Search results for: equilibrium and kinetics

Authors: Makhlouf Sandy, Adem Ziad, Taher Fadia, Magnier Sylvie

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The electronic structure of 90ZrS has been investigated using Ab-initio methods based on Complete Active Space Self Consistent Field and Multi-reference Configuration Interaction (CASSCF/MRCI). The number of predicted states has been extended to 14 singlet and 12 triplet lowest-lying states situated below 36000cm-1. The equilibrium energies of these 26 lowest-lying electronic states have been calculated in the 2S+1Λ(±) representation. The potential energy curves have been plotted in function of the inter-nuclear distances in a range of 1.5 to 4.5Å. Spectroscopic constants, permanent electric dipole moments and transition dipole moments between the different electronic states have also been determined. A discrepancy error of utmost 5% for the majority of values shows a good agreement with available experimental data. The ground state is found to be of symmetry X1Σ+ with an equilibrium inter-nuclear distance Re= 2.16Å. However, the (1)3Δ is the closest state to X1Σ+ and is situated at 514 cm-1. To the best of our knowledge, this is the first time that the spin-orbit coupling has been investigated for all the predicted states of ZrS. 52 electronic components in the Ω(±) representation have been predicted. The energies of these components, the spectroscopic constants ωe, ωeχe, βe and the equilibrium inter-nuclear distances have been also obtained. The percentage composition of the Ω state wave-functions in terms of S-Λ states was calculated to identify their corresponding main parents. These (SOC) calculations have determined the shift between (1)3Δ1 and X1Σ+ states and confirmed the ground state type being 1Σ+.

Keywords: CASSCF/MRCI, electronic structure, spin-orbit effect, zirconium monosulfide

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Authors: Rabah Haoui

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Hypersonic flows around spatial vehicles during their reentry phase in planetary atmospheres are characterized by intense aerothermodynamics phenomena. The aim of this work is to analyze high temperature flows around an axisymmetric blunt body taking into account chemical and vibrational non-equilibrium for air mixture species and the no slip condition at the wall. For this purpose, the Navier-Stokes equations system is resolved by the finite volume methodology to determine the flow parameters around the axisymmetric blunt body especially at the stagnation point and in the boundary layer along the wall of the blunt body. The code allows the capture of shock wave before a blunt body placed in hypersonic free stream. The numerical technique uses the Flux Vector Splitting method of Van Leer. CFL coefficient and mesh size level are selected to ensure the numerical convergence.

Keywords: hypersonic flow, viscous flow, chemical kinetic, dissociation, finite volumes, frozen and non-equilibrium flow

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Authors: Tumisang Seodigeng, Hilary Rutto

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In this study we investigate the use of a laboratory batch digester to derive kinetic parameters for anaerobic digestion of garden grass and cattle dung. Laboratory experimental data from a 5 liter batch digester operating at mesophilic temperature of 32 C is used to derive parameters for Michaelis-Menten kinetic model. These fitted kinetics are further used to predict the scale-up parameters of a batch digester using DynoChem modeling and scale-up software. The scale-up model results are compared with performance data from 20 liter, 50 liter, and 200 liter batch digesters. Michaelis-Menten kinetic model shows to be a very good and easy to use model for kinetic parameter fitting on DynoChem and can accurately predict scale-up performance of 20 liter and 50 liter batch reactor based on parameters fitted on a 5 liter batch reactor.

Keywords: Biogas, kinetics, DynoChem Scale-up, Michaelis-Menten

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Authors: Rob Schindler

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Industry-standard methods of mitigating erosion of seabed sediments rely on ‘hard engineering’ approaches which have numerous environmental shortcomings: (1) direct loss of habitat by smothering of benthic species, (2) disruption of sediment transport processes, damaging geomorphic and ecosystem functionality (3) generation of secondary erosion problems, (4) introduction of material that may propagate non-local species, and (5) provision of pathways for the spread of invasive species. Recent studies have also revealed the importance of biological cohesion, the result of naturally occurring extra-cellular polymeric substances (EPS), in stabilizing natural sediments. Mimicking the strong bonding kinetics through the deliberate addition of EPS to sediments – henceforth termed ‘biostabilisation’ - offers a means in which to mitigate against erosion induced by structures or episodic increases in hydrodynamic forcing (e.g. storms and floods) whilst avoiding, or reducing, hard engineering. Here we present unique experiments that systematically examine how biostabilisation reduces scour around a monopile in a current, a first step to realizing the potential of this new method of scouring reduction for a wide range of engineering purposes in aquatic substrates. Experiments were performed in Plymouth University’s recirculating sediment flume which includes a recessed scour pit. The model monopile was 0.048 m in diameter, D. Assuming a prototype monopile diameter of 2.0 m yields a geometric ratio of 41.67. When applied to a 10 m prototype water depth this yields a model depth, d, of 0.24 m. The sediment pit containing the monopile was filled with different biostabilised substrata prepared using a mixture of fine sand (D50 = 230 μm) and EPS (Xanthan gum). Nine sand-EPS mixtures were examined spanning EPS contents of 0.0% < b0 < 0.50%. Scour development was measured using a laser point gauge along a 530 mm centreline at 10 mm increments at regular periods over 5 h. Maximum scour depth and excavated area were determined at different time steps and plotted against time to yield equilibrium values. After 5 hours the current was stopped and a detailed scan of the final scour morphology was taken. Results show that increasing EPS content causes a progressive reduction in the equilibrium depth and lateral extent of scour, and hence excavated material. Very small amounts equating to natural communities (< 0.1% by mass) reduce scour rate, depth and extent of scour around monopiles. Furthermore, the strong linear relationships between EPS content, equilibrium scour depth, excavation area and timescales of scouring offer a simple index on which to modify existing scour prediction methods. We conclude that the biostabilisation of sediments with EPS may offer a simple, cost-effective and ecologically sensitive means of reducing scour in a range of contexts including OWFs, bridge piers, pipeline installation, and void filling in rock armour. Biostabilisation may also reduce economic costs through (1) Use of existing site sediments, or waste dredged sediments (2) Reduced fabrication of materials, (3) Lower transport costs, (4) Less dependence on specialist vessels and precise sub-sea assembly. Further, its potential environmental credentials may allow sensitive use of the seabed in marine protection zones across the globe.

Keywords: biostabilisation, EPS, marine, scour

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Authors: Amin Moradi, Maryam Moeini

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It is a widely held view that Ghiyath al-Din Jamshid-e-Kashani, also known as al-Kashi (1380-1429 CE), was the first who played a significant role in the interaction between mathematicians and architects by introducing theoretical knowledge in Islamic architecture. In academic discourses, geometric rules extracted from his splendid volume titled as Key of Arithmetic has uncritically believed by historians of architecture to contemplate the whole process of arch design all throughout the Islamic buildings. His theories tried to solve the fundamental problem of structural design and to understand what makes an Islamic structure safe or unsafe. As a result, al-Kashi arrived at the conclusion that a safe state of equilibrium is achieved through a specific geometry as a rule. This paper reassesses the stability of al-Kashi's systematized principal forms to evaluate the logic of his hypothesis with a special focus on large spans. Besides the empirical experiences of the author in masonry constructions, the finite element approach was proposed considering the current standards in order to get a better understanding of the validity of geometric rules proposed by al-Kashi for the equilibrium conditions of Islamic masonry arches and vaults. The state of damage of his reference arches under loading condition confirms beyond any doubt that his conclusion of the geometrical configuration measured through his treaties present some serious operational limits and do not go further than some individualized mathematical hypothesis. Therefore, the nature of his mathematical studies regarding Islamic arches is in complete contradiction with the practical knowledge of construction methodology.

Keywords: Jamshid al-Kashani, Islamic architecture, Islamic geometry, construction equilibrium, collapse mechanism

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Authors: Zhijun Wu

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While social living is considered to be an indispensable part of human life in today's ever-connected world, social distancing has recently received much public attention on its importance since the outbreak of the coronavirus pandemic. In fact, social distancing has long been practiced in nature among solitary species and has been taken by humans as an effective way of stopping or slowing down the spread of infectious diseases. A social distancing problem is considered for how a population, when in the world with a network of social sites, decides to visit or stay at some sites while avoiding or closing down some others so that the social contacts across the network can be minimized. The problem is modeled as a population game, where every individual tries to find some network sites to visit or stay so that he/she can minimize all his/her social contacts. In the end, an optimal strategy can be found for everyone when the game reaches an equilibrium. The paper shows that a large class of equilibrium strategies can be obtained by selecting a set of social sites that forms a so-called maximal r-regular subnetwork. The latter includes many well-studied network types, which are easy to identify or construct and can be completely disconnected (with r = 0) for the most-strict isolation or allow certain degrees of connectivity (with r > 0) for more flexible distancing. The equilibrium conditions of these strategies are derived. Their rigidity and flexibility are analyzed on different types of r-regular subnetworks. It is proved that the strategies supported by maximal 0-regular subnetworks are strictly rigid, while those by general maximal r-regular subnetworks with r > 0 are flexible, though some can be weakly rigid. The proposed model can also be extended to weighted networks when different contact values are assigned to different network sites.

Keywords: social distancing, mitigation of spread of epidemics, populations games, networked social environments

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Authors: Anderson Braga Mendes, Wallington Felipe de Almeida, Cicero Medeiros da Silva

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This study aimed to assess the lifespan of the fish transposition system of the Itaipu Power Plant (Brazil/Paraguay) by using 3D hydrodynamic modeling and Churchill trapping effiency in order to identify the sedimentological equilibrium configuration in the main pond of the Piracema Channel, which is part of a 10 km hydraulic circuit that enables fish migration from downstream to upstream (and vice-versa) the Itaipu Dam, overcoming a 120 m water drop. For that, bottom data from 2002 (its opening year) and 2015 were collected and analyzed, besides bed material at 12 stations to the purpose of identifying their granulometric profiles. The Shields and Yalin and Karahan diagrams for initiation of motion of bed material were used to determine the critical bed shear stress for the sedimentological equilibrium state based on the sort of sediment (grain size) to be found at the bottom once the balance is reached. Such granulometry was inferred by analyzing the grosser material (fine and medium sands) which inflows the pond and deposits in its backwater zone, being adopted a range of diameters within the upper and lower limits of that sand stratification. The software Delft 3D was used in an attempt to compute the bed shear stress at every station under analysis. By modifying the input bathymetry of the main pond of the Piracema Channel so as to the computed bed shear stress at each station fell within the intervals of acceptable critical stresses simultaneously, it was possible to foresee the bed configuration of the main pond when the sedimentological equilibrium is reached. Under such condition, 97% of the whole pond capacity will be silted, and a shallow water course with depths ranging from 0.2 m to 1.5 m will be formed; in 2002, depths ranged from 2 m to 10 m. Out of that water path, the new bottom will be practically flat and covered by a layer of water 0.05 m thick. Thus, in the future the main pond of the Piracema Channel will lack its purpose of providing a resting place for migrating fish species, added to the fact that it may become an insurmountable barrier for medium and large sized specimens. Everything considered, it was estimated that its lifespan, from the year of its opening to the moment of the sedimentological equilibrium configuration, will be approximately 95 years–almost half of the computed lifespan of Itaipu Power Plant itself. However, it is worth mentioning that drawbacks concerning the silting in the main pond will start being noticed much earlier than such time interval owing to the reasons previously mentioned.

Keywords: 3D hydrodynamic modeling, Churchill trapping efficiency, fish crossing system, Itaipu power plant, lifespan, sedimentological equilibrium

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Authors: Tatiana R. Simonyan, Elena A. Protasova, Anastasia V. Mamontova, Eugene G. Maksimov, Konstantin A. Lukyanov, Alexey M. Bogdanov

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Here, we describe two variants of the calcium indicators based on the GCaMP sensitive core and BrUSLEE fluorescent protein (GCaMP-BrUSLEE and GCaMP-BrUSLEE-145). In contrast to the conventional GCaMP6-family indicators, these fluorophores are characterized by the well-marked responsiveness of their fluorescence decay kinetics to external calcium concentration both in vitro and in cellulo. Specifically, we show that the purified GCaMP-BrUSLEE and GCaMP-BrUSLEE-145 exhibit three-component fluorescence decay kinetics, with the amplitude-normalized lifetime component (t3*A3) of GCaMP-BrUSLEE-145 changing four-fold (500-2000 a.u.) in response to a Ca²⁺ concentration shift in the range of 0—350 nM. Time-resolved fluorescence microscopy of live cells displays the two-fold change of the GCaMP-BrUSLEE-145 mean lifetime upon histamine-stimulated calcium release. The aforementioned Ca²⁺-dependence calls considering the GCaMP-BrUSLEE-145 as a prospective Ca²⁺-indicator with the signal read-out in the time domain.

Keywords: calcium imaging, fluorescence lifetime imaging microscopy, fluorescent proteins, genetically encoded indicators

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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: Asma Aid, Samira Amokrane, Djamel Nibou, Hadj Mekatel

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The marine Enteromorpha Compressa (L.) (ECL) biomass was used as a low-cost biological adsorbent for the removal of Cr⁶⁺, Co²⁺ and Ni²⁺ ions from artificially contaminated aqueous solutions. The operating variables pH, the initial concentration C₀, the solid/liquid ratio R and the temperature T were studied. A full factorial experimental design technique enabled us to obtain a mathematical model describing the adsorption of Cr⁶⁺, Co²⁺ and Ni²⁺ ions and to study the main effects and interactions among operational parameters. The equilibrium isotherm has been analyzed by Langmuir, Freundlich, and Dubinin-Radushkevich models; it has been found that the adsorption process follows the Langmuir model for the used ions. Kinetic studies showed that the pseudo-second-order model correlates our experimental data. Thermodynamic parameters showed the endothermic heat of adsorption and the spontaneity of the adsorption process for Cr⁶⁺ ions and exothermic heat of adsorption for Co²⁺ and Ni²⁺ ions.

Keywords: enteromorpha Compressa, adsorption process, Cr⁶⁺, Co²⁺ and Ni²⁺, equilibrium isotherm

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Authors: Dheepshika Kodieswaran

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The persisting problem in the world that continuously impose our planet at risk is the increasing amounts of recalcitrant. One such issue is the disposal of the Petroleum Refinery Sludge (PRS) which constitutes hydrocarbons that are hazardous to terrestrial and aquatic life. The comparatively safe approach to handling these wastes is by microbial degradation, while the other chemical and physical methods are either expensive and/or produce secondary pollutants. The bacterial and algal systems have different pathways for the degradation of hydrocarbons, and their growth rates vary. This study shows how different bacterial and microalgal strains degrade the polyaromatic hydrocarbon PAHs individually and their symbiotic influence on degradation as well. In this system, the metabolites and gaseous exchange help each other in growth. This method using also aids in the accumulation of lipids in microalgal cells and from which bio-oils can also be extracted. The bacterial strains used in this experiment are reported to be indigenous strains isolated from PRS. The target PAH studied were anthracene and pyrene for a period of 28 days. The PAH degradation kinetics best fitted the Gompertz model, and the order of the kinetics, rate constants, and half-life was determined.

Keywords: petroleum refinery sludge, co-culturing, polycyclic hydrocarbons, microalgal-bacterial consortia

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Authors: E. Fabre, C. Vale, E. Pereira, C. M. Silva

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Introduction: Mercury is one of the most troublesome toxic metals responsible for the contamination of the aquatic systems due to its accumulation and bioamplification along the food chain. The 2030 agenda for sustainable development of United Nations promotes the improving of water quality by reducing water pollution and foments an enhance in wastewater treatment, encouraging their recycling and safe water reuse globally. Sorption processes are widely used in wastewater treatments due to their many advantages such as high efficiency and low operational costs. In these processes the target contaminant is removed from the solution by a solid sorbent. The more selective and low cost is the biosorbent the more attractive becomes the process. Agricultural wastes are especially attractive approaches for sorption. They are largely available, have no commercial value and require little or no processing. In this work, banana peels were tested for mercury removal from low concentrated solutions. In order to investigate the applicability of this solid, six water matrices were used increasing the complexity from natural waters to a real wastewater. Studies of kinetics and equilibrium were also performed using the most known models to evaluate the viability of the process In line with the concept of circular economy, this study adds value to this by-product as well as contributes to liquid waste management. Experimental: The solutions were prepared with Hg(II) initial concentration of 50 µg L-1 in natural waters, at 22 ± 1 ºC, pH 6, magnetically stirring at 650 rpm and biosorbent mass of 0.5 g L-1. NaCl was added to obtain the salt solutions, seawater was collected from the Portuguese coast and the real wastewater was kindly provided by ISQ - Instituto de Soldadura e qualidade (Welding and Quality Institute) and diluted until the same concentration of 50 µg L-1. Banana peels were previously freeze-drying, milled, sieved and the particles < 1 mm were used. Results: Banana peels removed more than 90% of Hg(II) from all the synthetic solutions studied. In these cases, the enhance in the complexity of the water type promoted a higher mercury removal. In salt waters, the biosorbent showed removals of 96%, 95% and 98 % for 3, 15 and 30 g L-1 of NaCl, respectively. The residual concentration of Hg(II) in solution achieved the level of drinking water regulation (1 µg L-1). For real matrices, the lower Hg(II) elimination (93 % for seawater and 81 % for the real wastewaters), can be explained by the competition between the Hg(II) ions and the other elements present in these solutions for the sorption sites. Regarding the equilibrium study, the experimental data are better described by the Freundlich isotherm (R ^ 2=0.991). The Elovich equation provided the best fit to the kinetic points. Conclusions: The results exhibited the great ability of the banana peels to remove mercury. The environmental realist conditions studied in this work, highlight their potential usage as biosorbents in water remediation processes.

Keywords: banana peels, mercury removal, sorption, water treatment

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Authors: Seyed Abolhasan Naeini, Elham Ghanbari Alamooti

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Static stability of soil slopes using numerical simulation by a finite element code, ABAQUS, has been investigated, and safety factors of the slopes achieved in the case of static load of a 10-storey building. The embankments have the same soil condition but different loading distance from the slope heel. The numerical method for estimating safety factors is 'Strength Reduction Method' (SRM). Mohr-Coulomb criterion used in the numerical simulations. Two steps used for measuring the safety factors of the slopes: first is under gravity loading, and the second is under static loading of a building near the slope heel. These safety factors measured from SRM, are compared with the values from Limit Equilibrium Method, LEM. Results show that there is good agreement between SRM and LEM. Also, it is seen that by increasing the distance from slope heel, safety factors increases.

Keywords: limit equilibrium method, static stability, soil slopes, strength reduction method

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Authors: A. Maghari, V. M. Maleki

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In this paper, we present a quantum statistical mechanical formulation from our recently analytical expressions for partial-wave transition matrix of a three-particle system. We report the quantum reactive cross sections for three-body scattering processes 1 + (2,3)-> 1 + (2,3) as well as recombination 1 + (2,3) -> 2 + (3,1) between one atom and a weakly-bound dimer. The analytical expressions of three-particle transition matrices and their corresponding cross-sections were obtained from the three-dimensional Faddeev equations subjected to the rank-two non-local separable potentials of the generalized Yamaguchi form. The equilibrium quantum statistical mechanical properties such partition function and equation of state as well as non-equilibrium quantum statistical properties such as transport cross-sections and their corresponding transport collision integrals were formulated analytically. This leads to obtain the transport properties, such as viscosity and diffusion coefficient of a moderate dense gas.

Keywords: statistical mechanics, nonlocal separable potential, three-body interaction, faddeev equations

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Authors: Zohreh Fallah, Edward P. L. Roberts

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One of the big challenges for produced water treatment is removing oil from water in the form of emulsified droplets which are not easily separated. An attractive approach is adsorption, as it is a simple and effective process. However, adsorbents must be regenerated in order to make the process cost effective. Several sorbents have been tested for treating oily wastewater. However, some issues such as high energy consumption for activated carbon thermal regeneration have been reported. Due to their significant electrical conductivity, Graphite Intercalation Compounds (GIC) were found to be suitable to be regenerated electrochemically. They are non-porous materials with low surface area and fast adsorptive capacity which are useful for removal of low concentration of organics. An innovative adsorption/regeneration process has been developed at the University of Manchester in which adsorption of organics are done by using a patented GIC adsorbent coupled with subsequent electrochemical regeneration. The oxidation of adsorbed organics enables 100% regeneration so that the adsorbent can be reused over multiple adsorption cycles. GIC adsorbents are capable of removing a wide range of organics and pollutants; however, no comparable report is available for removal of emulsified oil in produced water using abovementioned process. In this study the performance of this technology for the removal of emulsified oil in wastewater was evaluated. Batch experiments were carried out to determine the adsorption kinetics and equilibrium isotherm for both real produced water and model emulsions. The amount of oil in wastewater was measured by using the toluene extraction/fluorescence analysis before and after adsorption and electrochemical regeneration cycles. It was found that oil in water emulsion could be successfully treated by the treatment process and More than 70% of oil was removed.

Keywords: adsorption, electrochemical regeneration, emulsified oil, produced water

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Authors: Sujin Hong, Seokyoon Moon, Heejoong Kim, Yunseok Lee, Youngjune Park

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Gas hydrate is an inclusion compound in which a low-molecular-weight gas or organic molecule is trapped inside a three-dimensional lattice structure created by water-molecule via intermolecular hydrogen bonding. It is generally formed at low temperature and high pressure, and exists as crystal structures of cubic systems − structure I, structure II, and hexagonal system − structure H. Many efforts have been made to apply them to various energy and environmental fields such as gas transportation and storage, CO₂ capture and separation, and desalination of seawater. Particularly, studies on the behavior of gas hydrates by new organic materials for CO₂ storage and various applications are underway. In this study, thermodynamic and spectroscopic analyses of the gas hydrate system were performed focusing on cyclopentanol, an organic molecule that forms gas hydrate at relatively low pressure. The thermodynamic equilibria of CH₄ and CO₂ hydrate systems including cyclopentanol were measured and spectroscopic analyses of XRD and Raman were performed. The differences in thermodynamic systems and formation kinetics of CO₂ added cyclopentane, cyclopentanol and cyclopentanone hydrate systems were compared. From the thermodynamic point of view, cyclopentanol was found to be a hydrate promotor. Spectroscopic analyses showed that cyclopentanol formed a hydrate crystal structure of cubic structure II in the presence of CH₄ and CO₂. It was found that the differences in the functional groups among the organic guest molecules significantly affected the rate of hydrate formation and the total amounts of CO₂ stored in the hydrate systems. The total amount of CO₂ stored in the cyclopentanone hydrate was found to be twice that of the amount of CO₂ stored in the cyclopentane and the cyclopentanol hydrates. The findings are expected to open up new opportunity to develop the gas hydrate based wastewater desalination technology.

Keywords: gas hydrate, CO₂, separation, desalination, formation kinetics, thermodynamic equilibria

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Authors: B. Guezzen, M. A. Didi, B. Medjahed

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An organoclay (HDTMA-B) was prepared from sodium bentonite (Na-B). The starting material was modified using the hexadecyltrimethylammonium ion (HDTMA⁺) in the amounts corresponding to 100 % of the CEC value. Batch experiments were carried out in order to model and optimize the sorption of Congo red dye from aqueous solution. The pseudo-first order and pseudo-second order kinetic models have been developed to predict the rate constant and the sorption capacity at equilibrium with the effect of temperature, the solid/solution ratio and the initial dye concentration. The equilibrium time was reached within 60 min. At room temperature (20 °C), optimum dye sorption of 49.4 mg/g (98.9%) was achieved at pH 6.6, sorbent dosage of 1g/L and initial dye concentration of 50 mg/L, using surfactant modified bentonite. The optimization of adsorption parameters mentioned above on dye removal was carried out using Box-Behnken design. The sorption parameters were analyzed statistically by means of variance analysis by using the Statgraphics Centurion XVI software.

Keywords: adsorption, dye, factorial design, kinetic, organo-bentonite

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Authors: Chukwudalu C. Nwazojie, Wole W. Soboyejo, John Obayemi, Ali Salifu Azeko, Sandra M. Jusu, Chinyerem M. Onyekanne

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The conventional methods for the diagnosis and treatment of breast cancer include bulk systematic mammography, ultrasound, dynamic contrast-enhanced fast 3D gradient-echo (GRE) magnetic resonance imaging (MRI), surgery, chemotherapy, and radiotherapy. However, nanoparticles and drug-loaded polymer microspheres for disease (cancer) targeting and treatment have enormous potential to enhance the approaches that are used today. The goal is to produce an implantable biomedical device for localized breast cancer drug delivery within Africa and the world. The main advantage of localized delivery is that it reduces the amount of drug that is needed to have a therapeutic effect. Polymer blends of poly (D,L-lactide-co-glycolide) (PLGA) and polycaprolactone (PCL), which are biodegradable, is used as a drug excipient. This work focuses on the development of PLGA-PCL (poly (D,L-lactide-co-glycolide) (PLGA) blended with based injectable drug microspheres and are loaded with anticancer drugs (prodigiosin (PG), and paclitaxel (PTX) control) and also the conjugated forms of the drug functionalized with LHRH (luteinizing hormone-releasing hormone) (PG-LHRH, and PTX- LHRH control), using a single-emulsion solvent evaporation technique. The encapsulation was done in the presence of PLGA-PCL (as a polymer matrix) and poly-(vinyl alcohol) (PVA) (as an emulsifier). Comparative study of the various drugs release kinetics and degradation mechanisms of the PLGA-PCL with an encapsulated drug is achieved, and the implication of this study is for the potential application of prodigiosin PLGA-PCL loaded microparticles for controlled delivery of cancer drug and treatment to prevent the regrowth or locoregional recurrence, following surgical resection of triple-negative breast tumor.

Keywords: cancer, polymers, drug kinetics, nanoparticles

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Authors: Eman H. El-Gamal, Mai E. Khedr, Randa Ghonim, Mohamed Rashad

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In the past few years, biochar - a highly carbon-rich material produced from agro-wastes by pyrolysis process - was used as an effective adsorbent for heavy metals removal from polluted water. In this study, different types of biochar (rice straw 'RSB', corn cob 'CCB', and Jatropha shell 'JSB' were used to evaluate the adsorption capacity of heavy metals removal from multiple-metal solutions (Cu, Mn, Zn, and Cd). Kinetics modeling has been examined to illustrate potential adsorption mechanisms. The results showed that the potential removal of metal is dependent on the metal and biochar types. The adsorption capacity of the biochars followed the order: RSB > JSB > CCB. In general, RSB and JSB biochars presented high potential removal of heavy metals from polluted water, which was higher than 90 and 80% after 2 hrs of contact time for all metals, respectively. According to the kinetics data, the pseudo-second-order model was agreed strongly with Cu, Mn, Zn, and Cd adsorption onto the biochars (R2 ≥ 0.97), indicating the dominance of specific adsorption process, i.e., chemisorption. In conclusion, this study revealed that RSB and JSB biochar have the potential to be a strong adsorbent for multiple-metal removal from wastewater.

Keywords: adsorption, biochar, chemisorption, polluted water

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Authors: Makhlouf Mourad, Messabih Sidi Mohamed, Bouchher Omar, Houali Farida, Benrachedi Khaled

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Mesoporous materials are very commonly used as adsorbent materials for removing phenolic compounds. However, the adsorption mechanism of these compounds is still poorly controlled. However, understanding the interactions mesoporous materials/adsorbed molecules is very important in order to optimize the processes of liquid phase adsorption. The difficulty of synthesis is to keep an orderly and cubic pore structure and achieve a homogeneous surface modification. The grafting of Si(CH₃)₃ was chosen, to transform hydrophilic surfaces hydrophobic surfaces. The aim of this work is to study the kinetics and thermodynamics of two volatile organic compounds VOC phenol (PhOH) and P hydroxy benzoic acid (4AHB) on a mesoporous material of type MCM-48 grafted with an organosilane of the Trimethylchlorosilane (TMCS) type, the material thus grafted or functionalized (hereinafter referred to as MCM-48-G). In a first step, the kinetic and thermodynamic study of the adsorption isotherms of each of the VOCs in mono-solution was carried out. In a second step, a similar study was carried out on a mixture of these two compounds. Kinetic models (pseudo-first order, pseudo-second order) were used to determine kinetic adsorption parameters. The thermodynamic parameters of the adsorption isotherms were determined by the adsorption models (Langmuir, Freundlich). The comparative study of adsorption of PhOH and 4AHB proved that MCM-48-G had a high adsorption capacity for PhOH and 4AHB; this may be related to the hydrophobicity created by the organic function of TMCS in MCM-48-G. The adsorption results for the two compounds using the Freundlich and Langmuir models show that the adsorption of 4AHB was higher than PhOH. The values ​​obtained by the adsorption thermodynamics show that the adsorption interactions for our sample with the phenol and 4AHB are of a physical nature. The adsorption of our VOCs on the MCM-48 (G) is a spontaneous and exothermic process.

Keywords: adsorption, kinetics, isotherm, mesoporous materials, Phenol, P-hydroxy benzoique acid

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Authors: Sergei Zhevnenko

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Сontinuous layer of tantalum boride is formed on the surface as a result of reactive wetting of oxidized tantalum by copper melt with boron at a temperatures above 1150 °C. An increase in the wetting temperature above 1400 °C leads to a change in the formation mechanism of tantalum borides, they are formed in the nanosized flakes. In the presented work, we studied the process of copper-based in-situ composite formation, strengthened by the particles of tantalum borides. We investigated the structure of the formed particles, the conditions, and the kinetics of their formation. Dissolving boride particles do not have time to mix uniformly in the melt upon sufficiently rapid cooling and form a macrostructure, partly repeating the shape of the metallic tantalum. This allows to set different gradient structures in the copper alloy. Such macrostructures have been obtained. Boride particles and microstructures were studied by scanning and transmission electron microscopy, and regions with particles were investigated by nanoindentation. In this work, we also measured the kinetics of impregnation of porous tantalum with copper-boron melt and studied the structures of the composite, in which the melt filling the interpore space is saturated with boride particles.

Keywords: copper, tantalum borides, in-situ composites, wetting, imbibition

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Authors: Jihane Saad, Thomas Lendormi, Caroline Le Marechal, Anne-marie Pourcher, Céline Druilhe, Jean-louis Lanoiselle

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Agricultural anaerobic digestion consists in the conversion of animal slurry and manure into biogas and digestate. They need, however, to be treated at 70 ºC during 60 min before anaerobic digestion according to the European regulation (EC n°1069/2009 & EU n°142/2011). The impact of such heat treatment on the outcome of bacteria has been poorly studied up to now. Moreover, a recent study¹ has shown that enterococci and clostridia are still detected despite the application of such thermal treatment, questioning the relevance of this approach for the hygienisation of digestate. The aim of this study is to establish the heat inactivation kinetics of two species of enterococci (Enterococcus faecalis and Enterococcus faecium) and two species of clostridia (Clostridioides difficile and Clostridium novyi as a non-toxic model for Clostridium botulinum of group III). A pure culture of each strain was prepared in a specific sterile medium at concentration of 10⁴ – 10⁷ MPN / mL (Most Probable number), depending on the bacterial species. Bacterial suspensions were then filled in sterilized capillary tubes and placed in a water or oil bath at desired temperature for a specific period of time. Each bacterial suspension was enumerated using a MPN approach, and tests were repeated three times for each temperature/time couple. The inactivation kinetics of the four indicator bacteria is described using the Weibull model and the classical Bigelow model of first-order kinetics. The Weibull model takes biological variation, with respect to thermal inactivation, into account and is basically a statistical model of distribution of inactivation times as the classical first-order approach is a special case of the Weibull model. The heat treatment at 70 ºC / 60 min contributes to a reduction greater than 5 log10 for E. faecium and E. faecalis. However, it results only in a reduction of about 0.7 log10 for C. difficile and an increase of 0.5 log10 for C. novyi. Application of treatments at higher temperatures is required to reach a reduction greater or equal to 3 log10 for C. novyi (such as 30 min / 100 ºC, 13 min / 105 ºC, 3 min / 110 ºC, and 1 min / 115 ºC), raising the question of the relevance of the application of heat treatment at 70 ºC / 60 min for these spore-forming bacteria. To conclude, the heat treatment (70 ºC / 60 min) defined by the European regulation is sufficient to inactivate non-sporulating bacteria. Higher temperatures (> 100 ºC) are required as far as spore-forming bacteria concerns to reach a 3 log10 reduction (sporicidal activity).

Keywords: heat treatment, enterococci, clostridia, inactivation kinetics

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Authors: Zelal Polat, Şebnem Harsa, Semra Ülkü

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Lactic acid exists in nature optically in two forms, L(+), D(-)-lactic acid, and has been used in food, leather, textile, pharmaceutical and cosmetic industries. Moreover, L(+)-lactic acid constitutes the raw material for the production of poly-L-lactic acid which is used in biomedical applications. Microbially produced lactic acid was aimed to be recovered from the fermentation media efficiently and economically. Among the various downstream operations, ion exchange chromatography is highly selective and yields a low cost product recovery within a short period of time. In this project, Lactobacillus casei NRRL B-441 was used for the production of L(+)-lactic acid from whey by fermentation at pH 5.5 and 37°C that took 12 hours. The product concentration was 50 g/l with 100% L(+)-lactic acid content. Next, the suitable resin was selected due to its high sorption capacity with rapid equilibrium behavior. Dowex marathon WBA, weakly basic anion exchanger in OH form reached the equilibrium in 15 minutes. The batch adsorption experiments were done approximately at pH 7.0 and 30°C and sampling was continued for 20 hours. Furthermore, the effect of temperature and pH was investigated and their influence was found to be unimportant. All the adsorption/desorption experiments were applied to both model lactic acid and biomass free fermentation broth. The ion exchange equilibria of lactic acid and L(+)-lactic acid in fermentation broth on Dowex marathon WBA was explained by Langmuir isotherm. The maximum exchange capacity (qm) for model lactic acid was 0.25 g La/g wet resin and for fermentation broth 0.04 g La/g wet resin. The equilibrium loading and exchange efficiency of L(+)-lactic acid in fermentation broth were reduced as a result of competition by other ionic species. The competing ions inhibit the binding of L(+)-lactic acid to the free sites of ion exchanger. Moreover, column operations were applied to recover adsorbed lactic acid from the ion exchanger. 2.0 M HCl was the suitable eluting agent to recover the bound L(+)-lactic acid with a flowrate of 1 ml/min at ambient temperature. About 95% of bound L(+)-lactic acid was recovered from Dowex marathon WBA. The equilibrium was reached within 15 minutes. The aim of this project was to investigate the purification of L(+)-lactic acid with ion exchange method from fermentation broth. The additional goals were to investigate the end product purity, to obtain new data on the adsorption/desorption behaviours of lactic acid and applicability of the system in industrial usage.

Keywords: fermentation, ion exchange, lactic acid, purification, whey

Procedia PDF Downloads 478

Authors: A. T. Siacara, A. T. Beck, M. M. Futai

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This paper shows how accurately and efficiently reliability analyses of geotechnical installations can be performed by directly coupling geotechnical software with a reliability solver. An earth slope is used as the study object. The limit equilibrium method of Morgenstern-Price is used to calculate factors of safety and find the critical slip surface. The deterministic software package Seep/W and Slope/W is coupled with the StRAnD reliability software. Reliability indexes of critical probabilistic surfaces are evaluated by the first-order reliability methods (FORM). By means of sensitivity analysis, the effective cohesion (c') is found to be the most relevant uncertain geotechnical parameter for slope equilibrium. The slope was tested using different geometries, taking into account unsaturated soil properties. Finally, a critical slip surface, identified in terms of minimum factor of safety, is shown here not to be the critical surface in terms of reliability index.

Keywords: slope, unsaturated, reliability, safety, seepage

Procedia PDF Downloads 114

Authors: C. Mekala, Indumathi M. Nambi

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Nitrogen pollution in groundwater arising from wastewater and fertilizer application through vadose zone is a major problem and it causes a prime risk to groundwater based drinking water supplies. Nitrogenous compounds namely ammonium, nitrate and nitrite fate and transport in soil subsurface were studied experimentally. The major process like sorption, leaching, biotransformation involving microbial growth kinetics, and biological clogging due to biomass growth were assessed and modeled with advection-dispersion reaction equations for ammonium, nitrate and acetate in a saturated, heterogeneous soil medium. The transport process was coupled with freundlich sorption and monod inhibition kinetics for immobile bacteria and permeability reduction due to biomass growth will be verified and validated with the numerical model. This proposed mathematical model will be very helpful in the development of a management model for a sustainable and safe wastewater reuse strategies such as irrigation and groundwater recharge.

Keywords: nitrogen species transport, transformation, biological clogging, biokinetic parameters, contaminant transport model, saturated soil

Procedia PDF Downloads 371

Authors: F. R. M. Nascimento, E. E. S. Lora, J. C. E. Palácio

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A mathematical model to investigate the performance of a two stage fixed bed downdraft gasifier operating with air, steam and oxygen mixtures as the gasifying fluid has been developed. The various conditions of mixtures for a double stage fluid entry, have been performed. The model has been validated through a series of experimental tests performed by NEST – The Excellence Group in Thermal and Distributed Generation of the Federal University of Itajubá. Influence of mixtures are analyzed through the Steam to Biomass (SB), Equivalence Ratio (ER) and the Oxygen Concentration (OP) parameters in order to predict the best operating conditions to obtain adequate output gas quality, once is a key parameter for subsequent gas processing in the synthesis of biofuels, heat and electricity generation. Results show that there is an optimal combination in the steam and oxygen content of the gasifying fluid which allows the user find the best conditions to design and operate the equipment according to the desired application.

Keywords: air, equilibrium, downdraft, fixed bed gasification, mathematical modeling, mixtures, oxygen steam

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Authors: Niharika Keot, Manabendra Sarma

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

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

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Authors: Sameena Malik, Ghosh Prakash, Sandeep Mudliar, Vishal Waindeskar, Atul Vaidya

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In this study, the biodegradability enhancement along with COD color and toxicity removal of pharmaceutical effluent by O₃, O₃/Fe²⁺, O₃/nZVI processes has been evaluated. The nZVI particles were synthesized and characterized by XRD and SEM analysis. Kinetic model was reasonably developed to select the ozone doses to be applied based on the ozonation kinetic and mass transfer coefficient values. Nano catalytic ozonation process (O₃/nZVI) effectively enhanced the biodegradability (BI=BOD₅/COD) of pharmaceutical effluent up to 0.63 from 0.18 of control with a COD, color and toxicity removal of 62.3%, 93%, and 75% respectively compared to O₃, O₃/Fe²⁺ pretreatment processes. From the GC-MS analysis, 8 foremost organic compounds were predominantly detected in the pharmaceutical effluent. The disappearance of the corresponding GC-MS spectral peaks during catalyzed ozonation process indicated the degradation of the effluent. The changes in the FTIR spectra confirms the transformation/destruction of the organic compounds present in the effluent to new compounds. Subsequent aerobic biodegradation of pretreated effluent resulted in biodegradation rate enhancement by 5.31, 2.97, and 1.22 times for O₃, O₃/Fe²⁺ and O₃/nZVI processes respectively.

Keywords: iron nanoparticles, pharmaceutical effluent, ozonation, kinetics, mass transfer

Procedia PDF Downloads 243

Authors: Melike Sultan Karasu Asnaz, Ayse Ozdogan Dolcek

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Crop drying, which aims to reduce the moisture content to a certain level, is a method used to extend the shelf life and prevent it from spoiling. One of the oldest food preservation techniques is open sunor shade drying. Even though this technique is the most affordable of all drying methods, there are some drawbacks such as contamination by insects, environmental pollution, windborne dust, and direct expose to weather conditions such as wind, rain, hail. However, solar dryers that provide a hygienic and controllable environment to preserve food and extend its shelf life have been developed and used to dry agricultural products. Thus, foods can be dried quickly without being affected by weather variables, and quality products can be obtained. This research is mainly devoted to investigating the modelling of drying kinetics of cantaloupe in a forced convection solar dryer. Mathematical models for the drying process should be defined to simulate the drying behavior of the foodstuff, which will greatly contribute to the development of solar dryer designs. Thus, drying experiments were conducted and replicated five times, and various data such as temperature, relative humidity, solar irradiation, drying air speed, and weight were instantly monitored and recorded. Moisture content of sliced and pretreated cantaloupe were converted into moisture ratio and then fitted against drying time for constructing drying curves. Then, 10 quasi-theoretical and empirical drying models were applied to find the best drying curve equation according to the Levenberg-Marquardt nonlinear optimization method. The best fitted mathematical drying model was selected according to the highest coefficient of determination (R²), and the mean square of the deviations (χ^²) and root mean square error (RMSE) criterial. The best fitted model was utilized to simulate a thin layer solar drying of cantaloupe, and the simulation results were compared with the experimental data for validation purposes.

Keywords: solar dryer, mathematical modelling, drying kinetics, cantaloupe drying

Procedia PDF Downloads 87

Authors: Madhuresh Dwivedi, Navneet Singh Deora, Aastha Deswal, H. N. Mishra

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FT-NIR spectroscopy and electronic nose was used to study the kinetics of dough proofing. Spectroscopy was conducted with an optic probe in the diffuse reflectance mode. The dough leavening was carried out at different temperatures (25 and 35°C) and constant RH (80%). Spectra were collected in the range of wave numbers from 12,000 to 4,000 cm-1 directly on the samples, every 5 min during proofing, up to 2 hours. NIR spectra were corrected for scatter effect and second order derivatization was done to transform the spectra. Principal component analysis (PCA) was applied for the leavening process and process kinetics was calculated. PCA was performed on data set and loadings were calculated. For leavening, four absorption zones (8,950-8,850, 7,200-6,800, 5,250-5,150 and 4,700-4,250 cm-1) were involved in describing the process. Simultaneously electronic nose was also used for understanding the development of odour compounds during fermentation. The electronic nose was able to differential the sample on the basis of aroma generation at different time during fermentation. In order to rapidly differentiate samples based on odor, a Principal component analysis is performed and successfully demonstrated in this study. The result suggests that electronic nose and FT-NIR spectroscopy can be utilized for the online quality control of the fermentation process during leavening of bread dough.

Keywords: FT-NIR, dough, e-nose, proofing, principal component analysis

Procedia PDF Downloads 361