Search results for: adsorption mechanism

Authors: Vibha Sinha, Sumedha Chakma

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Arsenic (As) contamination in drinking water is a serious concern worldwide resulting in severe health maladies. To tackle this problem, several hydrogel based matrix which selectively uptake toxic metals from contaminated water has increasingly been examined as a potential practical method for metal removal. The major concern in hydrogels is low stability of matrix, resulting in poor performance. In this study, the potential of hybrid hydrogel-biochar matrix synthesized from natural plant polymers, specific for As removal was explored. Various compositional and functional group changes of the elements contained in the matrix due to the adsorption of As were identified. Moreover, to resolve the stability issue in hydrogel matrix, optimum and effective mixing of hydrogel with biochar was studied. Mixing varied proportions of matrix components at the time of digestion process was tested. Preliminary results suggest that partial premixing methods may increase the stability and reduce cost. Addition of nanoparticles and specific catalysts with different concentrations of As(III) and As(V) under batch conditions was performed to study their role in performance enhancement of the hydrogel matrix. Further, effect of process parameters, optimal uptake conditions and detailed mechanism derived from experimental studies were suitably conducted. This study provides an efficient, specific and a low-cost As removal method that offers excellent regeneration abilities which can be reused for value.

Keywords: arsenic, catalysts, hybrid hydrogel-biochar, water purification

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Authors: Abdelmahmod Saad

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In this study two amino acids were chosen (DL.alanine,DL.serine) to determine their effect on dissociation of S2O8-2 ino. As the reaction was very slow, Ag+ ino was used as a catalyst. The kinetics measurement showed that the reactions in both cases were found in the first order with respect to S2O8-2, half order with respect to Ag+ and zero order with respect to substrates. Mechanisms were proposed for these reactions according to the determined orders. The energy of activation (AE) was determined for each reaction, and was found to by 30.50 k JmoI-1 in case of DL. Serine and 24.40 k JmoI-1 in case of DL.alanine.

Keywords: mechanism, oxidation, amino acids, peroxodisulphate

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Authors: Apurva Patil, Sujatha Srinivasan

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Reducing actuator loads is important for applications in which human effort is required for actuation. The potential benefit of applying spring balancing to rehabilitation devices which work against gravity on a nonhorizontal plane is well recognized, but practical applications have been elusive. Although existing methods provide exact spring balance, they require additional masses or auxiliary links, or all the springs used originate from the ground, which makes the resulting device bulky and space-inefficient. This paper uses a method of static balancing of mechanisms with conservative loads such as gravity and spring loads using non-zero-free-length springs and no auxiliary links. Application of this method to a manually operated swimming pool lift mechanism which lowers and raises the physically challenged users into or out of the swimming pool is presented here. Various possible configurations using extension and compression springs as well as gas spring in the mechanism are compared. This work involves approximate spring balancing of the mechanism using minimization of potential energy variance. It uses the approach of flattening the potential energy distribution over the workspace and fuses it with numerical optimization. The results show the considerable reduction in actuator torque requirement with practical spring design and arrangement. Although the method provides only an approximate balancing, it is versatile, flexible in choosing appropriate control variables that are relevant to the design problem and easy to implement. The true potential of this technique lies in the fact that it uses a very simple optimization to find the spring constant, free length of the spring and the optimal attachment points subject to the optimization constraints. Also, it uses physically realizable non-zero-free-length springs directly, thereby reducing the complexity involved in simulating zero-free-length springs from non-zero-free-length springs. This method allows springs to be attached inside the mechanism, which makes the implementation of spring balancing practical. Because auxiliary linkages can be avoided, the resultant swimming pool lift mechanism is compact. The cost benefits and reduced complexity can be significant advantages in the development of this user-actuated swimming pool lift for developing countries.

Keywords: gas spring, rehabilitation device, spring balancing, swimming pool lift

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Authors: Hossein Ramezani Ali-Akbari

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This paper presents an innovative method to control the rotational speed of a satellite solar panel during its deployment phase. A brushed DC motor has been utilized in the passive spring driven deployment mechanism to reduce the deployment speed. In order to use the DC motor as a damper, its connector terminals have been connected with an external resistance in a closed circuit. It means that, in this approach, there is no external power supply in the circuit. The working principle of this method is based on the back electromotive force (or back EMF) of the DC motor when an external torque (here the torque produced by the torsional springs) is coupled to the DC motor’s shaft. In fact, the DC motor converts to an electric generator and the current flows into the circuit and then produces the back EMF. Based on Lenz’s law, the generated current produced a torque which acts opposite to the applied external torque, and as a result, the deployment speed of the solar panel decreases. The main advantage of this method is to set an intended damping coefficient to the system via changing the external resistance. To produce the sufficient current, a gearbox has been assembled to the DC motor which magnifies the number of turns experienced by the DC motor. The coupled electro-mechanical equations of the system have been derived and solved, then, the obtained results have been presented. A full-scale prototype of the deployment mechanism has been built and tested. The potential application of brushed DC motors as a rotational speed damper has been successfully demonstrated.

Keywords: back electromotive force, brushed DC motor, rotational speed damper, satellite solar panel deployment mechanism

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Authors: Vigen Arakelian

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The balancing of mechanisms is a well-known problem in the field of mechanical engineering because the variable dynamic loads cause vibrations, as well as noise, wear and fatigue of the machines. A mechanical system with unbalance shaking force and shaking moment transmits substantial vibration to the frame. Therefore, the objective of the balancing is to cancel or reduce the variable dynamic reactions transmitted to the frame. The resolution of this problem consists in the balancing of the shaking force and shaking moment. It can be fully or partially, by internal mass redistribution via adding counterweights or by modification of the mechanism's architecture via adding auxiliary structures. The balancing problems are of continue interest to researchers. Several laboratories around the world are very active in this area and new results are published regularly. However, despite its ancient history, mechanism balancing theory continues to be developed and new approaches and solutions are constantly being reported. Various surveys have been published that disclose particularities of balancing methods. The author believes that this is an appropriate moment to present a state of the art of the shaking force balancing studies completed by new research results. This paper presents an overview of methods devoted to the shaking force balancing of mechanisms, as well as the historical aspects of the origins and the evolution of the balancing theory of mechanisms.

Keywords: inertial forces, shaking forces, balancing, dynamics, mechanism design

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Authors: Nishank Raisinghani

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Efficiently predicting drug response remains a challenge in the realm of drug discovery. To address this issue, we propose four model architectures that combine graphical representation with varying positions of multiheaded self-attention mechanisms. By leveraging two types of multi-omics data, transcriptomics and genomics, we create a comprehensive representation of target cells and enable drug response prediction in precision medicine. A majority of our architectures utilize multiple transformer models, one with a graph attention mechanism and the other with a multiheaded self-attention mechanism, to generate latent representations of both drug and omics data, respectively. Our model architectures apply an attention mechanism to both drug and multiomics data, with the goal of procuring more comprehensive latent representations. The latent representations are then concatenated and input into a fully connected network to predict the IC-50 score, a measure of cell drug response. We experiment with all four of these architectures and extract results from all of them. Our study greatly contributes to the future of drug discovery and precision medicine by looking to optimize the time and accuracy of drug response prediction.

Keywords: drug discovery, transformers, graph neural networks, multiomics

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Authors: Zaheer Ahmed Almani, Agha Faisal Habib Pathan, Aneel Kumar Hindu

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In this study, the effects of ground reinforcement with stiff soil-cement columns on liquefiable ground and on the shallow foundation of structure were investigated. The modelling and analysis of shallow foundation of the structure founded on the composite reinforced ground were carried out with finite difference FLAC commercial software. The results showed that stiff columns were not effective to the redistribute the shear stresses in the composite ground, thus, were not effective to reduce shear stress and shear strain on the soil between the columns. The excessive pore pressure increase which is dependent on volumetric strain (contractive) tendency of loose sand upon shearing, was not reduced to a significant level that liquefaction potential could be remediated. Thus, mechanism of performance with reduction of pore pressure and consequent liquefaction was not predicted in numerical analysis. Nonetheless, the columns were effective to resist the load of structure in compression and reduced the liquefaction-induced large settlements of structure to tolerable limits when provided adjacent and beneath the pad of shallow foundation.

Keywords: earthquake, liquefaction, mechanism, soil-cement columns

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Authors: Dhananjay Singh, M. Abdullah-Al-Wadud

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The Internet of Things is a concept of a large scale ecosystem of wireless actuators. The actuators are defined as things in the IoT, those which contribute or produces some data to the ecosystem. However, ubiquitous data collection, data security, privacy preserving, large volume data processing, and intelligent analytics are some of the key challenges into the IoT technologies. In order to solve the security requirements, challenges and threats in the IoT, we have discussed a message authentication mechanism for IoT applications. Finally, we have discussed data encryption mechanism for messages authentication before propagating into IoT networks.

Keywords: Internet of Things (IoT), message authentication, privacy, security

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Authors: Kaining Zhang, Lang Chen, Danyang Liu, Jianying Lu, Kun Yang, Junying Wu

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In order to solve the problem of a large amount of simulation and limited simulation scale in the first-principle molecular dynamics simulation of energetic material detonation reaction, we established an artificial intelligence model for analyzing and predicting the detonation reaction mechanism of CL-20 based on the first-principle molecular dynamics simulation of the multiscale shock technique (MSST). We employed principal component analysis to identify the dominant charge features governing molecular reactions. We adopted the K-means clustering algorithm to cluster the reaction paths and screen out the key reactions. We introduced the neural network algorithm to construct the mapping relationship between the charge characteristics of the molecular structure and the key reaction characteristics so as to establish a calculation method for predicting detonation reactions based on the charge characteristics of CL-20 and realize the rapid analysis of the reaction mechanism of energetic materials.

Keywords: energetic material detonation reaction, first-principle molecular dynamics simulation of multiscale shock technique, neural network, CL-20

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Authors: Md Habibul Ansary, Chandan Garai, Ranjan Dasgupta

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Utilization of resources is always a great challenge for any allocation problem, particularly when resource availability is dynamic in nature. In this work VM allocation mechanism has been augmented by providing resources in a combined manner. This approach has some inherent advantages in terms of reduction of wait state for the pending jobs of some users and better utilization of unused resources from the service providers’ point of view. Moreover the algorithm takes care of released resources from the finished jobs as soon as those become available. The proposed algorithm has been explained by suitable example to make the work complete.

Keywords: Bid ratio, cloud service, virtualization, VM allocation problem

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Authors: Qian Li, Zhaoping Zhong

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Sewage sludge, a typical solid waste, has inevitably been produced in enormous quantities in China. Still worse, the amount of sewage sludge produced has been increasing due to rapid economic development and urbanization. Compared to the conventional method to treat sewage sludge, pyrolysis has been considered an economic and ecological technology because it can significantly reduce the sludge volume, completely kill pathogens, and produce valuable solid, gas, and liquid products. However, the large-scale utilization of sludge biochar has been limited due to the considerable risk posed by heavy metals in the sludge. Heavy metals enriched in pyrolytic biochar could be divided into exchangeable, reducible, oxidizable, and residual forms. The residual form of heavy metals is the most stable and cannot be used by organisms. Kaolin and zeolite are environmentally friendly inorganic minerals with a high surface area and heat resistance characteristics. So, they exhibit the enormous potential to immobilize heavy metals. In order to reduce the risk of leaching heavy metals in the pyrolysis biochar, this study pyrolyzed sewage sludge mixed with kaolin/zeolite in a small rotary kiln. The influences of additives and pyrolysis temperature on the leaching concentration and morphological transformation of heavy metals in pyrolysis biochar were investigated. The potential mechanism of stabilizing heavy metals in the co-pyrolysis of sludge blended with kaolin/zeolite was explained by scanning electron microscopy, X-ray diffraction, and specific surface area and porosity analysis. The European Community Bureau of Reference sequential extraction procedure has been applied to analyze the forms of heavy metals in sludge and pyrolysis biochar. All the concentrations of heavy metals were examined by flame atomic absorption spectrophotometry. Compared with the proportions of heavy metals associated with the F4 fraction in pyrolytic carbon prepared without additional agents, those in carbon obtained by co-pyrolysis of sludge and kaolin/zeolite increased. Increasing the additive dosage could improve the proportions of the stable fraction of various heavy metals in biochar. Kaolin exhibited a better effect on stabilizing heavy metals than zeolite. Aluminosilicate additives with excellent adsorption performance could capture more released heavy metals during sludge pyrolysis. Then heavy metal ions would react with the oxygen ions of additives to form silicate and aluminate, causing the conversion of heavy metals from unstable fractions (sulfate, chloride, etc.) to stable fractions (silicate, aluminate, etc.). This study reveals that the efficiency of stabilizing heavy metals depends on the formation of stable mineral compounds containing heavy metals in pyrolysis biochar.

Keywords: co-pyrolysis, heavy metals, immobilization mechanism, sewage sludge

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Authors: Muhammad Zaman Shakir, Mingfa Yao, Zohaib Iqbal

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This study proposed four Jet fuel surrogate (S1, S2 S3, and 4) with careful selection of seven large hydrocarbon fuel components, ranging from C₉-C₁₆ of higher molecular weight and higher boiling point, adapting the standard molecular distribution size of the actual jet fuel. The surrogate was composed of seven components, including n-propyl cyclohexane (C₉H₁₈), n- propylbenzene (C₉H₁₂), n-undecane (C₁₁H₂₄), n- dodecane (C₁₂H₂₆), n-tetradecane (C₁₄H₃₀), n-hexadecane (C₁₆H₃₄) and iso-cetane (iC₁₆H₃₄). The skeletal jet fuel surrogate reaction mechanism was developed by two approaches, firstly based on a decoupling methodology by describing the C₄ -C₁₆ skeletal mechanism for the oxidation of heavy hydrocarbons and a detailed H₂ /CO/C₁ mechanism for prediction of oxidation of small hydrocarbons. The combined skeletal jet fuel surrogate mechanism was compressed into 128 species, and 355 reactions and thereby can be used in computational fluid dynamics (CFD) simulation. The extensive validation was performed for individual single-component including ignition delay time, species concentrations profile and laminar flame speed based on various fundamental experiments under wide operating conditions, and for their blended mixture, among all the surrogate, S1 has been extensively validated against the experimental data in a shock tube, rapid compression machine, jet-stirred reactor, counterflow flame, and premixed laminar flame over wide ranges of temperature (700-1700 K), pressure (8-50 atm), and equivalence ratio (0.5-2.0) to capture the properties target fuel Jet-A, while the rest of three surrogate S2, S3 and S4 has been validated for Shock Tube ignition delay time only to capture the ignition characteristic of target fuel S-8 & GTL, IPK and RP-3 respectively. Based on the newly proposed HyChem model, another four surrogate with similar components and composition, was developed and parallel validations data was used as followed for previously developed surrogate but at high-temperature condition only. After testing the mechanism prediction performance of surrogates developed by the decoupling methodology, the comparison was done with the results of surrogates developed by the HyChem model. It was observed that all of four proposed surrogates in this study showed good agreement with the experimental measurements and the study comes to this conclusion that like the decoupling methodology HyChem model also has a great potential for the development of oxidation mechanism for heavy alkanes because of applicability, simplicity, and compactness.

Keywords: computational fluid dynamics, decoupling methodology Hychem, jet fuel, surrogate, skeletal mechanism

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Authors: Chinedu Ejike

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The United States is now energy self-sufficient due to the production of shale oil reserves. With more than half of it being tapped daily in the United States, these unconventional reserves are massive and provide immense potential for future energy demands. Drilling horizontal wells and fracking are the primary methods for developing these reserves. Regrettably, recovery efficiency is rarely greater than 10%. As a result, optimizing recuperation offers a significant benefit. Huff and puff gas flooding and cyclic gas injection have all been demonstrated to be more successful than tapping the remaining oil in place. Methane, nitrogen, and carbon (IV) oxide, among other high-pressure gases, can be injected. Operators use Darcy's law to assess a reservoir's productive capacity, but they are unaware that the law may not apply to shale oil reserves. This is due to the fact that, unlike pressure differences alone, diffusion, concentration, and gas selection all play a role in the flow of gas injected into the wellbore. The reservoir drainage and oil sweep efficiency rates are determined by the transport method. This research assesses the parameters that influence the gas injection transport mechanism. Understanding the process causing these factors could accelerate recovery by two to three times, according to peer-reviewed studies and effective field testing.

Keywords: enhanced oil recovery, gas injection, shale oil, transport mechanism, unconventional reserve

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Authors: Ahmet Kaya

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Quantum mechanism is one of the most important approaches to calculating non-ruin probability. We apply standard Dirac notation to model given Hamiltonians. By using the traditional method and eigenvector basis, non-ruin probability is found for several examples. Also, non-ruin probability is calculated for two different Hamiltonian by using the tensor product. Finally, the path integral method is applied to the examples and comparison is made for stochastic simulations and path integral calculation.

Keywords: quantum physics, Hamiltonian system, path integral, tensor product, ruin probability

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Authors: Shimaa A. Higazy, Olfat E. El-Azabawy, Ahmed M. Al-Sabagh, Notaila M. Nasser, Eman A. Khamis

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In this work, two novel Schiff base polymers (PSB1 and PSB₂) with extra-high protective barrier features were facilely prepared via Polycondensation reactions. They were applied for the first time as effective corrosion inhibitors in the sour corrosive media of petroleum environments containing hydrogen sulfide (H₂S) gas. For studying the polymers' inhibitive action on the carbon steel, numerous corrosion testing methods including potentiodynamic polarization (PDP), open circuit potential, and electrochemical impedance spectroscopy (EIS) have been employed at various temperatures (298-328 K) in the oil wells formation water with H₂S concentrations of 100, 400, and 700 ppm as aggressive media. The activation energy (Ea) and other thermodynamic parameters were computed to describe the mechanism of adsorption. The corrosion morphological traits and steel samples' surfaces composition were analyzed by field emission scanning electron microscope and energy dispersive X-ray analysis. The PSB2 inhibited sour corrosion more effectively than PSB1 when subjected to electrochemical testing. The 100 ppm concentration of PSB2 exhibited 82.18 % and 81.14 % inhibition efficiencies at 298 K in PDP and EIS measurements, respectively. While at 328 K, the inhibition efficiencies were 61.85 % and 67.4 % at the same dosage and measurements. These poly Schiff bases exhibited fascinating performance as corrosion inhibitors in sour environment. They provide a great corrosion inhibition platform for the sustainable future environment.

Keywords: schiff base polymers, corrosion inhibitors, sour corrosive media, potentiodynamic polarization, H₂S concentrations

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Authors: Lifar M. S., Tereshchenko A. A., Bulgakov A. N., Guda S. A., Guda A. A., Soldatov A. V.

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Metal nanoparticles are widely used as heterogeneous catalysts to activate adsorbed molecules and reduce the energy barrier of the reaction. Reaction product yield depends on the interplay between elementary processes - adsorption, activation, reaction, and desorption. These processes, in turn, depend on the inlet feed concentrations, temperature, and pressure. At stationary conditions, the active surface sites may be poisoned by reaction byproducts or blocked by thermodynamically adsorbed gaseous reagents. Thus, the yield of reaction products can significantly drop. On the contrary, the dynamic control accounts for the changes in the surface properties and adjusts reaction parameters accordingly. Therefore dynamic control may be more efficient than stationary control. In this work, a reinforcement learning algorithm has been applied to control the simulation of CO oxidation on a catalyst. The policy gradient algorithm is learned to maximize the CO₂ production rate based on the CO and O₂ flows at a given time step. Nonstationary solutions were found for the regime with surface deactivation. The maximal product yield was achieved for periodic variations of the gas flows, ensuring a balance between available adsorption sites and the concentration of activated intermediates. This methodology opens a perspective for the optimization of catalytic reactions under nonstationary conditions.

Keywords: artificial intelligence, catalyst, co oxidation, reinforcement learning, dynamic control

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Authors: Sam Bahreini, Payam Hayati

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Metal-organic coordination [Cu(L)₄(SCN)₂] was synthesized applying ultrasonic irradiation, and its photocatalytic performance for the degradation of Remdesivir (RS) under sunlight irradiation was systematically explored for the first time in this study. The physicochemical properties of the synthesized photocatalyst were investigated using Fourier-transform infrared (FT-IR), field emission scanning electron microscopy (FE-SEM), powder x-ray diffraction (PXRD), energy-dispersive x-ray (EDX), thermal gravimetric analysis (TGA), diffuse reflectance spectroscopy (DRS) techniques. Systematic examinations were carried out by changing irradiation time, temperature, solution pH value, contact time, RS concentration, and catalyst dosage. The photodegradation kinetic profiles were modeled in pseudo-first order, pseudo-second-order, and intraparticle diffusion models reflected that photodegradation onto [Cu(L)₄(SCN)₂] catalyst follows pseudo-first order kinetic model. The fabricated [Cu(L)₄(SCN)₂] nanostructure bandgap was determined as 2.60 eV utilizing the Kubelka-Munk formula from the diffuse reflectance spectroscopy method. Decreasing chemical oxygen demand (COD) (from 70.5 mgL-1 to 36.4 mgL-1) under optimal conditions well confirmed mineralizing of the RS drug. The values of ΔH° and ΔS° was negative, implying the process of adsorption is spontaneous and more favorable in lower temperatures.

Keywords: Photocatalytic degradation, COVID-19, density functional theory (DFT), molecular electrostatic potential (MEP)

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Authors: M. Jerold, V. Sivasubramanian

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This study reports the removal of Malachite Green (MG) from simulated wastewater by using marine macro algae Ulva lactuca. Batch biosorption experiments were carried out to determine the biosorption capacity. The biosorption capacity was found to be maximum at pH 10. The effect of various other operation parameters such as biosorbent dosage, initial dye concentration, contact time and agitation was also investigated. The equilibrium attained at 120 min with 0.1 g/L of biosorbent. The isotherm experimental data fitted well with Langmuir Model with R² value of 0.994. The maximum Langmuir biosorption capacity was found to be 76.92 mg/g. Further, Langmuir separation factor RL value was found to be 0.004. Therefore, the adsorption is favorable. The biosorption kinetics of MG was found to follow pseudo second-order kinetic model. The mechanistic study revealed that the biosorption of malachite onto Ulva lactuca was controlled by film diffusion. The solute transfer in a solid-liquid adsorption process is characterized by the film diffusion and/or particle diffusion. Thermodynamic study shows ΔG° is negative indicates the feasibility and spontaneous nature for the biosorption of malachite green. The biosorbent was characterized using Scanning Electron Microscopy, Fourier Transform Infrared Spectroscopy, and elemental analysis (CHNS: Carbon, Hydrogen, Nitrogen, Sulphur). This study showed that Ulva lactuca can be used as promising biosorbent for the removal of MG from wastewater.

Keywords: biosorption, Ulva lactuca, wastewater, malachite green, isotherm, kinetics

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Authors: Mohamed H. Sorour, Hayam F. Shaalan, Heba A. Hani, Eman S. Sayed

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Ion exchange adsorption has a long standing history of success for seawater softening and selective ion removal from saline sources. Strong, weak and mixed types ion exchange systems could be designed and optimized for target separation. In this paper, different types of adsorbents comprising zeolite 13X and kaolin, in addition to, poly acrylate/zeolite (AZ), poly acrylate/kaolin (AK) and stand-alone poly acrylate (A) hydrogel types were prepared via microwave (M) and ultrasonic (U) irradiation techniques. They were characterized using X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). The developed adsorbents were evaluated on bench scale level and based on assessment results, a composite bed has been formulated for performance evaluation in pilot scale column investigations. Owing to the hydrogel nature of the partially crosslinked poly acrylate, the developed adsorbents manifested a swelling capacity of about 50 g/g. The pilot trials have been carried out using magnesium enriched Red Seawater to simulate Red Seawater desalination brine. Batch studies indicated varying uptake efficiencies, where Mg adsorption decreases according to the following prepared hydrogel types AU>AM>AKM>AKU>AZM>AZU, being 108, 107, 78, 69, 66 and 63 mg/g, respectively. Composite bed adsorbent tested in the up-flow mode column studies indicated good performance for Mg uptake. For an operating cycle of 12 h, the maximum uptake during the loading cycle approached 92.5-100 mg/g, which is comparable to the performance of some commercial resins. Different regenerants have been explored to maximize regeneration and minimize the quantity of regenerants including 15% NaCl, 0.1 M HCl and sodium carbonate. Best results were obtained by acidified sodium chloride solution. In conclusion, developed cation exchange adsorbents comprising clay or zeolite support indicated adequate performance for Mg recovery under saline environment. Column design operated at the up-flow mode (approaching expanded bed) is appropriate for such type of separation. Preliminary cost indicators for Mg recovery via ion exchange have been developed and analyzed.

Keywords: batch and dynamic magnesium separation, seawater, polyacrylate hydrogel, cost evaluation

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Authors: Chahid K. Ghaddar

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The spreadsheet engine is exploited via a non-conventional mechanism to enable novel worksheet solver functions for computational calculus. The solver functions bypass inherent restrictions on built-in math and user defined functions by taking variable formulas as a new type of argument while retaining purity and recursion properties. The enabling mechanism permits integration of numerical algorithms into worksheet functions for solving virtually any computational problem that can be modelled by formulas and variables. Several examples are presented for computing integrals, derivatives, and systems of deferential-algebraic equations. Incorporation of the worksheet solver functions with the ubiquitous spreadsheet extend the utility of the latter as a powerful tool for computational mathematics.

Keywords: calculus, differential algebraic equations, solvers, spreadsheet

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Authors: Haibin Zhou, Pingping Yao, Kunyang Fan

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Copper-based sintered friction materials are widely used in the brake system of different applications such as engineering machinery or high-speed train, due to the excellent mechanical, thermal and tribological performance. Considering the diversity of the working conditions of brake system, it is necessary to identify well and understand the tribological performance and wear mechanisms of friction materials for different conditions. Fe has been a preferred reinforcement for copper-based friction materials, due to its ability to improve the wear resistance and mechanical properties of material. Wear map is well accepted as a useful research method for evaluation of wear performances and wear mechanisms over a wider range of working conditions. Therefore, it is significantly important to construct a wear map which can give out the effects of work condition and Fe reinforcement on tribological performance of Cu-based friction materials. In this study, the copper-based sintered friction materials with the different addition of Fe reinforcement (0-20 vol. %) were studied. The tribological tests were performed against stainless steel in a ring-on-ring braking tester with varying braking energy density (0-5000 J/cm2). The linear wear and friction coefficient were measured. The worn surface, cross section and debris were analyzed to determine the dominant wear mechanisms for different testing conditions. On the basis of experimental results, the wear map and wear mechanism map were established, in terms of braking energy density and the addition of Fe. It was found that with low contents of Fe and low braking energy density, adhesive wear was the dominant wear mechanism of friction materials. Oxidative wear and abrasive wear mainly occurred under moderate braking energy density. In the condition of high braking energy density, with both high and low addition of Fe, delamination appeared as the main wear mechanism.

Keywords: Cu-based friction materials, Fe reinforcement, wear map, wear mechanism

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Authors: Akterono Budiyati, Gita Kusumo, Teguh Putra, Fritzie Rexana, Antonius Kurniawan, Aru Sudoyo, Ahmad Utomo, Andi Utama

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The presence of the programmed death ligand-1 (PD-L1) has been used in multiple clinical trials and approved as biomarker for selecting patients more likely to respond to immune checkpoint inhibitors. However, the expression of PD-L1 is regulated in different ways, which leads to a different significance of its presence. Positive PD-L1 within tumors may result from two mechanisms, induced PD-L1 expression by T-cell presence or genetic mechanism that lead to constitutive PD-L1 expression. Amplification of PD-L1 genes was found as one of genetic mechanism which causes an increase in PD-L1 expression. In case of colorectal cancer (CRC), targeting immune checkpoint inhibitor has been recommended for patients with microsatellite instable (MSI). Although the correlation between PD-L1 expression and MSI status has been widely studied, so far the precise mechanism of PD-L1 gene activation in CRC patients, particularly in MSI population have yet to be clarified. In this present study we have profiled 61 archived formalin fixed paraffin embedded CRC specimens of patients from Medistra Hospital, Jakarta admitted in 2010 - 2016. Immunohistochemistry was performed to measure expression of PD-L1 in tumor cells as well as MSI status using antibodies against PD-L1 and MMR (MLH1, MSH2, PMS2 and MSH6), respectively. PD-L1 expression was measured on tumor cells with cut off of 1% whereas loss of nuclear MMR protein expressions in tumor cells but not in normal or stromal cells indicated presence of MSI. Subset of PD-L1 positive patients was then assessed for copy number variations (CNVs) using single Tube TaqMan Copy Number Assays Gene CD247PD-L1. We also observed KRAS mutation to profile possible genetic mechanism leading to the presence or absence of PD-L1 expression. Analysis of 61 CRC patients revealed 15 patients (24%) expressed PD-L1 on their tumor cell membranes. The prevalence of surface membrane PD-L1 was significantly higher in patients with MSI (87%; 7/8) compared to patients with microsatellite stable (MSS) (15%; 8/53) (P=0.001). Although amplification of PD-L1 gene was not found among PD-L1 positive patients, low-level amplification of PD-L1 gene was commonly observed in MSS patients (75%; 6/8) than in MSI patients (43%; 3/7). Additionally, we found 26% of CRC patients harbored KRAS mutations (16/61), so far the distribution of KRAS status did not correlate with PD-L1 expression. Our data suggest genetic mechanism through amplification of PD-L1 seems not to be the mechanism underlying upregulation of PD-L1 expression in CRC patients. However, further studies are warranted to confirm the results.

Keywords: colorectal cancer, gene amplification, microsatellite instable, programmed death ligand-1

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Authors: Olumayede Emmanuel Gbenga, Adeniyi Azeez Adebayo

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Carbonyls are the first-generation products from tropospheric degradation reactions of volatile organic compounds (VOCs). This computational study examined the mechanism of removal of carbonyls from the atmosphere via hydroxyl radical. The kinetics of the reactions were computed from the activation energy (using enthalpy (ΔH**) and Gibbs free energy (ΔG**). The minimum energy path (MEP) analysis reveals that in all the molecules, the products have more stable energy than the reactants, which implies that the forward reaction is more thermodynamically favorable. The hydrogen abstraction of the aromatic aldehyde, especially without methyl substituents, is more kinetically favorable compared with the other aldehydes in the order of aromatic (without methyl or meta methyl) > alkene (short chain) > diene > long-chain aldehydes. The activation energy is much lower for the forward reaction than the backward, indicating that the forward reactions are more kinetically stable than their backward reaction. In terms of thermodynamic stability, the aromatic compounds are found to be less favorable in comparison to the aliphatic. The study concludes that the chemistry of the carbonyl bond of the aldehyde changed significantly from the reactants to the products.

Keywords: atmospheric carbonyls, oxidation, mechanism, kinetic, thermodynamic

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Authors: Débora N. Zambrano, Marina O. Gosatti, Leandro M. Dufou, Daniel A. Serrano, M. Mónica Guraya, Soledad Perez-Catán

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Nanoporous g-Al₂O₃ samples were synthesized via a sol-gel technique, introducing changes in the Yoldas´ method. The aim of the work was to achieve an effective control of the nanostructure properties and morphology of the final g-Al₂O₃. The influence of the reagent temperature during the hydrolysis was evaluated in case of water at 5 ºC and 98 ºC, and alkoxide at -18 ºC and room temperature. Sol-gel transitions were performed at 120 ºC and room temperature. All g-Al₂O₃ samples were characterized by X-ray diffraction, nitrogen adsorption and thermal analysis. Our results showed that temperature of both water and alkoxide has not much influence on the nanostructure of the final g-Al₂O₃, thus giving a structure very similar to that of samples obtained by the reference method as long as the reaction temperature above 75 ºC is reached soon enough. XRD characterization showed diffraction patterns corresponding to g-Al₂O₃ for all samples. Also BET specific area values (253-280 m²/g) were similar to those obtained by Yoldas’s original method. The temperature of the sol-gel transition does not affect the resulting sample structure, and crystalline boehmite particles were identified in all dried gels. We analyzed the reproducibility of the samples’ structure by preparing different samples under identical conditions; we found that performing the sol-gel transition at 120 ºC favors the production of more reproducible samples and also reduces significantly the time of the sol-gel reaction.

Keywords: nanostructure alumina, boehmite, sol-gel technique, N2 adsorption/desorption isotherm, pore size distribution, BET area.

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Authors: Sourabh Joshi, Geetinder Kaur, Sarabjit Kaur, Gulwatanpreet Singh, Geetika Mannan

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In this paper, we have use an algorithm that able to obtain an optimal solution to travelling salesman problem from a huge search space, quickly. This algorithm is based upon the ant colony optimization technique and employees roulette wheel selection mechanism. To illustrate it more clearly, a program has been implemented which is based upon this algorithm, that presents the changing process of route iteration in a more intuitive way. In the event, we had find the optimal path between hundred cities and also calculate the distance between two cities.

Keywords: ant colony, optimization, travelling salesman problem, roulette wheel selection

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Authors: Audrey Ngambia, Ondrej Masek, Valentina Erastova

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Biochar is an amorphous carbon-rich material generated from the pyrolysis of biomass with multifarious properties and functionality. Biochar has shown proven applications in the treatment of flue gas and organic and inorganic pollutants in soil and water/wastewater as a result of its multiple surface functional groups and porous structures. These properties have also shown potential in energy storage and carbon capture. The availability of diverse sources of biomass to produce biochar has increased interest in it as a sustainable and environmentally friendly material. The properties and porous structures of biochar vary depending on the type of biomass and high heat treatment temperature (HHT). Biochars produced at HHT between 400°C – 800°C generally have lower H/C and O/C ratios, higher porosities, larger pore sizes and higher surface areas with temperature. While all is known experimentally, there is little knowledge on the porous role structure and functional groups play on processes occurring at the atomistic scale, which are extremely important for the optimization of biochar for application, especially in the adsorption of gases. Atomistic simulations methods have shown the potential to generate such amorphous materials; however, most of the models available are composed of only carbon atoms or graphitic sheets, which are very dense or with simple slit pores, all of which ignore the important role of heteroatoms such as O, N, S and pore morphologies. Hence, developing realistic models that integrate these parameters are important to understand their role in governing adsorption mechanisms that will aid in guiding the design and optimization of biochar materials for target applications. In this work, molecular dynamics simulations in the isobaric ensemble are used to generate realistic biochar models taking into account experimentally determined H/C, O/C, N/C, aromaticity, micropore size range, micropore volumes and true densities of biochars. A pore generation approach was developed using virtual atoms, which is a Lennard-Jones sphere of varying van der Waals radius and softness. Its interaction via a soft-core potential with the biochar matrix allows the creation of pores with rough surfaces while varying the van der Waals radius parameters gives control to the pore-size distribution. We focused on microporosity, creating average pore sizes of 0.5 - 2 nm in diameter and pore volumes in the range of 0.05 – 1 cm3/g, which corresponds to experimental gas adsorption micropore sizes of amorphous porous biochars. Realistic biochar models with surface functionalities, micropore size distribution and pore morphologies were developed, and they could aid in the study of adsorption processes in confined micropores.

Keywords: biochar, heteroatoms, micropore size, molecular dynamics simulations, surface functional groups, virtual atoms

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Authors: E. Esra Kasapbaşı, Büşra Yıldırım

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Weak oxidizing radicals, such as alkyl peroxyl derivatives, react with carotenoids through hydrogen atom transfer to form neutral carotenoid radicals. Using the DFT method, it has been observed that s-cis-β-carotene is more stable than all-transforms. In the context of this study, an attempt is made to explain the reaction mechanism of the isomers of β-carotene, which exhibits antioxidant properties, with n-pentyl peroxide, one of the alkyl peroxyl molecules, using the Density Functional Theory (DFT) method. The cis and transforms of β-carotene are used in the study to determine which form is more reactive. For this purpose, Natural Bond Orbital (NBO) charges of all optimized structures are calculated, and electron transfer is determined by examining electron transitions between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO). Additionally, the radical character and reaction mechanism of β-carotene in a radical environment are attempted to be explained based on the calculations. The theoretical inclination of whether β-carotene in cis or transforms is more active in reaction is also discussed. All these calculations are performed in the gas phase using the Integral Equation Formalism Polarizable Continuum Model IEFPCM method with dichloromethane as the solvent.

Keywords: β-carotene, n-pentyl peroxyl radical, DFT, TD-DFT

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Authors: Mengying Du, Xiang Chen

Abstract:

‘villages-in-city’ is the unique product of rapid urbanization in China which embodies the contradiction between historical context and urbanization. This article mainly analyzes the corresponding strategy to the common problems such as urban texture, historical context, community structure, and industry pattern during the regeneration of ‘villages-in-city’ of Luojiazhuang. Taking government investment, community demands, the trend of urban renewal and transformation models of the ‘villages-in-city’ into consideration, the author propose a mechanism to balance those factors, and to achieve mutual confirmation with the instance of Luojiazhuang.

Keywords: community demands, historical context, villages-in-city, urbanization

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Authors: Waleed A. El-Said, Dina M. Fouad, Mohamed H. Aly, Mohamed A. El-Gahami

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Green synthesis of nanomaterials has received increasing attention as an eco-friendly technology in materials science. Here, we have used two types of extractions from green tea leaf (i.e. total extraction and tannin extraction) as reducing agents for a rapid, simple and one step synthesis method of mesoporous silica nanoparticles (MSNPs)/iron oxide (Fe3O4) nanocomposite based on deposition of Fe3O4 onto MSNPs. MSNPs/Fe3O4 nanocomposite were characterized by X-ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy, energy dispersive X-ray, vibrating sample magnetometer, N2 adsorption, and high-resolution transmission electron microscopy. The average mesoporous silica particle diameter was found to be around 30 nm with high surface area (818 m2/gm). MSNPs/Fe3O4 nanocomposite was used for removing lindane pesticide (an environmental hazard material) from aqueous solutions. Fourier transform infrared, UV-vis, High-performance liquid chromatography and gas chromatography techniques were used to confirm the high ability of MSNPs/Fe3O4 nanocomposite for sensing and capture of lindane molecules with high sorption capacity (more than 89%) that could develop a new eco-friendly strategy for detection and removing of pesticide and as a promising material for water treatment application.

Keywords: green synthesis, mesoporous silica, magnetic iron oxide NPs, adsorption Lindane

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Authors: Mohammad H. Al-Sayah, Khalid Jarrah, Soleiman Hisaindee

Abstract:

Hydrophobic sorbents are usually used to remove oil spills from water surfaces. In this study, the hydrophilic fibers of natural cotton were chemically modified with a solvent-free process to modify them into hydrophobic fibers that can remove oil from water surfaces. The cellulose-based fibers of cotton were reacted with trichlorosilanes through gas-solid reaction in a dry chamber. Cotton fibers were exposed to vapors of four different chloroalkylsilanes at room temperature for 24 hours. The chlorosilanes were namely trichloromethylsilane, dichlorodimethyl silane, butyltrichlorosilane, and trichloro (3,3,3-trifluoropropyl) silane. The modified cotton fibers were characterized by IR-spectroscopy, thermogravimetric analysis (TGA) and Scanning Electron Microscopy/Energy Dispersive X-Ray Spectroscopy (SEM-EDS). The degree of substitution for each of the grafted alkyl groups was in the range between 0.1 and 0.3 per glucose residue. As a result of sialylation, the cotton fibers became hydrophobic; this was reflected by water contact-angle measurements of the fibers which increased from zero for the unmodified cotton to above 100 degrees for the modified fibers. In addition, the adsorption capacity of the fibers for oil from water surfaces increased by about five times that of the unmodified cotton reaching 18 g oil/g of cotton modified by dimethyl substituted silyl ethers. The optimal fiber-oil contact time and temperature for adsorption were 10 mins at 25°C, respectively. Therefore, the efficacy of cotton fibers to remove oil spills from contaminated water surfaces was significantly enhanced by using a simple solvent-free and environment-friendly process.

Keywords: gas-solid silyl reaction, modified cellulose, solvent-free, oil pollution, cotton

Procedia PDF Downloads 149