Search results for: equilibrium and kinetics

Authors: Jacob Schwartz, Maxim Durach, Aniruddha Mitra, Abbas Rashidi, Glen Sage, Atin Adhikari

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NIOSH (National Institute for Occupational Safety and Health) approved N95 respirators are commonly used by workers in construction sites where there is a large amount of dust being produced from sawing, grinding, blasting, welding, etc., both electrostatically charged and not. A significant portion of airborne particles in construction sites could be nanoparticles created beside coarse particles. The penetration of the particles through the masks may differ depending on the size and charge of the individual particle. In field experiments relevant to this current study, we found that nanoparticles of medium size ranges are penetrating more frequently than nanoparticles of smaller and larger sizes. For example, penetration percentages of nanoparticles of 11.5 – 27.4 nm into a sealed N95 respirator on a manikin head ranged from 0.59 to 6.59%, whereas nanoparticles of 36.5 – 86.6 nm ranged from 7.34 to 16.04%. The possible causes behind this increased penetration of mid-size nanoparticles through mask filters are not yet explored. The objective of this study is to identify causes behind this unusual behavior of mid-size nanoparticles. We have considered such physical factors as Boltzmann distribution of the particles in thermal equilibrium with the air, kinetic energy of the particles at impact on the mask, Stoke’s drag force, and electrostatic forces in the mask stopping the particles. When the particles collide with the mask, only the particles that have enough kinetic energy to overcome the energy loss due to the electrostatic forces and the Stokes’ drag in the mask can pass through the mask. To understand this process, the following assumptions were made: (1) the effect of Stoke’s drag depends on the particles’ velocity at entry into the mask; (2) the electrostatic force is proportional to the charge on the particles, which in turn is proportional to the surface area of the particles; (3) the general dependence on electrostatic charge and thickness means that for stronger electrostatic resistance in the masks and thicker the masks’ fiber layers the penetration of particles is reduced, which is a sensible conclusion. In sampling situations where one mask was soaked in alcohol eliminating electrostatic interaction the penetration was much larger in the mid-range than the same mask with electrostatic interaction. The smaller nanoparticles showed almost zero penetration most likely because of the small kinetic energy, while the larger sized nanoparticles showed almost negligible penetration most likely due to the interaction of the particle with its own drag force. If there is no electrostatic force the fraction for larger particles grows. But if the electrostatic force is added the fraction for larger particles goes down, so diminished penetration for larger particles should be due to increased electrostatic repulsion, may be due to increased surface area and therefore larger charge on average. We have also explored the effect of ambient temperature on nanoparticle penetrations and determined that the dependence of the penetration of particles on the temperature is weak in the range of temperatures in the measurements 37-42°C, since the factor changes in the range from 3.17 10-3K-1 to 3.22 10-3K-1.

Keywords: respiratory protection, industrial hygiene, aerosol, electrostatic force

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Authors: Edgar Santoyo, Daniel Perez-Zarate, Agustin Acevedo, Lorena Diaz-Gonzalez, Mirna Guevara

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Four new gas geothermometers have been derived from a multivariate geo chemometric analysis of a geothermal fluid chemistry database, two of which use the natural logarithm of CO₂ and H2S concentrations (mmol/mol), respectively, and the other two use the natural logarithm of the H₂S/H₂ and CO₂/H₂ ratios. As a strict compilation criterion, the database was created with gas-phase composition of fluids and bottomhole temperatures (BHTM) measured in producing wells. The calibration of the geothermometers was based on the geochemical relationship existing between the gas-phase composition of well discharges and the equilibrium temperatures measured at bottomhole conditions. Multivariate statistical analysis together with the use of artificial neural networks (ANN) was successfully applied for correlating the gas-phase compositions and the BHTM. The predicted or simulated bottomhole temperatures (BHTANN), defined as output neurons or simulation targets, were statistically compared with measured temperatures (BHTM). The coefficients of the new geothermometers were obtained from an optimized self-adjusting training algorithm applied to approximately 2,080 ANN architectures with 15,000 simulation iterations each one. The self-adjusting training algorithm used the well-known Levenberg-Marquardt model, which was used to calculate: (i) the number of neurons of the hidden layer; (ii) the training factor and the training patterns of the ANN; (iii) the linear correlation coefficient, R; (iv) the synaptic weighting coefficients; and (v) the statistical parameter, Root Mean Squared Error (RMSE) to evaluate the prediction performance between the BHTM and the simulated BHTANN. The prediction performance of the new gas geothermometers together with those predictions inferred from sixteen well-known gas geothermometers (previously developed) was statistically evaluated by using an external database for avoiding a bias problem. Statistical evaluation was performed through the analysis of the lowest RMSE values computed among the predictions of all the gas geothermometers. The new gas geothermometers developed in this work have been successfully used for predicting subsurface temperatures in high-temperature geothermal systems of Mexico (e.g., Los Azufres, Mich., Los Humeros, Pue., and Cerro Prieto, B.C.) as well as in a blind geothermal system (known as Acoculco, Puebla). The last results of the gas geothermometers (inferred from gas-phase compositions of soil-gas bubble emissions) compare well with the temperature measured in two wells of the blind geothermal system of Acoculco, Puebla (México). Details of this new development are outlined in the present research work. Acknowledgements: The authors acknowledge the funding received from CeMIE-Geo P09 project (SENER-CONACyT).

Keywords: artificial intelligence, gas geochemistry, geochemometrics, geothermal energy

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Authors: Shabnam Najafi, Metin Turkay

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Network design problem (NDP) is used to determine the set of optimal values for certain pre-specified decision variables such as capacity expansion of nodes and links by optimizing various system performance measures including safety, congestion, and accessibility. The designed transportation network should improve objective functions defined for the system by considering the route choice behaviors of network users at the same time. The NDP studies mostly investigated the random demand and route selection constraints separately due to computational challenges. In this work, we consider both random demand and route selection constraints simultaneously. This work presents a nonlinear stochastic model for land use and road network design problem to address the development of different functional zones in urban areas by considering both cost function and air pollution. This model minimizes cost function and air pollution simultaneously with random demand and stochastic route selection constraint that aims to optimize network performance via road capacity expansion. The Bureau of Public Roads (BPR) link impedance function is used to determine the travel time function in each link. We consider a city with origin and destination nodes which can be residential or employment or both. There are set of existing paths between origin-destination (O-D) pairs. Case of increasing employed population is analyzed to determine amount of roads and origin zones simultaneously. Minimizing travel and expansion cost of routes and origin zones in one side and minimizing CO emission in the other side is considered in this analysis at the same time. In this work demand between O-D pairs is random and also the network flow pattern is subject to stochastic user equilibrium, specifically logit route choice model. Considering both demand and route choice, random is more applicable to design urban network programs. Epsilon-constraint is one of the methods to solve both linear and nonlinear multi-objective problems. In this work epsilon-constraint method is used to solve the problem. The problem was solved by keeping first objective (cost function) as the objective function of the problem and second objective as a constraint that should be less than an epsilon, where epsilon is an upper bound of the emission function. The value of epsilon should change from the worst to the best value of the emission function to generate the family of solutions representing Pareto set. A numerical example with 2 origin zones and 2 destination zones and 7 links is solved by GAMS and the set of Pareto points is obtained. There are 15 efficient solutions. According to these solutions as cost function value increases, emission function value decreases and vice versa.

Keywords: epsilon-constraint, multi-objective, network design, stochastic

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Authors: S. R. Dehghani, Y. S. Muzychka, G. F. Naterer

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The ice accretion of salt water on cold substrates creates brine-spongy ice. This type of ice is a mixture of pure ice and liquid brine. A real case of creation of this type of ice is superstructure icing which occurs on marine vessels and offshore structures in cold and harsh conditions. Transient heat transfer through this medium causes phase changes between brine pockets and pure ice. Salt rejection during the process of transient heat conduction increases the salinity of brine pockets to reach a local equilibrium state. In this process the only effect of passing heat through the medium is not changing the sensible heat of the ice and brine pockets; latent heat plays an important role and affects the mechanism of heat transfer. In this study, a new analytical model for evaluating heat transfer through brine-spongy ice is suggested. This model considers heat transfer and partial solidification and melting together. Properties of brine-spongy ice are obtained using properties of liquid brine and pure ice. A numerical solution using Method of Lines discretizes the medium to reach a set of ordinary differential equations. Boundary conditions are chosen using one of the applicable cases of this type of ice; one side is considered as a thermally isolated surface, and the other side is assumed to be suddenly affected by a constant temperature boundary. All cases are evaluated in temperatures between -20 C and the freezing point of brine-spongy ice. Solutions are conducted using different salinities from 5 to 60 ppt. Time steps and space intervals are chosen properly to maintain the most stable and fast solution. Variation of temperature, volume fraction of brine and brine salinity versus time are the most important outputs of this study. Results show that transient heat conduction through brine-spongy ice can create a various range of salinity of brine pockets from the initial salinity to that of 180 ppt. The rate of variation of temperature is found to be slower for high salinity cases. The maximum rate of heat transfer occurs at the start of the simulation. This rate decreases as time passes. Brine pockets are smaller at portions closer to the colder side than that of the warmer side. A the start of the solution, the numerical solution tends to increase instabilities. This is because of sharp variation of temperature at the start of the process. Changing the intervals improves the unstable situation. The analytical model using a numerical scheme is capable of predicting thermal behavior of brine spongy ice. This model and numerical solutions are important for modeling the process of freezing of salt water and ice accretion on cold structures.

Keywords: method of lines, brine-spongy ice, heat conduction, salt water

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Authors: Majid Farsadrouh Rashti, Alireza Mohammadinejad, Amir Shafiee Kisomi

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Lead (Pb²⁺), a cation, is a prime constituent of the majority of the industrial effluents such as mining, smelting and coal combustion, Pb-based painting and Pb containing pipes in water supply systems, paper and pulp refineries, printing, paints and pigments, explosive manufacturing, storage batteries, alloy and steel industries. The maximum permissible limit of lead in the water used for drinking and domesticating purpose is 0.01 mg/L as advised by Bureau of Indian Standards, BIS. This becomes the acceptable 'safe' level of lead(II) ions in water beyond which, the water becomes unfit for human use and consumption, and is potential enough to lead health problems and epidemics leading to kidney failure, neuronal disorders, and reproductive infertility. Superabsorbent hydrogels are loosely crosslinked hydrophilic polymers that in contact with aqueous solution can easily water and swell to several times to their initial volume without dissolving in aqueous medium. Superabsorbents are kind of hydrogels capable to swell and absorb a large amount of water in their three-dimensional networks. While the shapes of hydrogels do not change extensively during swelling, because of tremendously swelling capacity of superabsorbent, their shape will broadly change.Because of their superb response to changing environmental conditions including temperature pH, and solvent composition, superabsorbents have been attracting in numerous industrial applications. For instance, water retention property and subsequently. Natural-based superabsorbent hydrogels have attracted much attention in medical pharmaceutical, baby diapers, agriculture, and horticulture because of their non-toxicity, biocompatibility, and biodegradability. Novel superabsorbent hydrogel nanocomposites were prepared by graft copolymerization of acrylamide and itaconic acid in the presence of nanoclay (laponite), using methylene bisacrylamide (MBA) and potassium persulfate, former as a crosslinking agent and the second as an initiator. The superabsorbent hydrogel nanocomposites structure was characterized by FTIR spectroscopy, SEM and TGA Spectroscopy adsorption of metal ions on poly (AAm-co-IA). The equilibrium swelling values of copolymer was determined by gravimetric method. During the adsorption of metal ions on polymer, residual metal ion concentration in the solution and the solution pH were measured. The effects of the clay content of the hydrogel on its metal ions uptake behavior were studied. The NC hydrogels may be considered as a good candidate for environmental applications to retain more water and to remove heavy metals.

Keywords: adsorption, hydrogel, nanocomposite, super adsorbent

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Authors: Michel Pons, Anthony Delahaye, Laurence Fournaison

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Secondary refrigeration consists of splitting large-size direct-cooling units into volume-limited primary cooling units complemented by secondary loops for transporting and distributing cold. Such a design reduces the refrigerant leaks, which represents a source of greenhouse gases emitted into the atmosphere. However, inserting the secondary circuit between the primary unit and the ‘users’ heat exchangers (UHX) increases the energy consumption of the whole process, which induces an indirect emission of greenhouse gases. It is thus important to check whether that efficiency loss is sufficiently limited for the change to be globally beneficial to the environment. Among the likely secondary fluids, phase change slurries offer several advantages: they transport latent heat, they stabilize the heat exchange temperature, and the formerly evaporators still can be used as UHX. The temperature level can also be adapted to the desired cooling application. Herein, the slurry {ice in mono-propylene-glycol solution} (melting temperature Tₘ of 6°C) is considered for food preservation, and the slurry {mixed hydrate of CO₂ + tetra-n-butyl-phosphonium-bromide in aqueous solution of this salt + CO₂} (melting temperature Tₘ of 13°C) is considered for air conditioning. For the sake of thermodynamic consistency, the analysis encompasses the whole process, primary cooling unit plus secondary slurry loop, and the various properties of the slurries, including their non-Newtonian viscosity. The design of the whole process is optimized according to the properties of the chosen slurry and under explicit constraints. As a first constraint, all the units must deliver the same cooling power to the user. The other constraints concern the heat exchanges areas, which are prescribed, and the flow conditions, which prevent deposition of the solid particles transported in the slurry, and their agglomeration. Minimization of the total energy consumption leads to the optimal design. In addition, the results are analyzed in terms of exergy losses, which allows highlighting the couplings between the primary unit and the secondary loop. One important difference between the ice-slurry and the mixed-hydrate one is the presence of gaseous carbon dioxide in the latter case. When the mixed-hydrate crystals melt in the UHX, CO₂ vapor is generated at a rate that depends on the phase change kinetics. The flow in the UHX, and its heat and mass transfer properties are significantly modified. This effect has never been investigated before. Lastly, inserting the secondary loop between the primary unit and the users increases the temperature difference between the refrigerated space and the evaporator. This results in a loss of global energy efficiency, and therefore in an increased energy consumption. The analysis shows that this loss of efficiency is not critical in the first case (Tₘ = 6°C), while the second case leads to more ambiguous results, partially because of the higher melting temperature.The consequences in terms of greenhouse gases emissions are also analyzed.

Keywords: exergy, hydrates, optimization, phase change material, thermodynamics

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Authors: Chetna Dhand, Venkatesh Mayandi, Silvia Marrero Diaz, Roger W. Beuerman, Seeram Ramakrishna, Rajamani Lakshminarayanan

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Sturdy Insect Cuticle Sclerotization, Incredible Substrate independent Mussel’s bioadhesion, Tanning of Leather are some of catechol(amine)s mediated natural processes. Chemical contemplation spots toward a mechanism instigated with the formation of the quinone moieties from the respective catechol(amine)s, via oxidation, followed by the nucleophilic addition of the amino acids/proteins/peptides to this quinone leads to the development of highly strong, cross-linked and water-resistant proteinacious structures. Inspired with this remarkable catechol(amine)s chemistry towards amino acids/proteins/peptides, we attempted to design highly stable and water-resistant antifungal wound dressing mats with exceptional durability using collagen (protein), dopamine (catecholamine) and antifungal drugs (Amphotericin B and Caspofungin) as the key materials. Electrospinning technique has been used to fabricate desired nanofibrous mat including Collagen (COLL), COLL/Dopamine (COLL/DP) and calcium incorporated COLL/DP (COLL-DP-Ca2+). The prepared protein-based scaffolds have been studied for their microscopic investigations (SEM, TEM, and AFM), structural analysis (FT-IR), mechanical properties, water wettability characteristics and aqueous stability. Biocompatibility of these scaffolds has been analyzed for dermal fibroblast cells using MTS assay, Cell TrackerTM Green CMFDA and confocal imaging. Being the winner sample, COLL-DP-Ca2+ scaffold has been selected for incorporating two antifungal drugs namely Caspofungin (Peptide based) and Amphotericin B (Non-Peptide based). Antifungal efficiency of the designed mats has been evaluated for eight diverse fungal strains employing different microbial assays including disc diffusion, cell-viability assay, time kill kinetics etc. To confirm the durability of these mats, in term of their antifungal activity, drug leaching studies has been performed and monitored using disc diffusion assay each day. Ex-vivo fungal infection model has also been developed and utilized to validate the antifungal efficacy of the designed wound dressings. Results clearly reveal dopamine mediated crosslinking within COLL-antifungal scaffolds that leads to the generation of highly stable, mechanical tough, biocompatible wound dressings having the zone of inhabitation of ≥ 2 cm for almost all the investigated fungal strains. Leaching studies and Ex-vivo model has confirmed the durability of these wound dressing for more than 3 weeks and certified their suitability for commercialization. A model has also been proposed to enlighten the chemical mechanism involved for the development of these antifungal wound dressings with exceptional robustness.

Keywords: catecholamine chemistry, electrospinning technique, antifungals, wound dressings, collagen

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Authors: Belcher Fulele, W. A. A. Ddamba

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Study of solvent systems contributes to the understanding of intermolecular interactions that occur in binary mixtures. These interactions involves among others strong dipole-dipole interactions and weak van de Waals interactions which are of significant application in pharmaceuticals, solvent extractions, design of reactors and solvent handling and storage processes. Binary mixtures of solvents can thus be used as a model to interpret thermodynamic behavior that occur in a real solution mixture. Densities of pure DFM, n-alkanes (n-pentane, n-hexane, n-heptane and n-octane) and amides (N-methylformamide, N-ethylformamide, N,N-dimethylformamide and N,N-dimethylacetamide) as well as their [DFM + ((C5-C8) n-alkane or amide)] binary mixtures over the entire composition range, have been reported at temperature 293.15, 298.15 and 303.15 K and atmospheric pressure. These data has been used to derive the thermodynamic properties: the excess molar volume of solution, apparent molar volumes, excess partial molar volumes, limiting excess partial molar volumes, limiting partial molar volumes of each component of a binary mixture. The results are discussed in terms of possible intermolecular interactions and structural effects that occur in the binary mixtures. The variation of excess molar volume with DFM composition for the [DFM + (C5-C7) n-alkane] binary mixture exhibit a sigmoidal behavior while for the [DFM + n-octane] binary system, positive deviation of excess molar volume function was observed over the entire composition range. For each of the [DFM + (C5-C8) n-alkane] binary mixture, the excess molar volume exhibited a fall with increase in temperature. The excess molar volume for each of [DFM + (NMF or NEF or DMF or DMA)] binary system was negative over the entire DFM composition at each of the three temperatures investigated. The negative deviations in excess molar volume values follow the order: DMA > DMF > NEF > NMF. Increase in temperature has a greater effect on component self-association than it has on complex formation between molecules of components in [DFM + (NMF or NEF or DMF or DMA)] binary mixture which shifts complex formation equilibrium towards complex to give a drop in excess molar volume with increase in temperature. The Prigogine-Flory-Patterson model has been applied at 298.15 K and reveals that the free volume is the most important contributing term to the excess experimental molar volume data for [DFM + (n-pentane or n-octane)] binary system. For [DFM + (NMF or DMF or DMA)] binary mixture, the interactional term and characteristic pressure term contributions are the most important contributing terms in describing the sign of experimental excess molar volume. The mixture systems contributed to the understanding of interactions of polar solvents with proteins (amides) with non-polar solvents (alkanes) in biological systems.

Keywords: alkanes, amides, excess thermodynamic parameters, Prigogine-Flory-Patterson model

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Authors: Laura Alvarez-Alonso, Francisco Garcia-Carro, Jorge Loredo

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Population growth and industrial development imply an increase in the energy demands and the problems caused by emissions of greenhouse effect gases, which has inspired the search for clean sources of energy. Hydrogen (H₂) is expected to play a key role in the world’s energy future by replacing fossil fuels. The properties of H₂ make it a green fuel that does not generate pollutants and supplies sufficient energy for power generation, transportation, and other applications. Supercritical Water Gasification (SCWG) represents an attractive alternative for the recovery of energy from wastes. SCWG allows conversion of a wide range of raw materials into a fuel gas with a high content of hydrogen and light hydrocarbons through their treatment at conditions higher than those that define the critical point of water (temperature of 374°C and pressure of 221 bar). Methane used as a transport fuel is another important gasification product. The number of different uses of gas and energy forms that can be produced depending on the kind of material gasified and type of technology used to process it, shows the flexibility of SCWG. This feature allows it to be integrated with several industrial processes, as well as power generation systems or waste-to-energy production systems. The final aim of this work is to study which conditions and equipment are the most efficient and advantageous to explore the possibilities to obtain streams rich in H₂ from oily wastes, which represent a major problem both for the environment and human health throughout the world. In this paper, the relative complexity of technology needed for feasible gasification process cycles is discussed with particular reference to the different feedstocks that can be used as raw material, different reactors, and energy recovery systems. For this purpose, a review of the current status of SCWG technologies has been carried out, by means of different classifications based on key features as the feed treated or the type of reactor and other apparatus. This analysis allows to improve the technology efficiency through the study of model calculations and its comparison with experimental data, the establishment of kinetics for chemical reactions, the analysis of how the main reaction parameters affect the yield and composition of products, or the determination of the most common problems and risks that can occur. The results of this work show that SCWG is a promising method for the production of both hydrogen and methane. The most significant choices of design are the reactor type and process cycle, which can be conveniently adopted according to waste characteristics. Regarding the future of the technology, the design of SCWG plants is still to be optimized to include energy recovery systems in order to reduce costs of equipment and operation derived from the high temperature and pressure conditions that are necessary to convert water to the SC state, as well as to find solutions to remove corrosion and clogging of components of the reactor.

Keywords: hydrogen production, organic wastes, supercritical water gasification, system integration, waste-to-energy

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Authors: Mohammed El Raey, Moustafa Osman Mohammed

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The spatial-ecological modeling is relating sustainable dispersions with social development. Sustainability with spatial-ecological model gives attention to urban environments in the design review management to comply with Earth’s System. Naturally exchange patterns of ecosystems have consistent and periodic cycles to preserve energy flows and materials in Earth’s System. The probabilistic risk assessment (PRA) technique is utilized to assess the safety of industrial complex. The other analytical approach is the Failure-Safe Mode and Effect Analysis (FMEA) for critical components. The plant safety parameters are identified for engineering topology as employed in assessment safety of industrial ecology. In particular, the most severe accidental release of hazardous gaseous is postulated, analyzed and assessment in industrial region. The IAEA- safety assessment procedure is used to account the duration and rate of discharge of liquid chlorine. The ecological model of plume dispersion width and concentration of chlorine gas in the downwind direction is determined using Gaussian Plume Model in urban and ruler areas and presented with SURFER®. The prediction of accident consequences is traced in risk contour concentration lines. The local greenhouse effect is predicted with relevant conclusions. The spatial-ecological model is also predicted the distribution schemes from the perspective of pollutants that considered multiple factors of multi-criteria analysis. The data extends input–output analysis to evaluate the spillover effect, and conducted Monte Carlo simulations and sensitivity analysis. Their unique structure is balanced within “equilibrium patterns”, such as the biosphere and collective a composite index of many distributed feedback flows. These dynamic structures are related to have their physical and chemical properties and enable a gradual and prolonged incremental pattern. While this spatial model structure argues from ecology, resource savings, static load design, financial and other pragmatic reasons, the outcomes are not decisive in artistic/ architectural perspective. The hypothesis is an attempt to unify analytic and analogical spatial structure for development urban environments using optimization software and applied as an example of integrated industrial structure where the process is based on engineering topology as optimization approach of systems ecology.

Keywords: spatial-ecological modeling, spatial structure orientation impact, composite structure, industrial ecology

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Authors: Gabriel Malgaresi, Sara Borazjani, Hadi Madani, Pavel Bedrikovetsky

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Suspension-Colloidal flow in porous media occurs in numerous engineering fields, such as industrial water treatment, the disposal of industrial wastes into aquifers with the propagation of contaminants and low salinity water injection into petroleum reservoirs. The main effects are particle mobilization and captured by the porous rock, which can cause pore plugging and permeability reduction which is known as formation damage. Various factors such as fluid salinity, pH, temperature, and rock properties affect particle detachment. Formation damage is unfavorable specifically near injection and production wells. One way to control formation damage is pre-treatment of the rock with nanoparticles. Adsorption of nanoparticles on fines and rock surfaces alters zeta-potential of the surfaces and enhances the attachment force between the rock and fine particles. The main objective of this study is to develop a two-stage mathematical model for (1) flow and adsorption of nanoparticles on the rock in the pre-treatment stage and (2) fines migration and permeability reduction during the water production after the pre-treatment. The model accounts for adsorption and desorption of nanoparticles, fines migration, and kinetics of particle capture. The system of equations allows for the exact solution. The non-self-similar wave-interaction problem was solved by the Method of Characteristics. The analytical model is new in two ways: First, it accounts for the specific boundary and initial condition describing the injection of nanoparticle and production from the pre-treated porous media; second, it contains the effect of nanoparticle sorption hysteresis. The derived analytical model contains explicit formulae for the concentration fronts along with pressure drop. The solution is used to determine the optimal injection concentration of nanoparticle to avoid formation damage. The mathematical model was validated via an innovative laboratory program. The laboratory study includes two sets of core-flood experiments: (1) production of water without nanoparticle pre-treatment; (2) pre-treatment of a similar core with nanoparticles followed by water production. Positively-charged Alumina nanoparticles with the average particle size of 100 nm were used for the rock pre-treatment. The core was saturated with the nanoparticles and then flushed with low salinity water; pressure drop across the core and the outlet fine concentration was monitored and used for model validation. The results of the analytical modeling showed a significant reduction in the fine outlet concentration and formation damage. This observation was in great agreement with the results of core-flood data. The exact solution accurately describes fines particle breakthroughs and evaluates the positive effect of nanoparticles in formation damage. We show that the adsorbed concentration of nanoparticle highly affects the permeability of the porous media. For the laboratory case presented, the reduction of permeability after 1 PVI production in the pre-treated scenario is 50% lower than the reference case. The main outcome of this study is to provide a validated mathematical model to evaluate the effect of nanoparticles on formation damage.

Keywords: nano-particles, formation damage, permeability, fines migration

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Authors: Kirsi Snellman, Johannes Gartner, , Katja Upadaya

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A transition towards a future where the economy serves society so that it evolves within the safe operating space of the planet calls for fundamental changes in the way managers think, feel and act, and make decisions that relate to social and environmental issues. Sustainable decision-making in organizations are often challenging tasks characterized by trade-offs between environmental, social and financial aspects, thus often bringing forth ethical concerns. Although there have been significant developments in incorporating uncertainty into environmental decision-making and measuring constructs and dimensions in ethical behavior in organizations, the majority of sustainable decision-making models are rationalist-based. Moreover, research in psychology indicates that one’s readiness to make a decision depends on the individual’s state of mind, the feasibility of the implied change, and the compatibility of strategies and tactics of implementation. Although very informative, most of this extant research is limited in the sense that it often directs attention towards the rational instead of the emotional. Hence, little is known about the role of emotions in sustainable decision making, especially in situations where decision-makers evaluate a variety of options and use their feelings as a source of information in tackling the uncertainty. To fill this lacuna, and to embrace the uncertainty and perceived risk involved in decisions that touch upon social and environmental aspects, it is important to add emotion to the evaluation when aiming to reach the one right and good ethical decision outcome. This analysis builds on recent findings in moral psychology that associate feelings and intuitions with ethical decisions and suggests that emotions can sensitize the manager to evaluate the rightness or wrongness of alternatives if ethical concerns are present in sustainable decision making. Capturing such sensitive evaluation as triggered by intuitions, we suggest that rational justification can be complemented by using emotions as a tool to tune in to what feels right in making sustainable decisions. This analysis integrates ethical decision-making theories with recent advancements in emotion theories. It determines the conditions under which emotions play a role in sustainability decisions by contributing to a personal equilibrium in which intuition and rationality are both activated and in accord. It complements the rationalist ethics view according to which nothing fogs the mind in decision making so thoroughly as emotion, and the concept of cheater’s high that links unethical behavior with positive affect. This analysis contributes to theory with a novel theoretical model that specifies when and why managers, who are more emotional, are, in fact, more likely to make ethical decisions than those managers who are more rational. It also proposes practical advice on how emotions can convert the manager’s preferences into choices that benefit both common good and one’s own good throughout the transition towards a more sustainable future.

Keywords: emotion, ethical decision making, intuition, sustainability

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Authors: Blaga Alexandra Cristina, Kloetzer Lenuta, Bompa Amalia Stela, Galaction Anca Irina, Cascaval Dan

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Vitamin B9 is an important member of vitamins B group, being a growth factor, important for making genetic material as DNA and RNA, red blood cells, for building muscle tissues, especially during periods of infancy, adolescence and pregnancy. Its production by biosynthesis is based on the high metabolic potential of mutant Bacillus subtilis, due to a superior biodisponibility compared to that obtained by chemical pathways. Pertraction, defined as the extraction and transport through liquid membranes consists in the transfer of a solute between two aqueous phases of different pH-values, phases that are separated by a solvent layer of various sizes. The pertraction efficiency and selectivity could be significantly enhanced by adding a carrier in the liquid membrane, such as organophosphoric compounds, long chain amines or crown-ethers etc., the separation process being called facilitated pertraction. The aim of the work is to determine the impact of the presence of two extractants/carriers in the bulk liquid membrane, i.e. di(2-ethylhexyl) phosphoric acid (D2EHPA) and lauryltrialkylmetilamine (Amberlite LA2) on the transport kinetics of vitamin B9. The experiments have been carried out using two pertraction equipments for a free liquid membrane or bulk liquid membrane. One pertraction cell consists on a U-shaped glass pipe (used for the dichloromethane membrane) and the second one is an H-shaped glass pipe (used for h-heptane), having 45 mm inner diameter of the total volume of 450 mL, the volume of each compartment being of 150 mL. The aqueous solutions are independently mixed by means of double blade stirrers with 6 mm diameter and 3 mm height, having the rotation speed of 500 rpm. In order to reach high diffusional rates through the solvent layer, the organic phase has been mixed with a similar stirrer, at a similar rotation speed (500 rpm). The area of mass transfer surface, both for extraction and for reextraction, was of 1.59x10-³ m2. The study on facilitated pertraction with the mixture of two carriers, namely D2EHPA and Amberlite LA-2, dissolved in two solvents with different polarities: n-heptane and dichloromethane, indicated the possibility to obtain the synergic effect. The synergism has been analyzed by considering the vitamin initial and final mass flows, as well as the permeability factors through liquid membrane. The synergic effect has been observed at low D2EHPA concentrations and high Amberlite LA-2 concentrations, being more important for the low-polar solvent (n-heptane). The results suggest that the mechanism of synergic pertraction consists on the reaction between the organophosphoric carrier and vitamin B9 at the interface between the feed and membrane phases, while the aminic carrier enhances the hydrophobicity of this compound by solvation. However, the formation of this complex reduced the reextraction rate and, consequently, affects the synergism related to the final mass flows and permeability factor. For describing the influences of carriers concentrations on the synergistic coefficients, some equations have been proposed by taking into account the vitamin mass flows or permeability factors, with an average deviations between 4.85% and 10.73%.

Keywords: pertraction, synergism, vitamin B9, Amberlite LA-2, di(2-ethylhexyl) phosphoric acid

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Authors: Ahmad S. Darwish, Tarek Lemaoui, Hanifa Taher, Inas M. AlNashef, Fawzi Banat

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This research reports a systematic top-down approach for designing neoteric hydrophobic solvents –particularly, deep eutectic solvents (DES) and ionic liquids (IL)– as furfural extractants from aqueous media for the application of sustainable biomass conversion. The first stage of the framework entailed screening 32 neoteric solvents to determine their efficacy against toluene as the application’s conventional benchmark for comparison. The selection criteria for the best solvents encompassed not only their efficiency in extracting furfural but also low viscosity and minimal toxicity levels. Additionally, for the DESs, their natural origins, availability, and biodegradability were also taken into account. From the screening pool, two neoteric solvents were selected: thymol:decanoic acid 1:1 (Thy:DecA) and trihexyltetradecyl phosphonium bis(trifluoromethylsulfonyl) imide [P₁₄,₆,₆,₆][NTf₂]. These solvents outperformed the toluene benchmark, achieving efficiencies of 94.1% and 97.1% respectively, compared to toluene’s 81.2%, while also possessing the desired properties. These solvents were then characterized thoroughly in terms of their physical properties, thermal properties, critical properties, and cross-contamination solubilities. The selected neoteric solvents were then extensively tested under various operating conditions, and an exceptional stable performance was exhibited, maintaining high efficiency across a broad range of temperatures (15–100 °C), pH levels (1–13), and furfural concentrations (0.1–2.0 wt%) with a remarkable equilibrium time of only 2 minutes, and most notably, demonstrated high efficiencies even at low solvent-to-feed ratios. The durability of the neoteric solvents was also validated to be stable over multiple extraction-regeneration cycles, with limited leachability to the aqueous phase (≈0.1%). Moreover, the extraction performance of the solvents was then modeled through machine learning, specifically multiple non-linear regression (MNLR) and artificial neural networks (ANN). The models demonstrated high accuracy, indicated by their low absolute average relative deviations with values of 2.74% and 2.28% for Thy:DecA and [P₁₄,₆,₆,₆][NTf₂], respectively, using MNLR, and 0.10% for Thy:DecA and 0.41% for [P₁₄,₆,₆,₆][NTf₂] using ANN, highlighting the significantly enhanced predictive accuracy of the ANN. The neoteric solvents presented herein offer noteworthy advantages over traditional organic solvents, including their high efficiency in both extraction and regeneration processes, their stability and minimal leachability, making them particularly suitable for applications involving aqueous media. Moreover, these solvents are more environmentally friendly, incorporating renewable and sustainable components like thymol and decanoic acid. This exceptional efficacy of the newly developed neoteric solvents signifies a significant advancement, providing a green and sustainable alternative for furfural production from biowaste.

Keywords: sustainable biomass conversion, furfural extraction, ionic liquids, deep eutectic solvents

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Authors: Rajashekar Badam, Vedarajan Raman, Noriyoshi Matsumi

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Efficiency of energy converting and storage systems like fuel cells and Li-Air battery principally depended on oxygen reduction reaction (ORR) which occurs at cathode. As the kinetics of the ORR is very slow, it becomes the rate determining step. Exploring carbon substrates for enhancing the dispersion and activity of the metal catalyst and commercially viable simple preparation method is a very crucial area of research in the field of energy materials. Hence, many researchers made large number of carbon-based ORR materials today. But, there are hardly few studies on the effect of interaction between Pt-carbon and carbon-electrolyte on activity. In this work, we have prepared functionalized carbon-based Pt catalyst (Pt-FAB) with enhanced interfacial properties that lead to efficient ORR catalysis. The present work deals with a single-pot method to exfoliate and functionalized acetylene black with enhanced interaction with Pt as well as electrolyte. Acetylene black was functionalized and exfoliated using a facile single pot acid treatment method. The resulted FAB was further decorated with Pt-nano particles (Pt-np). The TEM images of Pt-FAB with uniformly decorated Pt-np of ~3 nm. Further, XPS studies of Pt 4f peak revealed that Pt0 peak was shifted by 0.4 eV in Pt-FAB compared to binding energy of typical Pt⁰ found in Pt/C. The shift can be ascribed to the modulation of electronic state and strong electronic interaction of Pt with carbon. Modulated electronic structure of Pt and strong electronic interaction of Pt with FAB enhances the catalytic activity and durability respectively. To understand the electrode electrolyte interface, electrochemical impedance spectroscopy was carried out. These measurements revealed that the charge transfer resistance of electrode to electrolyte for Pt-FAB is 10 times smaller than that of conventional Pt/C. The interaction with electrolyte helps reduce the interface boundaries, which in turn affects the overall catalytic performance of the electrode. Cyclic voltammetric measurements in 0.1M HClO₄ aq. at a potential scan rate of 50 mVs-1 was employed to evaluate electrochemical surface area (ECSA) of Pt. ECSA of Pt-FAB was found to be as high as 67.2 m²g⁻¹. The three-electrode system showed very high ORR catalytic activity. Mass activity at 0.9 V vs. RHE showed 460 A/g which is much higher than the DOE target values for the year 2020. Further, it showed enhanced performance by showing 723 mW/cm² of highest power density and 1006 mA/cm² of current density at 0.6 V in fuel cell single cell type configuration and 1030 mAhg⁻¹ of rechargeable capacity in Li air battery application. The higher catalytic activity can be ascribed to the improved interaction of FAB with Pt and electrolyte. The aforementioned results evince that Pt-FAB will be a promising cathode material for efficient ORR with significant cyclability for its application in fuel cells and Li-Air batteries. In conclusion, a disordered material was prepared from AB and was systematically characterized. The extremely high ORR activity and ease of preparation make it competent for replacing commercially available ORR materials.

Keywords: functionalized acetylene black, oxygen reduction reaction, fuel cells, Functionalized battery

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Authors: Parminder Kaur Heer, Alexei Lapkin

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Due to global challenges of increased competition and demand for more sustainable products/processes, there is a rising pressure on the industry to develop innovative processes. Through Process Intensification (PI) the existing and new processes may be able to attain higher efficiency. However, very few PI options are generally considered. This is because processes are typically analysed at a unit operation level, thus limiting the search space for potential process options. PI performed at more detailed levels of a process can increase the size of the search space. The different levels at which PI can be achieved is unit operations, functional and phenomena level. Physical/chemical phenomena form the lowest level of aggregation and thus, are expected to give the highest impact because all the intensification options can be described by their enhancement. The objective of the current work is thus, generation of numerous process alternatives based on phenomena, and development of their corresponding computer aided models. The methodology comprises: a) automated generation of process options, and b) automated generation of process models. The process under investigation is disintegrated into functions viz. reaction, separation etc., and these functions are further broken down into the phenomena required to perform them. E.g., separation may be performed via vapour-liquid or liquid-liquid equilibrium. A list of phenomena for the process is formed and new phenomena, which can overcome the difficulties/drawbacks of the current process or can enhance the effectiveness of the process, are added to the list. For instance, catalyst separation issue can be handled by using solid catalysts; the corresponding phenomena are identified and added. The phenomena are then combined to generate all possible combinations. However, not all combinations make sense and, hence, screening is carried out to discard the combinations that are meaningless. For example, phase change phenomena need the co-presence of the energy transfer phenomena. Feasible combinations of phenomena are then assigned to the functions they execute. A combination may accomplish a single or multiple functions, i.e. it might perform reaction or reaction with separation. The combinations are then allotted to the functions needed for the process. This creates a series of options for carrying out each function. Combination of these options for different functions in the process leads to the generation of superstructure of process options. These process options, which are formed by a list of phenomena for each function, are passed to the model generation algorithm in the form of binaries (1, 0). The algorithm gathers the active phenomena and couples them to generate the model. A series of models is generated for the functions, which are combined to get the process model. The most promising process options are then chosen subjected to a performance criterion, for example purity of product, or via a multi-objective Pareto optimisation. The methodology was applied to a two-step process and the best route was determined based on the higher product yield. The current methodology can identify, produce and evaluate process intensification options from which the optimal process can be determined. It can be applied to any chemical/biochemical process because of its generic nature.

Keywords: Phenomena, Process intensification, Process models , Process options

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Authors: Hend Ben Tkhayat , Khaled Al Zahabi, Husam Younes

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Introduction: Vildagliptin (VG), a dipeptidyl peptidase-4 inhibitor (DPP-4), was proven to be an active agent for the treatment of type 2 diabetes. VG works by enhancing and prolonging the activity of incretins which improves insulin secretion and decreases glucagon release, therefore lowering blood glucose level. It is usually used with various classes, such as insulin sensitizers or metformin. VG is currently only marketed as an immediate-release tablet that is administered twice daily. In this project, we aim to formulate an extended-release with a zero-order profile tableted lipid microparticles of VG that could be administered once daily ensuring the patient’s convenience. Method: The spray-congealing technique was used to prepare VG microparticles. Compritol® was heated at 10 oC above its melting point and VG was dispersed in the molten carrier using a homogenizer (IKA T25- USA) set at 13000 rpm. VG dispersed in the molten Compritol® was added dropwise to the molten Gelucire® 50/13 and PEG® (400, 6000, and 35000) in different ratios under manual stirring. The molten mixture was homogenized and Carbomer® amount was added. The melt was pumped through the two-fluid nozzle of the Buchi® Spray-Congealer (Buchi B-290, Switzerland) using a Pump drive (Master flex, USA) connected to a silicone tubing wrapped with silicone heating tape heated at the same temperature of the pumped mix. The physicochemical properties of the produced VG-loaded microparticles were characterized using Mastersizer, Scanning Electron Microscope (SEM), Differential Scanning Calorimeter (DSC) and X‐Ray Diffractometer (XRD). VG microparticles were then pressed into tablets using a single punch tablet machine (YDP-12, Minhua pharmaceutical Co. China) and in vitro dissolution study was investigated using Agilent Dissolution Tester (Agilent, USA). The dissolution test was carried out at 37±0.5 °C for 24 hours in three different dissolution media and time phases. The quantitative analysis of VG in samples was realized using a validated High-Pressure Liquid Chromatography (HPLC-UV) method. Results: The microparticles were spherical in shape with narrow distribution and smooth surface. DSC and XRD analyses confirmed the crystallinity of VG that was lost after being incorporated into the amorphous polymers. The total yields of the different formulas were between 70% and 80%. The VG content in the microparticles was found to be between 99% and 106%. The in vitro dissolution study showed that VG was released from the tableted particles in a controlled fashion. The adjustment of the hydrophilic/hydrophobic ratio of excipients, their concentration and the molecular weight of the used carriers resulted in tablets with zero-order kinetics. The Gelucire 50/13®, a hydrophilic polymer was characterized by a time-dependent profile with an important burst effect that was decreased by adding Compritol® as a lipophilic carrier to retard the release of VG which is highly soluble in water. PEG® (400,6000 and 35 000) were used for their gelling effect that led to a constant rate delivery and achieving a zero-order profile. Conclusion: Tableted spray-congealed lipid microparticles for extended-release of VG were successfully prepared and a zero-order profile was achieved.

Keywords: vildagliptin, spray congealing, microparticles, controlled release

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Authors: Ellis D. Cooper

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“Circularchy” is supposed to be an adjustable formal framework with enough expressive power to articulate biological theory about Earthly Life in the sense of multi-scale biological autonomy constrained by non-equilibrium thermodynamics. “Formal framework” means specifically a multi-sorted first-order-theorywithequality (for each sort). Philosophically, such a theory is one kind of “microlect,” which means a “way of speaking” (or, more generally, a “way of behaving”) for overtly expressing a “mental model” of some “referent.” Other kinds of microlect include “natural microlect,” “diagrammatic microlect,” and “behavioral microlect,” with examples such as “political theory,” “Euclidean geometry,” and “dance choreography,” respectively. These are all describable in terms of a vocabulary conforming to grammar. As aspects of human culture, they are possibly reminiscent of Ernst Cassirer’s idea of “symbolic form;” as vocabularies, they are akin to Richard Rorty’s idea of “final vocabulary” for expressing a mental model of one’s life. A formal microlect is presented by stipulating sorts, variables, calculations, predicates, and postulates. Calculations (a.k.a., “terms”) may be composed to form more complicated calculations; predicates (a.k.a., “relations”) may be logically combined to form more complicated predicates; and statements (a.k.a., “sentences”) are grammatically correct expressions which are true or false. Conclusions are statements derived using logical rules of deduction from postulates, other assumed statements, or previously derived conclusions. A circularchy is a formal microlect constituted by two or more sub-microlects, each with its distinct stipulations of sorts, variables, calculations, predicates, and postulates. Within a sub-microlect some postulates or conclusions are equations which are statements that declare equality of specified calculations. An equational bond between an equation in one sub-microlect and an equation in either the same sub-microlect or in another sub-microlect is a predicate that declares equality of symbols occurring in a side of one equation with symbols occurring in a side of the other equation. Briefly, a circularchy is a network of equational bonds between sub-microlects. A circularchy is solvable if there exist solutions for all equations that satisfy all equational bonds. If a circularchy is not solvable, then a challenge would be to discover the obstruction to solvability and then conjecture what adjustments might remove the obstruction. Adjustment means changes in stipulated ingredients (sorts, etc.) of sub-microlects, or changes in equational bonds between sub-microlects, or introduction of new sub-microlects and new equational bonds. A circularchy is modular insofar as each sub-microlect is a node in a network of equation bonds. Solvability of a circularchy may be conjectured. Efforts to prove solvability may be thwarted by a counter-example or may lead to the construction of a solution. An automated theorem-proof assistant would likely be necessary for investigating a substantial circularchy, such as one purported to represent Earthly Life. Such investigations (chains of statements) would be concurrent with and no substitute for simulations (chains of numbers).

Keywords: autonomy, first-order theory, mathematics, thermodynamics

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Authors: Julio Jesus Salazar, Manuel Andres Jesus De Lama

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There are very few models that serve to analyze the use of water in the socio-economic process. On the supply side, the joint use of groundwater has been considered in addition to the simple limits on the availability of surface water. In addition, we have worked on waterlogging and the effects on water quality (mainly salinity). In this paper, a 'complex' water economy is examined; one in which demands grow differentially not only within but also between sectors, and one in which there are limited opportunities to increase consumptive use. In particular, high-value growth, the growth of the production of irrigated crops of high value within the basins of the case study, together with the rapidly growing urban areas, provides a rich context to examine the general problem of water management at the basin level. At the same time, the long-term aridity of nature has made the eco-environment in the basins located on the coast of Peru very vulnerable, and the exploitation and immediate use of water resources have further deteriorated the situation. The presented methodology is the optimization with embedded simulation. The wide basin simulation of flow and water balances and crop growth are embedded with the optimization of water allocation, reservoir operation, and irrigation scheduling. The modeling framework is developed from a network of river basins that includes multiple nodes of origin (reservoirs, aquifers, water courses, etc.) and multiple demand sites along the river, including places of consumptive use for agricultural, municipal and industrial, and uses of running water on the coast of Peru. The economic benefits associated with water use are evaluated for different demand management instruments, including water rights, based on the production and benefit functions of water use in the urban agricultural and industrial sectors. This work represents a new effort to analyze the use of water at the regional level and to evaluate the modernization of the integrated management of water resources and socio-economic territorial development in Peru. It will also allow the establishment of policies to improve the process of implementation of the integrated management and development of water resources. The input-output analysis is essential to present a theory about the production process, which is based on a particular type of production function. Also, this work presents the Computable General Equilibrium (CGE) version of the economic model for water resource policy analysis, which was specifically designed for analyzing large-scale water management. As to the platform for CGE simulation, GEMPACK, a flexible system for solving CGE models, is used for formulating and solving CGE model through the percentage-change approach. GEMPACK automates the process of translating the model specification into a model solution program.

Keywords: water economy, simulation, modeling, integration

Procedia PDF Downloads 135

Authors: Renée M. Ripken, Johannes G. E. Gardeniers, Séverine Le Gac

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Controlling the multiphase behavior of aqueous biomass mixtures is essential when working in the biomass conversion industry. Here, the vapor/liquid equilibria (VLE) of ethylene glycol, glycerol, and xylitol were studied for temperatures between 25 and 200 °C and pressures of 1 to 10 bar. These experiments were performed in a microfluidic platform, which exhibits excellent heat transfer properties so that equilibrium is reached fast. Firstly, the saturated vapor pressure as a function of the temperature and the substrate mole fraction of the substrate was calculated using AspenPlus with a Redlich-Kwong-Soave Boston-Mathias (RKS-BM) model. Secondly, we developed a high-pressure and high-temperature microfluidic set-up for experimental validation. Furthermore, we have studied the multiphase flow pattern that occurs after the saturation temperature was achieved. A glass-silicon microfluidic device containing a 0.4 or 0.2 m long meandering channel with a depth of 250 μm and a width of 250 or 500 μm was fabricated using standard microfabrication techniques. This device was placed in a dedicated chip-holder, which includes a ceramic heater on the silicon side. The temperature was controlled and monitored by three K-type thermocouples: two were located between the heater and the silicon substrate, one to set the temperature and one to measure it, and the third one was placed in a 300 μm wide and 450 μm deep groove on the glass side to determine the heat loss over the silicon. An adjustable back pressure regulator and a pressure meter were added to control and evaluate the pressure during the experiment. Aqueous biomass solutions (10 wt%) were pumped at a flow rate of 10 μL/min using a syringe pump, and the temperature was slowly increased until the theoretical saturation temperature for the pre-set pressure was reached. First and surprisingly, a significant difference was observed between our theoretical saturation temperature and the experimental results. The experimental values were 10’s of degrees higher than the calculated ones and, in some cases, saturation could not be achieved. This discrepancy can be explained in different ways. Firstly, the pressure in the microchannel is locally higher due to both the thermal expansion of the liquid and the Laplace pressure that has to be overcome before a gas bubble can be formed. Secondly, superheating effects are likely to be present. Next, once saturation was reached, the flow pattern of the gas/liquid multiphase system was recorded. In our device, the point of nucleation can be controlled by taking advantage of the pressure drop across the channel and the accurate control of the temperature. Specifically, a higher temperature resulted in nucleation further upstream in the channel. As the void fraction increases downstream, the flow regime changes along the channel from bubbly flow to Taylor flow and later to annular flow. All three flow regimes were observed simultaneously. The findings of this study are key for the development and optimization of a microreactor for hydrogen production from biomass.

Keywords: biomass conversion, high pressure and high temperature microfluidics, multiphase, phase diagrams, superheating

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Authors: Fatemeh Faramarzi, Hosein Mahjoob

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Building dams on rivers for utilization of water resources causes problems in hydrodynamic equilibrium and results in leaving all or part of the sediments carried by water in dam reservoir. This phenomenon has also significant impacts on water and sediment flow regime and in the long term can cause morphological changes in the environment surrounding the river, reducing the useful life of the reservoir which threatens sustainable development through inefficient management of water resources. In the past, empirical methods were used to predict the sedimentation amount in dam reservoirs and to estimate its efficient lifetime. But recently the mathematical and computational models are widely used in sedimentation studies in dam reservoirs as a suitable tool. These models usually solve the equations using finite element method. This study compares the results from tow software packages, GSTARS4 & HEC-6, in the prediction of the sedimentation amount in Dez dam, southern Iran. The model provides a one-dimensional, steady-state simulation of sediment deposition and erosion by solving the equations of momentum, flow and sediment continuity and sediment transport. GSTARS4 (Generalized Sediment Transport Model for Alluvial River Simulation) which is based on a one-dimensional mathematical model that simulates bed changes in both longitudinal and transverse directions by using flow tubes in a quasi-two-dimensional scheme to calibrate a period of 47 years and forecast the next 47 years of sedimentation in Dez Dam, Southern Iran. This dam is among the highest dams all over the world (with its 203 m height), and irrigates more than 125000 square hectares of downstream lands and plays a major role in flood control in the region. The input data including geometry, hydraulic and sedimentary data, starts from 1955 to 2003 on a daily basis. To predict future river discharge, in this research, the time series data were assumed to be repeated after 47 years. Finally, the obtained result was very satisfactory in the delta region so that the output from GSTARS4 was almost identical to the hydrographic profile in 2003. In the Dez dam due to the long (65 km) and a large tank, the vertical currents are dominant causing the calculations by the above-mentioned method to be inaccurate. To solve this problem, we used the empirical reduction method to calculate the sedimentation in the downstream area which led to very good answers. Thus, we demonstrated that by combining these two methods a very suitable model for sedimentation in Dez dam for the study period can be obtained. The present study demonstrated successfully that the outputs of both methods are the same.

Keywords: Dez Dam, prediction, sedimentation, water resources, computational models, finite element method, GSTARS4, HEC-6

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Authors: B. S. Muddukrishna, Karthik Aithal, Aravind Pai

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Introduction: Preparation of binary cocrystals of Etraverine (ETR) by using Tartaric Acid (TAR) as a conformer was the main focus of this study. Etravirine is a Class IV drug, as per the BCS classification system. Methods: Cocrystals were prepared by slow evaporation technique. A mixture of total 500mg of ETR: TAR was weighed in molar ratios of 1:1 (371.72mg of ETR and 128.27mg of TAR). Saturated solution of Etravirine was prepared in Acetone: Methanol (50:50) mixture in which tartaric acid is dissolved by sonication and then this solution was stirred using a magnetic stirrer until the solvent got evaporated. Shimadzu FTIR – 8300 system was used to acquire the FTIR spectra of the cocrystals prepared. Shimadzu thermal analyzer was used to achieve DSC measurements. X-ray diffractometer was used to obtain the X-ray powder diffraction pattern. Shake flask method was used to determine the equilibrium dynamic solubility of pure, physical mixture and cocrystals of ETR. USP buffer (pH 6.8) containing 1% of Tween 80 was used as the medium. The pure, physical mixture and the optimized cocrystal of ETR were accurately weighed sufficient to maintain the sink condition and were filled in hard gelatine capsules (size 4). Electrolab-Tablet Dissolution tester using basket apparatus at a rotational speed of 50 rpm and USP phosphate buffer (900 mL, pH = 6.8, 37 ˚C) + 1% Tween80 as a media, was used to carry out dissolution. Shimadzu LC-10 series chromatographic system was used to perform the analysis with PDA detector. An Hypersil BDS C18 (150mm ×4.6 mm ×5 µm) column was used for separation with mobile phase comprising of a mixture of ace¬tonitrile and phosphate buffer 20mM, pH 3.2 in the ratio 60:40 v/v. The flow rate was 1.0mL/min and column temperature was set to 30°C. The detection was carried out at 304 nm for ETR. Results and discussions: The cocrystals were subjected to various solid state characterization and the results confirmed the formation of cocrystals. The C=O stretching vibration (1741cm-1) in tartaric acid was disappeared in the cocrystal and the peak broadening of primary amine indicates hydrogen bond formation. The difference in the melting point of cocrystals when compared to pure Etravirine (265 °C) indicates interaction between the drug and the coformer which proves that first ordered transformation i.e. melting endotherm has disappeared. The difference in 2θ values of pure drug and cocrystals indicates the interaction between the drug and the coformer. Dynamic solubility and dissolution studies were also conducted by shake flask method and USP apparatus one respectively and 3.6 fold increase in the dynamic solubility were observed and in-vitro dissolution study shows four fold increase in the solubility for the ETR: TAR (1:1) cocrystals. The ETR: TAR (1:1) cocrystals shows improved solubility and dissolution as compared to the pure drug which was clearly showed by solid state characterization and dissolution studies.

Keywords: dynamic solubility, Etraverine, in vitro dissolution, slurry method

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Authors: Marzieh Ahmadi, Ruhullah Alikhan Gorgani

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The usual methods of measuring regional inequalities can not reflect the internal changes of the country in terms of their displacement in different development groups, and the indicators of inequalities are not effective in demonstrating the dynamics of the distribution of inequality. For this purpose, this paper examines the dynamics of the urban inertial transport in the country during the period of 2006-2016 using the CIRD multidimensional index and stochastic kernel density method. it firstly selects 25 indicators in five dimensions including macroeconomic conditions, science and innovation, environmental sustainability, human capital and public facilities, and two-stage Principal Component Analysis methodology are developed to create a composite index of inequality. Then, in the second stage, using a nonparametric analytical approach to internal distribution dynamics and a stochastic kernel density method, the convergence hypothesis of the CIRD index of the Iranian provinces center is tested, and then, based on the ergodic density, long-run equilibrium is shown. Also, at this stage, for the purpose of adopting accurate regional policies, the distribution dynamics and process of convergence or divergence of the Iranian provinces for each of the five. According to the results of the first Stage, in 2006 & 2016, the highest level of development is related to Tehran and zahedan is at the lowest level of development. The results show that the central cities of the country are at the highest level of development due to the effects of Tehran's knowledge spillover and the country's lower cities are at the lowest level of development. The main reason for this may be the lack of access to markets in the border provinces. Based on the results of the second stage, which examines the dynamics of regional inequality transmission in the country during 2006-2016, the first year (2006) is not multifaceted and according to the kernel density graph, the CIRD index of about 70% of the cities. The value is between -1.1 and -0.1. The rest of the sequence on the right is distributed at a level higher than -0.1. In the kernel distribution, a convergence process is observed and the graph points to a single peak. Tends to be a small peak at about 3 but the main peak at about-0.6. According to the chart in the final year (2016), the multidimensional pattern remains and there is no mobility in the lower level groups, but at the higher level, the CIRD index accounts for about 45% of the provinces at about -0.4 Take it. That this year clearly faces the twin density pattern, which indicates that the cities tend to be closely related to each other in terms of development, so that the cities are low in terms of development. Also, according to the distribution dynamics results, the provinces of Iran follow the single-density density pattern in 2006 and the double-peak density pattern in 2016 at low and moderate inequality index levels and also in the development index. The country diverges during the years 2006 to 2016.

Keywords: Urban Disparity, CIRD Index, Convergence, Distribution Dynamics, Random Kernel Density

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Authors: N. Renuka, R. Ramesh Babu, N. Vijayan

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Ion beams play a significant role in the process of tuning the properties of materials. Based on the radiation behavior, the engineering materials are categorized into two different types. The first one comprises organic solids which are sensitive to the energy deposited in their electronic system and the second one comprises metals which are insensitive to the energy deposited in their electronic system. However, exposure to swift heavy ions alters this general behavior. Depending on the mass, kinetic energy and nuclear charge, an ion can produce modifications within a thin surface layer or it can penetrate deeply to produce long and narrow distorted area along its path. When a high energetic ion beam impinges on a material, it causes two different types of changes in the material due to the columbic interaction between the target atom and the energetic ion beam: (i) inelastic collisions of the energetic ion with the atomic electrons of the material; and (ii) elastic scattering from the nuclei of the atoms of the material, which is extremely responsible for relocating the atoms of matter from their lattice position. The exposure of the heavy ions renders the material return to equilibrium state during which the material undergoes surface and bulk modifications which depends on the mass of the projectile ion, physical properties of the target material, its energy, and beam dimension. It is well established that electronic stopping power plays a major role in the defect creation mechanism provided it exceeds a threshold which strongly depends on the nature of the target material. There are reports available on heavy ion irradiation especially on crystalline materials to tune their physical and chemical properties. L-Arginine Acetate [LAA] is a potential semi-organic nonlinear optical crystal and its optical, mechanical and thermal properties have already been reported The main objective of the present work is to enhance or tune the structural and optical properties of LAA single crystals by heavy ion irradiation. In the present study, a potential nonlinear optical single crystal, L-arginine acetate (LAA) was grown by slow evaporation solution growth technique. The grown LAA single crystal was irradiated with oxygen ions at the dose rate of 600 krad and 1M rad in order to tune the structural and optical properties. The structural properties of pristine and oxygen ions irradiated LAA single crystals were studied using Powder X- ray diffraction and Fourier Transform Infrared spectral studies which reveal the structural changes that are generated due to irradiation. Optical behavior of pristine and oxygen ions irradiated crystals is studied by UV-Vis-NIR and photoluminescence analyses. From this investigation we can concluded that oxygen ions irradiation modifies the structural and optical properties of LAA single crystals.

Keywords: heavy ion irradiation, NLO single crystal, photoluminescence, X-ray diffractometer

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Authors: Ankita Jadon, Sidi Souvi, Nathalie Girault, Denis Petitprez

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Safety requirements for Generation IV nuclear reactor designs, especially the new generation sodium-cooled fast reactors (SFR) require a risk-informed approach to model severe accidents (SA) and their consequences in case of outside release. In SFRs, aerosols are produced during a core disruptive accident when primary system sodium is ejected into the containment and burn in contact with the air; producing sodium aerosols. One of the key aspects of safety evaluation is the in-containment sodium aerosol behavior and their interaction with fission products. The study of the effects of sodium fires is essential for safety evaluation as the fire can both thermally damage the containment vessel and cause an overpressurization risk. Besides, during the fire, airborne fission product first dissolved in the primary sodium can be aerosolized or, as it can be the case for fission products, released under the gaseous form. The objective of this work is to study the interactions between sodium aerosols and fission products (Iodine, toxic and volatile, being the primary concern). Sodium fires resulting from an SA would produce aerosols consisting of sodium peroxides, hydroxides, carbonates, and bicarbonates. In addition to being toxic (in oxide form), this aerosol will then become radioactive. If such aerosols are leaked into the environment, they can pose a danger to the ecosystem. Depending on the chemical affinity of these chemical forms with fission products, the radiological consequences of an SA leading to containment leak tightness loss will also be affected. This work is split into two phases. Firstly, a method to theoretically understand the kinetics and thermodynamics of the heterogeneous reaction between sodium aerosols and fission products: I2 and HI are proposed. Ab-initio, density functional theory (DFT) calculations using Vienna ab-initio simulation package are carried out to develop an understanding of the surfaces of sodium carbonate (Na2CO3) aerosols and hence provide insight on its affinity towards iodine species. A comprehensive study of I2 and HI adsorption, as well as bicarbonate formation on the calculated lowest energy surface of Na2CO3, was performed which provided adsorption energies and description of the optimized configuration of adsorbate on the stable surface. Secondly, the heterogeneous reaction between (I2)g and Na2CO3 aerosols were investigated experimentally. To study this, (I2)g was generated by heating a permeation tube containing solid I2, and, passing it through a reaction chamber containing Na2CO3 aerosol deposit. The concentration of iodine was then measured at the exit of the reaction chamber. Preliminary observations indicate that there is an effective uptake of (I2)g on Na2CO3 surface, as suggested by our theoretical chemistry calculations. This work is the first step in addressing the gaps in knowledge of in-containment and atmospheric source term which are essential aspects of safety evaluation of SFR SA. In particular, this study is aimed to determine and characterize the radiological and chemical source term. These results will then provide useful insights for the developments of new models to be implemented in integrated computer simulation tool to analyze and evaluate SFR safety designs.

Keywords: iodine adsorption, sodium aerosols, sodium cooled reactor, DFT calculations, sodium carbonate

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Authors: Carlos Tapia Cortez, Serkan Saydam, Jeff Coulton, Claude Sammut

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Strategic mineral commodities (SMC) both energetic and metals have long been fundamental for human beings. There is a strong and long-run relation between the mineral resources industry and society's evolution, with the provision of primary raw materials, becoming one of the most significant drivers of economic growth. Due to mineral resources’ relevance for the entire economy and society, an understanding of the SMC market behaviour to simulate price fluctuations has become crucial for governments and firms. For any human activity, SMC price fluctuations are affected by economic, geopolitical, environmental, technological and psychological issues, where cognition has a major role. Cognition is defined as the capacity to store information in memory, processing and decision making for problem-solving or human adaptation. Thus, it has a significant role in those systems that exhibit dynamic equilibrium through time, such as economic growth. Cognition allows not only understanding past behaviours and trends in SCM markets but also supports future expectations of demand/supply levels and prices, although speculations are unavoidable. Technological developments may also be defined as a cognitive system. Since the Industrial Revolution, technological developments have had a significant influence on SMC production costs and prices, likewise allowing co-integration between commodities and market locations. It suggests a close relation between structural breaks, technology and prices evolution. SCM prices forecasting have been commonly addressed by econometrics and Gaussian-probabilistic models. Econometrics models may incorporate the relationship between variables; however, they are statics that leads to an incomplete approach of prices evolution through time. Gaussian-probabilistic models may evolve through time; however, price fluctuations are addressed by the assumption of random behaviour and normal distribution which seems to be far from the real behaviour of both market and prices. Random fluctuation ignores the evolution of market events and the technical and temporal relation between variables, giving the illusion of controlled future events. Normal distribution underestimates price fluctuations by using restricted ranges, curtailing decisions making into a pre-established space. A proper understanding of SMC's price dynamics taking into account the historical-cognitive relation between economic, technological and psychological factors over time is fundamental in attempting to simulate prices. The aim of this paper is to discuss the SMC market cognition hypothesis and empirically demonstrate its dynamic-cognitive capacity. Three of the largest and traded SMC's: oil, copper and gold, will be assessed to examine the economic, technological and psychological cognition respectively.

Keywords: commodity price simulation, commodity price uncertainties, dynamic-cognition, dynamic systems

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Authors: Bengan Simbarashe Manwere

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The entire African continent, comprising 55 countries, holds a 2% share of the global carbon market. The World Bank attributes the continent’s insignificant share and participation in the carbon market to the limited access to electricity. Approximately 800 million people spread across 47 African countries generate as much power as Spain, with a population of 45million. Only South Africa and North Africa have carbon-reduction investment opportunities on the continent and dominate the 2% market share of the global carbon market. On the back of the 2015 Paris Agreement, South Africa signed into law the Carbon Tax Act 15 of 2019 and the Customs and Excise Amendment Act 13 of 2019 (Gazette No. 4280) on 1 June 2019. By these laws, South Africa was ushered into the league of active global carbon market players. By increasing the cost of production by the rate of R120/tCO2e, the tax intentionally compels the internalization of pollution as a cost of production and, relatedly, stimulate investment in clean technologies. The first phase covered the 1 June 2019 – 31 December 2022 period during which the tax was meant to escalate at CPI + 2% for Scope 1 emitters. However, in the second phase, which stretches from 2023 to 2030, the tax will escalate at the inflation rate only as measured by the consumer price index (CPI). The Carbon Tax Act provides for carbon allowances as mitigation strategies to limit agents’ carbon tax liability by up to 95% for fugitive and process emissions. Although the June 2019 Carbon Tax Act explicitly makes provision for a carbon trading scheme (CTS), the carbon trading regulations thereof were only finalised in December 2020. This points to a delay in the establishment of a carbon trading scheme (CTS). Relatedly, emitters in South Africa are not able to benefit from the 95% reduction in effective carbon tax rate from R120/tCO2e to R6/tCO2e as the Johannesburg Stock Exchange (JSE) has not yet finalized the establishment of the market for trading carbon credits. Whereas most carbon trading schemes have been designed and constructed from the beginning as new tailor-made systems in countries the likes of France, Australia, Romania which treat carbon as a financial product, South Africa intends, on the contrary, to leverage existing trading infrastructure of the Johannesburg Stock Exchange (JSE) and the Clearing and Settlement platforms of Strate, among others, in the interest of the Paris Agreement timelines. Therefore the carbon trading scheme will not be constructed from scratch. At the same time, carbon will be treated as a commodity in order to align with the existing institutional and infrastructural capacity. This explains why the Carbon Tax Act is silent about the involvement of the Financial Sector Conduct Authority (FSCA).For South Africa, there is need to establish they equilibrium stability of the CTS. This is important as South Africa is an innovator in carbon trading and the successful trading of carbon credits on the JSE will lead to imitation by early adopters first, followed by the middle majority thereafter.

Keywords: carbon trading scheme (CTS), Johannesburg stock exchange (JSE), carbon tax act 15 of 2019, South Africa

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Authors: Sif J. Friis, Mette Poulsen, Torben Strom Hansen, Peter Herskind, Jens V. Nygaard

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Gastric biomechanics governs a large range of scientific and engineering fields, from gastric health issues to interaction mechanisms between external devices and the tissue. Determination of mechanical properties of the stomach is, thus, crucial, both for understanding gastric pathologies as well as for the development of medical concepts and device designs. Although the field of gastric biomechanics is emerging, advances within medical devices interacting with the gastric tissue could greatly benefit from an increased understanding of tissue anisotropy and heterogeneity. Thus, in this study, uniaxial tensile tests of gastric tissue were executed in order to study biomechanical properties within the same individual as well as across individuals. With biomechanical tests in the strain domain, tissue from the antrum region of six porcine stomachs was tested using eight samples from each stomach (n = 48). The samples were cut so that they followed dominant fiber orientations. Accordingly, from each stomach, four samples were longitudinally oriented, and four samples were circumferentially oriented. A step-wise stress relaxation test with five incremental steps up to 25 % strain with 200 s rest periods for each step was performed, followed by a 25 % strain ramp test with three different strain rates. Theoretical analysis of the data provided stress-strain/time curves as well as 20 material parameters (e.g., stiffness coefficients, dissipative energy densities, and relaxation time coefficients) used for statistical comparisons between samples from the same stomach as well as in between stomachs. Results showed that, for the 20 material parameters, heterogeneity across individuals, when extracting samples from the same area, was in the same order of variation as the samples within the same stomach. For samples from the same stomach, the mean deviation percentage for all 20 parameters was 21 % and 18 % for longitudinal and circumferential orientations, compared to 25 % and 19 %, respectively, for samples across individuals. This observation was also supported by a nonparametric one-way ANOVA analysis, where results showed that the 20 material parameters from each of the six stomachs came from the same distribution with a level of statistical significance of P > 0.05. Direction-dependency was also examined, and it was found that the maximum stress for longitudinal samples was significantly higher than for circumferential samples. However, there were no significant differences in the 20 material parameters, with the exception of the equilibrium stiffness coefficient (P = 0.0039) and two other stiffness coefficients found from the relaxation tests (P = 0.0065, 0.0374). Nor did the stomach tissue show any significant differences between the three strain-rates used in the ramp test. Heterogeneity within the same region has not been examined earlier, yet, the importance of the sampling area has been demonstrated in this study. All material parameters found are essential to understand the passive mechanics of the stomach and may be used for mathematical and computational modeling. Additionally, an extension of the protocol used may be relevant for compiling a comparative study between the human stomach and the pig stomach.

Keywords: antrum region, gastric biomechanics, loading-unloading, stress relaxation, uniaxial tensile testing

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Authors: Ivelise M. Strozberg, Lucas O. Vale, Maria V. V. Morais

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Expansive soils are characterized by their significant volumetric variations, tending to suffer an increase of this volume when added water in their voids and a decrease of volume when this water is removed. The parameters of resistance (especially the angle of friction, cohesion and specific weight) of expansive or non-expansive soils of the same field present differences, as found in laboratory tests. What is expected is that, through this research, demonstrate that this variation directly affects the results of the calculation of factors of safety for slope stability. The expansibility due to specific clay minerals such as montmorillonites and vermiculites is the most common form of expansion of soils or rocks, causing expansion pressures. These pressures can become an aggravating problem in regions across the globe that, when not previously studied, may present high risks to the enterprise, such as cracks, fissures, movements in structures, breaking of retaining walls, drilling of wells, among others. The study provides results based on analyzes carried out in the Slide 2018 software belonging to the Rocsience group, where the software is a two-dimensional equilibrium slope stability program that calculates the factor of safety or probability of failure of certain surfaces composed of soils or rocks (or both, depending on the situation), - through the methods of: Bishop simplified, Fellenius and Janbu corrected. This research compares the factors of safety of a homogeneous earthfill dam geometry, analysed for operation and end-of-construction situations, having a height of approximately 35 meters, with a slope of 1.5: 1 in the slope downstream and 2: 1 on the upstream slope. As the water level is 32.73m high and the water table is drawn automatically by the Slide program using the finite element method for the operating situation, considering two hypotheses for the use of materials - the first with soils with characteristics of expansion and the second with soils without expansibility. For this purpose, soil samples were collected from the region of São Bento do Una - Pernambuco, Brazil and taken to the soil mechanics laboratory to characterize and determine the percentage of expansibility. There were found 2 types of soils in that area: 1 site of expansive soils (8%) and another with non- expansive ones. Based on the results found, the analysis of the values of factors of safety indicated, both upstream and downstream slopes, the highest values were obtained in the case where there is no presence of materials with expansibility resulting, for one of the situations, values of 1.353 (Fellenius), 1,295 (Janbu corrected) and 1,409 (Bishop simplified). There is a considerable drop in safety factors in cases where soils are potentially expansive, resulting in values for the same situation of 0.859 (Fellenius), 0.809 (Janbu corrected) and 0.842 (Bishop simplified), in the case of higher expansibility (8 %). This shows that the expansibility is a determinant factor in the fall of resistance of soil, determined by the factors of cohesion and angle of friction.

Keywords: dam. slope. software. swelling soil

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Authors: Yuri Laevsky, Tatyana Nosova

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The phenomenon of filtration gas combustion (FGC) had been discovered experimentally at the beginning of 80’s of the previous century. It has a number of important applications in such areas as chemical technologies, fire-explosion safety, energy-saving technologies, oil production. From the physical point of view, FGC may be defined as the propagation of region of gaseous exothermic reaction in chemically inert porous medium, as the gaseous reactants seep into the region of chemical transformation. The movement of the combustion front has different modes, and this investigation is focused on the low-velocity regime. The main characteristic of the process is the velocity of the combustion front propagation. Computation of this characteristic encounters substantial difficulties because of the strong heterogeneity of the process. The mathematical model of FGC is formed by the energy conservation laws for the temperature of the porous medium and the temperature of gas and the mass conservation law for the relative concentration of the reacting component of the gas mixture. In this case the homogenization of the model is performed with the use of the two-temperature approach when at each point of the continuous medium we specify the solid and gas phases with a Newtonian heat exchange between them. The construction of a computational scheme is based on the principles of mixed finite element method with the usage of a regular mesh. The approximation in time is performed by an explicit–implicit difference scheme. Special attention was given to determination of the combustion front propagation velocity. Straight computation of the velocity as grid derivative leads to extremely unstable algorithm. It is worth to note that the term ‘front propagation velocity’ makes sense for settled motion when some analytical formulae linking velocity and equilibrium temperature are correct. The numerical implementation of one of such formulae leading to the stable computation of instantaneous front velocity has been proposed. The algorithm obtained has been applied in subsequent numerical investigation of the FGC process. This way the dependence of the main characteristics of the process on various physical parameters has been studied. In particular, the influence of the combustible gas mixture consumption on the front propagation velocity has been investigated. It also has been reaffirmed numerically that there is an interval of critical values of the interfacial heat transfer coefficient at which a sort of a breakdown occurs from a slow combustion front propagation to a rapid one. Approximate boundaries of such an interval have been calculated for some specific parameters. All the results obtained are in full agreement with both experimental and theoretical data, confirming the adequacy of the model and the algorithm constructed. The presence of stable techniques to calculate the instantaneous velocity of the combustion wave allows considering the semi-Lagrangian approach to the solution of the problem.

Keywords: filtration gas combustion, low-velocity regime, mixed finite element method, numerical simulation

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