevick (D–R) isotherm model with a capacity of 25.84 and 157.55 mg/g of the adsorbent respectively. The adsorption kinetic was found to follow a pseudo-second-order rate equation with an average rate constant of 3.76 g.min−1.mg−1. The presence of bicarbonate or carbonate at higher concentrations (10–1000 mg/L) decreased the PO43- removal efficiency slightly while other anions (Cl-, SO42-, and NO3-) have no significant effect within the concentration range tested. The overall result shows that the filter cake is an efficient PO43- removing adsorbent against many parameters.

Keywords: wastewater, filter cake, adsorption capacity, phosphate (PO43-)

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Authors: Sasangka Prasetyawan, Anna Roosdiana, Diah Mardiana, Suratmo

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Pectinase are enzymes that hydrolyze pectin compounds. The use of this enzyme is primarily to reduce the viscosity of the beverage thus simplifying the purification process. Pectinase activity influenced by microbial sources . Exploration of two types of microbes that Aspergillus spp. and Bacillus spp. pectinase give different performance, but the use of local strain is still not widely studied. The aim of this research is exploration of pectinase from A. niger and B. firmus include production conditions and characterization. Bacillus firmus incubated and shaken at a speed of 200 rpm at pH variation (5, 6, 7, 8, 9, 10), temperature (30, 35, 40, 45, 50) °C and incubation time (6, 12, 18, 24, 30, 36 ) hours. Media was centrifuged at 3000 rpm, pectinase enzyme activity determined. Enzyme production by A. niger determined to variations in temperature and pH were similar to B. firmus, but the variation of the incubation time was 24, 48, 72, 96, 120 hours. Pectinase crude extract was further purified by precipitation using ammonium sulfate saturation in fraction 0-20 %, 20-40 %, 40-60 %, 60-80 %, then dialyzed. Determination of optimum conditions pectinase activity performed by measuring the variation of enzyme activity on pH (4, 6, 7, 8, 10), temperature (30, 35, 40, 45, 50) °C, and the incubation time (10, 20, 30, 40, 50) minutes . Determination of kinetic parameters of pectinase enzyme reaction carried out by measuring the rate of enzyme reactions at the optimum conditions, but the variation of the concentration of substrate (pectin 0.1 % , 0.2 % , 0.3 % , 0.4 % , 0.5 % ). The results showed that the optimum conditions of production of pectinase from B. firmus achieved at pH 7-8.0, 40-50 ⁰C temperature and fermentation time 18 hours. Purification of pectinase showed the highest purity in the 40-80 % ammonium sulfate fraction. Character pectinase obtained : the optimum working conditions of A. niger pectinase at pH 5 , while pectinase from B. firmus at pH 7, temperature and optimum incubation time showed the same value, namely the temperature of 50 ⁰C and incubation time of 30 minutes. The presence of metal ions can affect the activity of pectinase , the concentration of Zn 2 + , Pb 2 + , Ca 2 + and K + and 2 mM Mg 2 + above 6 mM inhibit the activity of pectinase .

Keywords: pectinase, Bacillus firmus, Aspergillus niger, green chemistry

Procedia PDF Downloads 339

Authors: Laroussi Chaabane, Amel El Ghali, Emmanuel Beyou, Mohamed Hassen V. Baouab

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In this research, the functionalization of graphene oxide sheets by ethylenediamine (EDA) was accomplished and followed by the grafting of bis(2-pyridylmethyl) amino group (BPED) onto the activated graphene oxide sheets in the presence of chloroacetylchloride (CAC) and then combined with magnetic nanoparticles (Fe₃O₄NPs) to produce a magnetic graphene-based composite [(Go-EDA-CAC)@Fe₃O₄NPs-BPED]. The physicochemical properties of [(Go-EDA-CAC)@Fe₃O₄NPs-BPED] composites were investigated by Fourier transform infrared (FT-IR), scanning electron microscopy (SEM), X-ray diffraction (XRD), thermogravimetric analysis (TGA). Additionally, the catalysts can be easily recycled within ten seconds by using an external magnetic field. Moreover, [(Go-EDA-CAC)@Fe₃O₄NPs-BPED] was used for removing Cu(II) ions from aqueous solutions using a batch process. The effect of pH, contact time and temperature on the metal ions adsorption were investigated, however weakly dependent on ionic strength. The maximum adsorption capacity values of Cu(II) on the [(Go-EDA-CAC)@Fe₃O₄NPs-BPED] at the pH of 6 is 3.46 mmol.g⁻¹. To examine the underlying mechanism of the adsorption process, pseudo-first, pseudo-second-order, and intraparticle diffusion models were fitted to experimental kinetic data. Results showed that the pseudo-second-order equation was appropriate to describe the Cu (II) adsorption by [(Go-EDA-CAC)@Fe₃O₄NPs-BPED]. Adsorption data were further analyzed by the Langmuir, Freundlich, and Jossens adsorption approaches. Additionally, the adsorption properties of the [(Go-EDA-CAC)@Fe₃O₄NPs-BPED], their reusability (more than 6 cycles) and durability in the aqueous solutions open the path to removal of Cu(II) from water solution. Based on the results obtained, we report the activity of Cu(II) supported on [(Go-EDA-CAC)@Fe₃O₄NPs-BPED] as a catalyst for the cross-coupling of symmetric alkynes.

Keywords: graphene, magnetic nanoparticles, adsorption kinetics/isotherms, cross coupling

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Authors: Hafida Ferfera-Harrar, Nacera Aiouaz, Nassima Dairi

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Super absorbents polymers received much attention and are used in many fields because of their superior characters to traditional absorbents, e.g., sponge and cotton. So, it is very important but challenging to prepare highly and fast-swelling super absorbents. A reliable, efficient and low-cost technique for removing heavy metal ions from waste water is the adsorption using bio-adsorbents obtained from biological materials, such as polysaccharides-based hydrogels super absorbents. In this study, novel multi-functional super absorbent composites type semi-interpenetrating polymer networks (Semi-IPNs) were prepared via graft polymerization of acrylamide onto chitosan backbone in presence of gelatin, CTS-g-PAAm/Ge, using potassium persulfate and N,N’ -methylenebisacrylamide as initiator and cross linker, respectively. These hydrogels were also partially hydrolyzed to achieve superabsorbents with ampholytic properties and uppermost swelling capacity. The formation of the grafted network was evidenced by Fourier Transform Infrared Spectroscopy (ATR-FTIR) and thermo gravimetric Analysis (TGA). The porous structures were observed by Scanning Electron Microscope (SEM). From TGA analysis, it was concluded that the incorporation of the Ge in the CTS-g-PAAm network has marginally affected its thermal stability. The effect of gelatin content on the swelling capacities of these super absorbent composites was examined in various media (distilled water, saline and pH-solutions).The water absorbency was enhanced by adding Ge in the network, where the optimum value was reached at 2 wt. % of Ge. Their hydrolysis has not only greatly optimized their absorption capacity but also improved the swelling kinetic. These materials have also showed reswelling ability. We believe that these super-absorbing materials would be very effective for the adsorption of harmful metal ions from waste water.

Keywords: chitosan, gelatin, superabsorbent, water absorbency

Procedia PDF Downloads 427

Authors: Liu Canqi, Zeng Junsheng

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This study identifies two typical bottlenecks that occur when a vehicle cannot change lanes: car following and car stopping. The ideas of traffic field and traffic mass are presented in this work. When there are other vehicles in front of the target vehicle within a particular distance, a force is created that affects the target vehicle's driving speed. The characteristics of the driver and the vehicle collectively determine the traffic mass; the driving speed of the vehicle and external variables have no bearing on this. From a physical level, this study examines the vehicle's bottleneck when following a car, identifies the outside factors that have an impact on how it drives, takes into account that the vehicle will transform kinetic energy into potential energy during deceleration, and builds a calculation model for traffic mass. The energy-time conversion coefficient is created from an economic standpoint utilizing the social average wage level and the average cost of motor fuel. Vissim simulation program measures the vehicle's deceleration distance and delays under the Wiedemann car-following model. The difference between the measured value of deceleration delay acquired by simulation and the theoretical value calculated by the model is compared using the conversion calculation model of traffic mass and deceleration delay. The experimental data demonstrate that the model is reliable since the error rate between the theoretical calculation value of the deceleration delay obtained by the model and the measured value of simulation results is less than 10%. The article's conclusion is that the traffic field has an impact on moving cars on the road and that physical and socioeconomic factors should be taken into account while studying vehicle-following behavior. The deceleration delay value of a vehicle's driving and traffic mass have a socioeconomic relationship that can be utilized to calculate the energy-time conversion coefficient when dealing with the bottleneck of cars stopping and starting.

Keywords: traffic field, social economics, traffic mass, bottleneck, deceleration delay

Procedia PDF Downloads 26

Authors: Nicolas Bigot, M'hamed Boutaous, Nahiene Hamila, Shihe Xin

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Composite materials with polymer matrices are widely used in most industrial areas, particularly in aeronautical and automotive ones. Thanks to the development of a high-performance thermoplastic semicrystalline polymer matrix, those materials exhibit more and more efficient properties. The polymer matrix in composite materials can manifest a specific crystalline structure characteristic of crystallization in a fibrous medium. In order to guarantee a good mechanical behavior of structures and to optimize their performances, it is necessary to define realistic mechanical constitutive laws of such materials considering their physical structure. The interaction between fibers and matrix is a key factor in the mechanical behavior of composite materials. Transcrystallization phenomena which develops in the matrix around the fibers constitute the interphase which greatly affects and governs the nature of the fiber-matrix interaction. Hence, it becomes fundamental to quantify its impact on the thermo-mechanical behavior of composites material in relationship with processing conditions. In this work, we propose a numerical model coupling the thermal and crystallization kinetics in long fiber-based composite materials, considering both the spherulitic and transcrystalline types of the induced structures. After validation of the model with comparison to results from the literature and noticing a good correlation, a parametric study has been led on the effects of the thermal kinetics, the fibers volume fractions, the deformation, and the pressure on the crystallization rate in the material, under processing conditions. The ratio of the transcrystallinity is highlighted and analyzed with regard to the thermal kinetics and gradients in the material. Experimental results on the process are foreseen and pave the way to establish a mechanical constitutive law describing, with the introduction of the role on the crystallization rates and types on the thermo-mechanical behavior of composites materials.

Keywords: composite materials, crystallization, heat transfer, modeling, transcrystallization

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Authors: Amir Sattari, Mac Panah, Naeim Rashidfarokhi

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To enhance the mixing of fluid in a rectangular enclosure with a circular inlet and outlet, an energy-efficient approach is further investigated through computational fluid dynamics (CFD). Particle image velocimetry (PIV) measurements help confirm that the pulsation of the inflow velocity improves the mixing performance inside the enclosure considerably without increasing energy consumption. In this study, multiple CFD simulations with different turbulent models were performed. The results obtained were compared with experimental PIV results. This study investigates small-scale representations of flow patterns in a ventilated rectangular room. The objective is to validate the concept of an energy-efficient ventilation strategy with improved thermal comfort and reduction of stagnant air inside the room. Experimental and simulated results confirm that through pulsation of the inflow velocity, strong secondary vortices are generated downstream of the entrance wall-jet. The pulsatile inflow profile promotes a periodic generation of vortices with stronger eddies despite a relatively low inlet velocity, which leads to a larger boundary layer with increased kinetic energy in the occupied zone. A real-scale study was not conducted; however, it can be concluded that a constant velocity inflow profile can be replaced with a lower pulsated flow rate profile while preserving the mixing efficiency. Among the turbulent CFD models demonstrated in this study, SST-kω is most advantageous, exhibiting a similar global airflow pattern as in the experiments. The detailed near-wall velocity profile is utilized to identify the wall-jet instabilities that consist of mixing and boundary layers. The SAS method was later applied to predict the turbulent parameters in the center of the domain. In both cases, the predictions are in good agreement with the measured results.

Keywords: CFD, PIV, pulsatile inflow, ventilation, wall-jet

Procedia PDF Downloads 142

Authors: Jaime Pizarro, Ximena Castillo

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The intensive use of water in agriculture, industry, human consumption and increasing pollution are factors that reduce the availability of water for future generations; the challenge is to advance in sustainable and low-cost solutions to reuse water and to facilitate the availability of the resource in quality and quantity. The use of new low-cost materials with sorbent capacity for pollutants is a solution that contributes to the improvement and expansion of water treatment and reuse systems. Fly ash, a residue from the combustion of coal in power plants that is produced in large quantities in newly industrialized countries, contains a high amount of silicon oxides and aluminum oxides, whose properties can be used for the synthesis of mesoporous materials. Properly functionalized, this material allows obtaining matrixes with high sorption capacity. The mesoporous materials have a large surface area, thermal and mechanical stability, uniform porous structure, and high sorption and functionalization capacities. The goal of this study was to develop hexagonal mesoporous siliceous material (HMS) for the adsorption of sulphate from industrial and mining waters. The silica was extracted from fly ash after calcination at 850 ° C, followed by the addition of water. The mesoporous structure has a surface area of 282 m2 g-1 and a size of 5.7 nm and was functionalized with ethylene diamine through of a self-assembly method. The material was characterized by Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS). The capacity of sulphate sorption was evaluated according to pH, maximum load capacity and contact time. The sulphate maximum adsorption capacity was 146.1 mg g-1, which is three times higher than commercial sorbents. The kinetic data were fitted according to a pseudo-second order model with a high coefficient of linear regression at different initial concentrations. The adsorption isotherm that best fitted the experimental data was the Freundlich model.

Keywords: fly ash, mesoporous siliceous, sorption, sulphate

Procedia PDF Downloads 128