Search results for: optimized piled raft foundation

Authors: Muftah H. El-Naas, Ameera F. Mohammad, Mabruk I. Suleiman, Mohamed Al Musharfy, Ali H. Al-Marzouqi

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CO₂ capture and storage technologies play a significant role in contributing to the control of climate change through the reduction of carbon dioxide emissions into the atmosphere. The present study evaluates and optimizes CO₂ capture through a process, where carbon dioxide is passed into pH adjusted high salinity water and reacted with sodium chloride to form a precipitate of sodium bicarbonate. This process is based on a modified Solvay process with higher CO₂ capture efficiency, higher sodium removal, and higher pH level without the use of ammonia. The process was tested in a bubble column semi-batch reactor and was optimized using response surface methodology (RSM). CO₂ capture efficiency and sodium removal were optimized in terms of major operating parameters based on four levels and variables in Central Composite Design (CCD). The operating parameters were gas flow rate (0.5–1.5 L/min), reactor temperature (10 to 50 ^oC), buffer concentration (0.2-2.6%) and water salinity (25-197 g NaCl/L). The experimental data were fitted to a second-order polynomial using multiple regression and analyzed using analysis of variance (ANOVA). The optimum values of the selected variables were obtained using response optimizer. The optimum conditions were tested experimentally using desalination reject brine with salinity ranging from 65,000 to 75,000 mg/L. The CO₂ capture efficiency in 180 min was 99% and the maximum sodium removal was 35%. The experimental and predicted values were within 95% confidence interval, which demonstrates that the developed model can successfully predict the capture efficiency and sodium removal using the modified Solvay method.

Keywords: CO2 capture, water desalination, Response Surface Methodology, bubble column reactor

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Authors: Gong Zhilin, Jing Yang, Jian Yin

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The purpose of this paper is to develop a novel system for credit card fraud detection based on sequential modeling of data using hybrid deep learning models. The projected model encapsulates five major phases are pre-processing, imbalance-data handling, feature extraction, optimal feature selection, and fraud detection with an ensemble classifier. The collected raw data (input) is pre-processed to enhance the quality of the data through alleviation of the missing data, noisy data as well as null values. The pre-processed data are class imbalanced in nature, and therefore they are handled effectively with the K-means clustering-based SMOTE model. From the balanced class data, the most relevant features like improved Principal Component Analysis (PCA), statistical features (mean, median, standard deviation) and higher-order statistical features (skewness and kurtosis). Among the extracted features, the most optimal features are selected with the Self-improved Arithmetic Optimization Algorithm (SI-AOA). This SI-AOA model is the conceptual improvement of the standard Arithmetic Optimization Algorithm. The deep learning models like Long Short-Term Memory (LSTM), Convolutional Neural Network (CNN), and optimized Quantum Deep Neural Network (QDNN). The LSTM and CNN are trained with the extracted optimal features. The outcomes from LSTM and CNN will enter as input to optimized QDNN that provides the final detection outcome. Since the QDNN is the ultimate detector, its weight function is fine-tuned with the Self-improved Arithmetic Optimization Algorithm (SI-AOA).

Keywords: credit card, data mining, fraud detection, money transactions

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Authors: K. Sridhar Reddy, M. Amaranatha Reddy, Nilanjan Mitra

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Short paneled concrete pavement (SPCP) with shorter panel size can be an alternative to the conventional jointed plain concrete pavements (JPCP) at the same cost as the asphalt pavements with all the advantages of concrete pavement with reduced thickness, less chance of mid-slab cracking and or dowel bar locking so common in JPCP. Cast-in-situ short concrete panels (short slabs) laid on a strong foundation consisting of a dry lean concrete base (DLC), and cement treated subbase (CTSB) will reduce the thickness of the concrete slab to the order of 180 mm to 220 mm, whereas JPCP was with 280 mm for the same traffic. During the construction of SPCP test sections on two Indian National Highways (NH), it was observed that the joints remain uncracked after a year of traffic. The undoweled and uncracked joints load transfer variability and joint behavior are of interest with anticipation on its long-term performance of the SPCP. To investigate the effects of undoweled and uncracked joints on short slabs, the present study was conducted. A multilayer linear elastic analysis using 3D finite element package for different panel sizes with different thicknesses resting on different types of solid elastic foundation with and without temperature gradient was developed. Surface deflections were obtained from 3D FE model and validated with measured field deflections from falling weight deflectometer (FWD) test. Stress analysis indicates that flexural stresses in short slabs are decreased with a decrease in panel size and increase in thickness. Detailed evaluation of stress analysis with the effects of curling behavior, the stiffness of the base layer and a variable degree of load transfer, is underway.

Keywords: joint behavior, short slabs, uncracked joints, undoweled joints, 3D numerical simulation

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Authors: I. Berger, N. Machour, F. Portet-Koltalo

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Polycyclic aromatic hydrocarbons (PAHs) are toxic and carcinogenic pollutants produced in majority by incomplete combustion processes in industrialized and urbanized areas. After being emitted in atmosphere, these persistent contaminants are deposited to soils or sediments. Even if persistent, some can be partially degraded (photodegradation, biodegradation, chemical oxidation) and they lead to oxygenated metabolites (oxy-PAHs) which can be more toxic than their parent PAH. Oxy-PAHs are less measured than PAHs in sediments and this study aims to compare different analytical tools in order to extract and quantify a mixture of four hydroxylated PAHs (OH-PAHs) and four carbonyl PAHs (quinones) in sediments. Methodologies: Two analytical systems – HPLC with on-line UV and fluorescence detectors (HPLC-UV-FLD) and GC coupled to a mass spectrometer (GC-MS) – were compared to separate and quantify oxy-PAHs. Microwave assisted extraction (MAE) was optimized to extract oxy-PAHs from sediments. Results: First OH-PAHs and quinones were analyzed in HPLC with on-line UV and fluorimetric detectors. OH-PAHs were detected with the sensitive FLD, but the non-fluorescent quinones were detected with UV. The limits of detection (LOD)s obtained were in the range (2-3)×10-4 mg/L for OH-PAHs and (2-3)×10-3 mg/L for quinones. Second, even if GC-MS is not well adapted to the analysis of the thermodegradable OH-PAHs and quinones without any derivatization step, it was used because of the advantages of the detector in terms of identification and of GC in terms of efficiency. Without derivatization, only two of the four quinones were detected in the range 1-10 mg/L (LODs=0.3-1.2 mg/L) and LODs were neither very satisfying for the four OH-PAHs (0.18-0.6 mg/L). So two derivatization processes were optimized, comparing to literature: one for silylation of OH-PAHs, one for acetylation of quinones. Silylation using BSTFA/TCMS 99/1 was enhanced using a mixture of catalyst solvents (pyridine/ethyle acetate) and finding the appropriate reaction duration (5-60 minutes). Acetylation was optimized at different steps of the process, including the initial volume of compounds to derivatize, the added amounts of Zn (0.1-0.25 g), the nature of the derivatization product (acetic anhydride, heptafluorobutyric acid…) and the liquid/liquid extraction at the end of the process. After derivatization, LODs were decreased by a factor 3 for OH-PAHs and by a factor 4 for quinones, all the quinones being now detected. Thereafter, quinones and OH-PAHs were extracted from spiked sediments using microwave assisted extraction (MAE) followed by GC-MS analysis. Several mixtures of solvents of different volumes (10-25 mL) and using different extraction temperatures (80-120°C) were tested to obtain the best recovery yields. Satisfactory recoveries could be obtained for quinones (70-96%) and for OH-PAHs (70-104%). Temperature was a critical factor which had to be controlled to avoid oxy-PAHs degradation during the MAE extraction process. Conclusion: Even if MAE-GC-MS was satisfactory to analyze these oxy-PAHs, MAE optimization has to be carried on to obtain a most appropriate extraction solvent mixture, allowing a direct injection in the HPLC-UV-FLD system, which is more sensitive than GC-MS and does not necessitate a previous long derivatization step.

Keywords: derivatizations for GC-MS, microwave assisted extraction, on-line HPLC-UV-FLD, oxygenated PAHs, polluted sediments

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Authors: Pramod Jagtap, Kisan Jadhav, Neha Dand

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Risperidone (RISP) is an antipsychotic agent and has low water solubility and nontargeted delivery results in numerous side effects. Hence, an attempt was made to develop SLNs hydrogel for intranasal delivery of RISP to achieve maximum bioavailability and reduction of side effects. RISP loaded SLNs composed of 1.65% (w/v) lipid mass were produced by high shear homogenization (HSH) coupled ultrasound (US) method using glyceryl monostearate (GMS) or Imwitor 900K (solid lipid). The particles were loaded with 0.2% (w/v) of the RISP & surface-tailored with a 2.02% (w/v) non-ionic surfactant Tween® 80. Optimization was done using 32 factorial design using Design Expert® software. The prepared SLNs dispersion incorporated into Polycarbophil AA1 hydrogel (0.5% w/v). The final gel formulation was evaluated for entrapment efficiency, particle size, rheological properties, X ray diffraction, in vitro diffusion, ex vivo permeation using sheep nasal mucosa and histopathological studies for nasocilliary toxicity. The entrapment efficiency of optimized SLNs was found to be 76 ± 2 %, polydispersity index <0.3., particle size 278 ± 5 nm. This optimized batch was incorporated into hydrogel. The pH was found to be 6.4 ± 0.14. The rheological behaviour of hydrogel formulation revealed no thixotropic behaviour. In histopathology study, there was no nasocilliary toxicity observed in nasal mucosa after ex vivo permeation. X-ray diffraction data shows drug was in amorphous form. Ex vivo permeation study shows controlled release profile of drug.

Keywords: ex vivo, particle size, risperidone, solid lipid nanoparticles

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Authors: Ameer A. Jebur, William Atherton, Rafid M. Alkhaddar, Edward Loffill

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Superstructures like offshore platforms, tall buildings, transition towers, skyscrapers and bridges are normally designed to resist compression, uplift and lateral forces from wind waves, negative skin friction, ship impact and other applied loads. Better understanding and the precise simulation of the response of batter piles under the action of independent uplift loads is a vital topic and an area of active research in the field of geotechnical engineering. This paper investigates the use of finite element code (FEC) to examine the behaviour of model batter piles penetrated in dense sand, subjected to pull-out pressure by means of numerical modelling. The concept of the Winkler Model (beam on elastic foundation) has been used in which the interaction between the pile embedded depth and adjacent soil in the bearing zone is simulated by nonlinear p-y curves. The analysis was conducted on different pile slenderness ratios (lc⁄d) ranging from 7.5, 15.22 and 30 respectively. In addition, the optimum batter angle for a model steel pile penetrated in dense sand has been chosen to be 20° as this is the best angle for this simulation as demonstrated by other researcher published in literature. In this numerical analysis, the soil response is idealized as elasto-plastic and the model piles are described as elastic materials for the purpose of simulation. The results revealed that the applied loads affect the pullout pile capacity as well as the lateral pile response for dense sand together with varying shear strength parameters linked to the pile critical depth. Furthermore, the pile pull-out capacity increases with increasing the pile aspect ratios.

Keywords: slenderness ratio, soil-pile interaction, winkler model (beam on elastic foundation), pull-out capacity

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Authors: Rolando Barradas, Salviano Soares, António Valente, José Alberto Lencastre, Paulo Oliveira

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This article reviews the Ant Colony Optimization, a nature-inspired algorithm, and its implementation in the Scratch/m-Block programming environment. The Ant Colony Optimization is a part of Swarm Intelligence-based algorithms and is a subset of biological-inspired algorithms. Starting with a problem in which one has a maze and needs to find its path to the center and return to the starting position. This is similar to an ant looking for a path to a food source and returning to its nest. Starting with the implementation of a simple wall follower simulator, the proposed solution uses a dynamic graphical interface that allows young students to observe the ants’ movement while the algorithm optimizes the routes to the maze’s center. Things like interface usability, Data structures, and the conversion of algorithmic language to Scratch syntax were some of the details addressed during this implementation. This gives young students an easier way to understand the computational concepts of sequences, loops, parallelism, data, events, and conditionals, as they are used through all the implemented algorithms. Future work includes the simulation results with real contest mazes and two different pheromone update methods and the comparison with the optimized results of the winners of each one of the editions of the contest. It will also include the creation of a Digital Twin relating the virtual simulator with a real micromouse in a full-size maze. The first test results show that the algorithm found the same optimized solutions that were found by the winners of each one of the editions of the Micromouse contest making this a good solution for maze pathfinding.

Keywords: nature inspired algorithms, scratch, micromouse, problem-solving, computational thinking

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Authors: Minh-Phuong Ngoc Bui, Abdennour Abbas

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Microbial spoilage of food/drug has been a constant nuisance and an unavoidable problem throughout history that affects food/drug quality and safety in a variety of ways. A simple and rapid test of fungi and bacteria in food/drugs and environmental clinical samples is essential for proper management of contamination. A number of different techniques have been developed for detection and enumeration of foodborne microorganism including plate counting, enzyme-linked immunosorbent assay (ELISA), polymer chain reaction (PCR), nucleic acid sensor, electrical and microscopy methods. However, the significant drawbacks of these techniques are highly demand of operation skills and the time and cost involved. In this report, we introduce a rapid method for detection of bacteria and fungi in food/drug products using a specific interaction between a reducing agent (tris(2-carboxylethyl)phosphine (TCEP)) and the microbial surface proteins. The chemical reaction was transferred to a transduction system using gold nanoplates-enhanced chemiluminescence. We have optimized our nanoplates synthetic conditions, characterized the chemiluminescence parameters and optimized conditions for the microbial assay. The new detection method was applied for rapid detection of bacteria (E.coli sp. and Lactobacillus sp.) and fungi (Mucor sp.), with limit of detection as low as single digit cells per mL within 10 min using a portable luminometer. We expect our simple and rapid detection method to be a powerful alternative to the conventional plate counting and immunoassay methods for rapid screening of microorganisms in food/drug products.

Keywords: microorganism testing, gold nanoplates, chemiluminescence, reducing agents, luminol

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Authors: Mehrak Zargaryaeghoubi, Masood Hajali

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Drilled shafts are the most popular of deep foundations, because they have the capability that one single shaft can easily carry the entire load of a large column from a bridge or tall building. Drilled shaft may be an economical alternative to pile foundations because a pile cap is not needed, which not only reduces that expense, but also provides a rough surface in the border of soil and concrete to carry a more axial load. Due to the larger construction sizes of drilled shafts, they have an excellent axial load carrying capacity. Part of the axial load carrying capacity of the drilled shaft is resisted by the soil below the tip of the shaft which is tip resistance and the other part is resisted by the friction developed around the drilled shaft which is side resistance. The condition at the bottom of the excavation can affect the end bearing capacity of the drilled shaft. Also, type of the soil and size of the drilled shaft can affect the frictional resistance. The main loads applied on the drilled shafts are axial compressive loads. It is important to know how many percent of the maximum applied load will be shed inside friction and how much will be transferred to the base. The axial capacity of the drilled shaft foundation is influenced by the size of the drilled shaft, and soil characteristics. In this study, the effect of the size and soil characteristic will be investigated on the contribution of side resistance and end-bearing capacity. Also, the study presents a three-dimensional finite element modeling of a drilled shaft subjected to axial load using ANSYS. The top displacement and settlement of the drilled shaft are verified with analytical results. The soil profile is considered as Table 1 and for a drilled shaft with 7 ft diameter and 95 ft length the stresses in z-direction are calculated through the length of the shaft. From the stresses in z-direction through the length of the shaft the side resistance can be calculated and with the z-direction stress at the tip, the tip resistance can be calculated. The result of the side and tip resistance for this drilled shaft are compared with the analytical results.

Keywords: Drilled Shaft Foundation, size and soil characteristic, axial load capacity, Finite Element

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Authors: R. Ziaie Moayed, S. Taghvamanesh

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So far several methods by different researchers have been developed in order to calculate the bearing capacity factors of foundations and retaining walls. In this paper, the bearing capacity factor Ny (shape factor) for different types of foundation have been investigated. The formula for bearing capacity on c–φ–γ soil can still be expressed by Terzaghi’s equation except that the bearing capacity factor Ny depends on the surcharge ratio, and friction angle φ. Many empirical definitions have been used for measurement of the bearing capacity factors N

Keywords: bearing capacity, bearing capacity factor Nγ, irregular foundations, shape factor

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Authors: Rachel P. Vasconcellos

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The Russian constructivism is usually enshrined in history as another ''modernist ism'', that is, as an artistic phenomenon related to the early twentieth century‘s zeitgeist. What we aim in this essay is to analyze the constructivist movement not over the Art History field neither through the aesthetic debate, but through a geographical critical theory, taking the main idea of construction in the concrete sense of production of space. Seen from the perspective of the critique of space, the constructivist production is presented as a plan of totality, designed as socialist society‘s spatiality, contemplating and articulating all its scalar levels: the objects of everyday life, the building, the city and the territory. The constructivist avant-garde manifests a geographical ideology, launching the foundation‘s basis of modern planning ideology. Taken in its political sense, the artistic avant-garde of the Russian Revolution intended to anticipate the forms of a social future already put in progress: their plastic research pointed to new formal expressions to revolutionary contents. With the foundation of new institutions under a new State, it was given to the specialized labor of artists, architects, and planners the task of designing the socialist society, based on the thesis of scientific socialism. Their projects were developed under the politico-economics imperatives to the Soviet modernization – that is: the structural needs of industrialization and inclusion of all people in the productive work universe. This context shapes the creative atmosphere of the constructivist avant-garde, which uses the methods of engineering to the transform everyday life. Architecture, urban planning, and state planning integrated must then operate as spatial arrangement morphologically able to produce socialist life. But due to the intrinsic contradictions of the process, the rational and geometric aesthetic of the City-Machine appears, finally, as an image of a scientific socialist utopia.

Keywords: city-machine, critique of space, production of space, soviet territorialization

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Authors: Payman Tajalli, Steven Segal

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Applied ethics is an area of ethics which is looked upon most favorably as the most appropriate and useful for educational purposes; after all if ethics finds no application would any investment of time, effort and finance by the educational institutions be warranted? The current approaches to ethics in business and management often entail appealing to various types of moral theories and to this end almost every major philosophical approach has been enlisted. In this paper, we look at ethics through the philosophy of Emmanuel Levinas to argue that since ethics is ‘first philosophy’ it can neither be rule-based nor rule-governed, not something that can be worked out first and then applied to a given situation, hence the overwhelming emphasis on ‘applied ethics’ as a field of study in business and management education is unjustified. True ethics is not applied ethics. This assertion does not mean that teaching ethical theories and philosophies need to be abandoned rather it is the acceptance of the fact that an increase in cognitive awareness of such theories and ethical models and frameworks, or the mastering of techniques and procedures for ethical decision making, will not affect the desired ethical transformation in our students. Levinas himself argued for an ethics without a foundation, not one that required us to go ‘beyond good and evil’ as Nietzsche contended, rather an ethics which necessitates going ‘before good and evil'. Such an ethics does not provide us with a set of methods or techniques or a decision tree that enable us determine the rightness of an action and what we ought to do, rather it is about a way of being, an ethical posture or approach one takes in the inter-subjective relationship with the other that holds the promise of ethical conduct. Ethics in this Levinasian sense then is one of infinite and unconditional responsibility for the other person in relationship, an ethics which is not subject to negotiation, calculation or reciprocity, and as such it could neither be applied nor taught through conventional pedagogy with its focus on knowledge transfer from the teacher to student, and to this end Levinas offers a non-maieutic, non-conventional approach to pedagogy. The paper concludes that from a Levinasian perspective on ethics and education, we may need to guide our students to move away from the clear and objective professionalism of the management and applied ethics towards the murky individual spiritualism. For Levinas, this is ‘the Copernican revolution’ in ethics.

Keywords: business ethics, ethics education, Levinas, maieutic teaching, ethics without foundation

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Authors: Innocent Uzougbo Onwuegbuzie

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Wireless Sensor Networks (WSNs) are crucial for numerous applications, yet they face significant challenges due to resource constraints such as limited power and memory. Traditional routing algorithms like Dijkstra, Ad hoc On-Demand Distance Vector (AODV), and Bellman-Ford, while effective in path establishment and discovery, are not optimized for the unique demands of WSNs due to their large memory footprint and power consumption. This paper introduces the Adaptive Energy-Aware Routing (AEAR) model, a solution designed to address these limitations. AEAR integrates reactive route discovery, localized decision-making using geographic information, energy-aware metrics, and dynamic adaptation to provide a robust and efficient routing strategy. We present a detailed comparative analysis using a dataset of 50 sensor nodes, evaluating power consumption, memory footprint, and path cost across AEAR, Dijkstra, AODV, and Bellman-Ford algorithms. Our results demonstrate that AEAR significantly reduces power consumption and memory usage while optimizing path weight. This improvement is achieved through adaptive mechanisms that balance energy efficiency and link quality, ensuring prolonged network lifespan and reliable communication. The AEAR model's superior performance underlines its potential as a viable routing solution for energy-constrained WSN environments, paving the way for more sustainable and resilient sensor network deployments.

Keywords: wireless sensor networks (WSNs), adaptive energy-aware routing (AEAR), routing algorithms, energy, efficiency, network lifespan

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Authors: Rajinikanth Siddalingam, Poonguzhali Subramanian

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The present study aims to prepare and evaluate the self-nano emulsifying drug delivery (SNEDDS) system to enhance the dissolution rate of a poorly soluble drug dutasteride. The formulation was prepared using capryol PGMC, Cremophor EL, and polyethylene glycol (PEG) 400 as oil, surfactant and co-surfactant, respectively. The pseudo-ternary phase diagrams with presence and absence of drug were plotted to find out the nano emulsification range and also to evaluate the effect of dutasteride on the emulsification behavior of the phases. Prepared SNEDDS formulations were evaluated for its particle size distribution, nano emulsifying properties, robustness to dilution, self-emulsification time, turbidity measurement, drug content and in-vitro dissolution. The optimized formulations are further evaluated for heating cooling cycle, centrifugation studies, freeze-thaw cycling, particle size distribution and zeta potential were carried out to confirm the stability of the formed SNEDDS formulations. The particle size, zeta potential and polydispersity index of the optimized formulation found to be 35.45 nm, -15.45 and 0.19, respectively. The in vitro results are revealed that the prepared formulation enhanced the dissolution rate of dutasteride significantly as compared with pure drug. The in vivo studies in was conducted using rats and the results are revealed that SNEDDS formulation has enhanced the bioavailability of dutasteride drug significantly as compared with raw drug. Based the results, it was concluded that the dutasteride-loaded SNEDDS shows potential to enhance the dissolution of dutasteride, thus improving the bioavailability and therapeutic effects.

Keywords: self-emulsifying drug delivery system, dutasteride, enhancement of bioavailability, dissolution enhancement

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Authors: Parth Gupta, Ujjawal Singh, Shashank Kumar, Mansi Chandra, Arnab Sarkar

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Microfluidic devices have emerged as indispensable tools across various scientific disciplines, offering precise control and manipulation of fluids at the microscale. Their efficacy in flow-based research, spanning engineering, chemistry, and biology, relies heavily on the geometric design of microfluidic channels. This work introduces a novel approach to optimise these channels through Response Surface Methodology (RSM), departing from the conventional practice of addressing one parameter at a time. Traditionally, optimising microfluidic channels involved isolated adjustments to individual parameters, limiting the comprehensive understanding of their combined effects. In contrast, our approach considers the simultaneous impact of multiple parameters, employing RSM to efficiently explore the complex design space. The outcome is an innovative microfluidic channel that consumes an optimal sample volume and minimises flow time, enhancing overall efficiency. The relevance of geometric parameter optimization in microfluidic channels extends significantly in biomedical engineering. The flow characteristics of porous materials within these channels depend on many factors, including fluid viscosity, environmental conditions (such as temperature and humidity), and specific design parameters like sample volume, channel width, channel length, and substrate porosity. This intricate interplay directly influences the performance and efficacy of microfluidic devices, which, if not optimized, can lead to increased costs and errors in disease testing and analysis. In the context of biomedical applications, the proposed approach addresses the critical need for precision in fluid flow. it mitigate manufacturing costs associated with trial-and-error methodologies by optimising multiple geometric parameters concurrently. The resulting microfluidic channels offer enhanced performance and contribute to a streamlined, cost-effective process for testing and analyzing diseases. A key highlight of our methodology is its consideration of the interconnected nature of geometric parameters. For instance, the volume of the sample, when optimized alongside channel width, length, and substrate porosity, creates a synergistic effect that minimizes errors and maximizes efficiency. This holistic optimization approach ensures that microfluidic devices operate at their peak performance, delivering reliable results in disease testing. A key highlight of our methodology is its consideration of the interconnected nature of geometric parameters. For instance, the volume of the sample, when optimized alongside channel width, length, and substrate porosity, creates a synergistic effect that minimizes errors and maximizes efficiency. This holistic optimization approach ensures that microfluidic devices operate at their peak performance, delivering reliable results in disease testing. A key highlight of our methodology is its consideration of the interconnected nature of geometric parameters. For instance, the volume of the sample, when optimized alongside channel width, length, and substrate porosity, creates a synergistic effect that minimizes errors and maximizes efficiency. This holistic optimization approach ensures that microfluidic devices operate at their peak performance, delivering reliable results in disease testing.

Keywords: microfluidic device, minitab, statistical optimization, response surface methodology

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Authors: A. Ghanbari Mardasi, N. Wu, C. Wu

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In this study, a spatial wavelet-based crack localization technique for a thick beam is presented. Wavelet scale in spatial wavelet transformation is optimized to enhance crack detection sensitivity. A windowing function is also employed to erase the edge effect of the wavelet transformation, which enables the method to detect and localize cracks near the beam/measurement boundaries. Theoretical model and vibration analysis considering the crack effect are first proposed and performed in MATLAB based on the Timoshenko beam model. Gabor wavelet family is applied to the beam vibration mode shapes derived from the theoretical beam model to magnify the crack effect so as to locate the crack. Relative wavelet coefficient is obtained for sensitivity analysis by comparing the coefficient values at different positions of the beam with the lowest value in the intact area of the beam. Afterward, the optimal wavelet scale corresponding to the highest relative wavelet coefficient at the crack position is obtained for each vibration mode, through numerical simulations. The same procedure is performed for cracks with different sizes and positions in order to find the optimal scale range for the Gabor wavelet family. Finally, Hanning window is applied to different vibration mode shapes in order to overcome the edge effect problem of wavelet transformation and its effect on the localization of crack close to the measurement boundaries. Comparison of the wavelet coefficients distribution of windowed and initial mode shapes demonstrates that window function eases the identification of the cracks close to the boundaries.

Keywords: edge effect, scale optimization, small crack locating, spatial wavelet

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Authors: Ghaem Zamani, Farveh Aghaye Nezhad, Amin Barari

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The installation process of caissons has usually been a challenging step in the design phase, especially in the case of suction-assisted installation. The engineering practice for estimating the caisson penetration resistance is primarily controlled by the resistance governed by inner and outer skirt friction and the tip resistance. Different methods have been proposed in the literature to evaluate the above components, while the CPT-based methodology has attained notable popularity among others. In this method, two empirical coefficients are suggested, k𝒻 and kp, which relate the frictional resistance and tip resistance to the cone penetration resistance (q𝒸), respectively. A series of jacking installation and uninstallation experiments for different soil densities were carried out in the offshore geotechnical laboratory of Aalborg University, Denmark. The main goal of these tests was to find appropriate values for empirical coefficients of the CPT-based method for the buckets with large embedment ratio (i.e., d/D=1, where d is the skirt length and D is the diameter) and increased tip area penetrated into dense sand deposits. The friction resistance effects were isolated during the pullout experiments; hence, the k𝒻 was back-measured from the tests in the absence of tip resistance. The actuator force during jacking installation equals the sum of frictional resistance and tip resistance. Therefore, the tip resistance of the bucket is calculated by subtracting the back-measured frictional resistance from penetration resistance; hence the relevant coefficient kp would be achieved. The cone penetration test was operated at different points before and after each installation attempt to measure the cone penetration resistance (q𝒸), and the average value of q𝒸 is used for calculations. The experimental results of the jacking installation tests indicated that a larger friction area considerably increased the penetration resistance; however, this effect was completely diminished when foundation suction-assisted penetration was used. Finally, the values measured for the empirical coefficient of the CPT-based method are compared with the highest expected and most probable values suggested by DNV(1992) for uniform thickness buckets.

Keywords: suction caisson, offshore geotechnics, cone penetration test, wind turbine foundation

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Authors: Partha Sarathi Nayek, Abhiparna Dasgupta, Maheshreddy Gade

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Earth retaining structure plays a vital role in stabilizing unstable road cuts and slopes in the mountainous region. The retaining structures located in seismically active regions like the Himalayas may experience moderate to severe earthquakes. An earthquake produces two kinds of ground motion: permanent quasi-static displacement (fault rapture) on the fault rupture plane and transient vibration, traveling a long distance. There has been extensive research work to understand the dynamic behavior of retaining structures subjected to transient ground motions. However, understanding the effect caused by fault rapture phenomena on retaining structures is limited. The presence of shallow crustal active faults and natural slopes in the Himalayan region further highlights the need to study the response of retaining structures subjected to fault rupture phenomena. In this paper, an attempt has been made to understand the dynamic response of the cantilever retaining wall subjected to surface fault rupture. For this purpose, a 2D finite element model consists of a retaining wall, backfill and foundation have been developed using Abaqus 6.14 software. The backfill and foundation material are modeled as per the Mohr-Coulomb failure criterion, and the wall is modeled as linear elastic. In this present study, the interaction between backfill and wall is modeled as ‘surface-surface contact.’ The entire simulation process is divided into three steps, i.e., the initial step, gravity load step, fault rupture step. The interaction property between wall and soil and fixed boundary condition to all the boundary elements are applied in the initial step. In the next step, gravity load is applied, and the boundary elements are allowed to move in the vertical direction to incorporate the settlement of soil due to the gravity load. In the final step, surface fault rupture has been applied to the wall-backfill system. For this purpose, the foundation is divided into two blocks, namely, the hanging wall block and the footwall block. A finite fault rupture displacement is applied to the hanging wall part while the footwall bottom boundary is kept as fixed. Initially, a numerical analysis is performed considering the reverse fault mechanism with a dip angle of 45°. The simulated result is presented in terms of contour maps of permanent displacements of the wall-backfill system. These maps highlighted that surface fault rupture can induce permanent displacement in both horizontal and vertical directions, which can significantly influence the dynamic behavior of the wall-backfill system. Further, the influence of fault mechanism, dip angle, and surface fault rupture position is also investigated in this work.

Keywords: surface fault rupture, retaining wall, dynamic response, finite element analysis

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Authors: Aminah Salim, Idrees Ahmed Nasir, Abdul Qayyum Rao, Muhammad Ali, Muhammad Sohail Anjum, Ayesha Hameed, Bushra Tabassum, Anwar Khan, Arfan Ali, Mariyam Zameer, Tayyab Husnain

Abstract:

Risk assessment of transgenic herbicide tolerant sugarcane having CEMB codon optimized cp4EPSPS gene was done in present study. Fifteen days old chicks taken from K&Ns Company were randomly assorted into four groups with eight chicks in each group namely control chicken group fed with commercial diet, non-transgenic group fed with non-experimental sugarcane and transgenic group fed with transgenic sugarcane with minimum and maximum level. Body weights, biochemical analysis for Urea, alkaline phosphatase, alanine transferase, aspartate transferase, creatinine and bilirubin determination and histological examination of chicks fed with four types of feed was taken at fifteen days interval and no significant difference was observed in body weight biochemical and histological studies of all four groups. Protein isolated from the serum sample was analyzed through dipstick and SDS-PAGE, showing the absence of transgene protein in the serum sample of control and experimental groups. Moreover the amplification of cp4EPSPS gene with gene specific primers of DNA isolated from chicks blood and also from commercial diet was done to determine the presence and mobility of any nucleotide fragment of the transgene in/from feed and no amplification was obtained in feed as well as in blood extracted DNA of any group. Also no mRNA expression of cp4EPSPS gene was obtained in any tissue of four groups of chicks. From the results it is clear that there is no deleterious or harmful effect of the CEMB codon optimized transgenic cp4EPSPS sugarcane on the chicks health.

Keywords: chicks, cp4EPSPS, glyphosate, sugarcane

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Authors: Janaina Camile Pasqual Lofhagen, David Savarese, Veronika Vazhnik

Abstract:

The urgency of the climate crisis requires both innovation and practicality. The energy transition framework allows industry to deliver resilient cities, enhance adaptability to change, pursue energy objectives such as growth or efficiencies, and increase renewable energy. This paper investigates a real-world application perspective for the use of biogas in Brazil and the U.S.. It will examine interventions to provide a foundation of infrastructure, as well as the tangible benefits for policy-makers crafting law and providing incentives.

Keywords: resilience, vulnerability, risks, biogas, sustainability.

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Authors: Walter Vera-Ortega, Idoia Busnadiego, Sam J. Wilson

Abstract:

Introduction: Human Immunodeficiency Virus type 1 (HIV-1) is responsible for the acquired immunodeficiency syndrome (AIDS), a leading cause of death worldwide infecting millions of people each year. Despite intensive research in vaccine development, therapies against HIV-1 infection are not curative, and the huge genetic variability of HIV-1 challenges to drug development. Current animal models for HIV-1 research present important limitations, impairing the progress of in vivo approaches. Macaques require a CD8+ depletion to progress to AIDS, and the maintenance cost is high. Mice are a cheaper alternative but need to be 'humanized,' and breeding is not possible. The development of an HIV-1 clone able to replicate in mice is a challenging proposal. The lack of human co-factors in mice impedes the function of the HIV-1 accessory proteins, Tat and Rev, hampering HIV-1 replication. However, Tat and Rev function can be replaced by constitutive/chimeric promoters, codon-optimized proteins and the constitutive transport element (CTE), generating a novel HIV-1 clone able to replicate in mice without disrupting the amino acid sequence of the virus. By minimally manipulating the genomic 'identity' of the virus, we propose the generation of an HIV-1 clone able to replicate in mice to assist in antiviral drug development. Methods: i) Plasmid construction: The chimeric promoters and CTE copies were cloned by PCR using lentiviral vectors as templates (pCGSW and pSIV-MPCG). Tat mutants were generated from replication competent HIV-1 plasmids (NHG and NL4-3). ii) Infectivity assays: Retroviral vectors were generated by transfection of human 293T cells and murine NIH 3T3 cells. Virus titre was determined by flow cytometry measuring GFP expression. Human B-cells (AA-2) and Hela cells (TZMbl) were used for infectivity assays. iii) Protein analysis: Tat protein expression was determined by TZMbl assay and HIV-1 capsid by western blot. Results: We have determined that NIH 3T3 cells are able to generate HIV-1 particles. However, they are not infectious, and further analysis needs to be performed. Codon-optimized HIV-1 constructs are efficiently made in 293T cells in a Tat and Rev independent manner and capable of packaging a competent genome in trans. CSGW is capable of generating infectious particles in the absence of Tat and Rev in human cells when 4 copies of the CTE are placed preceding the 3’LTR. HIV-1 Tat mutant clones encoding different promoters are functional during the first cycle of replication when Tat is added in trans. Conclusion: Our findings suggest that the development of an HIV-1 Tat-Rev independent clone is challenging but achievable aim. However, further investigations need to be developed prior presenting our HIV-1 clone as a candidate model for research.

Keywords: codon-optimized, constitutive transport element, HIV-1, long terminal repeats, research model

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Authors: Abdulsalam A. Al-Tamimi, Chris Peach, Paulo Rui Fernandes, Paulo J. Bartolo

Abstract:

Bone fixation implants currently used to treat traumatic fractured bones and to promote fracture healing are built with biocompatible metallic materials such as stainless steel, cobalt chromium and titanium and its alloys (e.g., CoCrMo and Ti6Al4V). The noticeable stiffness mismatch between current metallic implants and host bone associates with negative outcomes such as stress shielding which causes bone loss and implant loosening leading to deficient fracture treatment. This paper, part of a major research program to design the next generation of bone fixation implants, describes the combined use of three-dimensional (3D) topology optimization (TO) and additive manufacturing powder bed technology (Electron Beam Melting) to redesign and fabricate the plates based on the current standard one (i.e., locking compression plate). Topology optimization is applied with an objective function to maximize the stiffness and constraint by volume reductions (i.e., 25-75%) in order to obtain optimized implant designs with reduced stress shielding phenomenon, under different boundary conditions (i.e., tension, bending, torsion and combined loads). The stiffness of the original and optimised plates are assessed through a finite-element study. The TO results showed actual reduction in the stiffness for most of the plates due to the critical values of volume reduction. Additionally, the optimized plates fabricated using powder bed techniques proved that the integration between the TO and additive manufacturing presents the capability of producing stiff reduced plates with acceptable tolerances.

Keywords: additive manufacturing, locking compression plate, finite element, topology optimization

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Authors: Choukri Lekbir, Mira Mokhtari

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Hydrogen-Materials interaction and mechanisms can be modeled at nano scale by quantum methods. In this work, the effect of hydrogen on the electronic properties of a cluster material model «nickel» has been studied by using of density functional theoretical (DFT) method. Two types of clusters are optimized: Nickel and hydrogen-nickel system. In the case of nickel clusters (n = 1-6) without presence of hydrogen, three types of electronic structures (neutral, cationic and anionic), have been optimized according to three basis sets calculations (B3LYP/LANL2DZ, PW91PW91/DGDZVP2, PBE/DGDZVP2). The comparison of binding energies and bond lengths of the three structures of nickel clusters (neutral, cationic and anionic) obtained by those basis sets, shows that the results of neutral and anionic nickel clusters are in good agreement with the experimental results. In the case of neutral and anionic nickel clusters, comparing energies and bond lengths obtained by the three bases, shows that the basis set PBE/DGDZVP2 is most suitable to experimental results. In the case of anionic nickel clusters (n = 1-6) with presence of hydrogen, the optimization of the hydrogen-nickel (anionic) structures by using of the basis set PBE/DGDZVP2, shows that the binding energies and bond lengths increase compared to those obtained in the case of anionic nickel clusters without the presence of hydrogen, that reveals the armor effect exerted by hydrogen on the electronic structure of nickel, which due to the storing of hydrogen energy within nickel clusters structures. The comparison between the bond lengths for both clusters shows the expansion effect of clusters geometry which due to hydrogen presence.

Keywords: binding energies, bond lengths, density functional theoretical, geometry optimization, hydrogen energy, nickel cluster

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Authors: Matthew I. Bellgard

Abstract:

The field of bioinformatics has made, and continues to make, substantial progress and contributions to life science research and development. However, this paper contends that a systems approach integrates bioinformatics activities for any project in a defined manner. The application of critical control points in this bioinformatics systems approach may be useful to identify and evaluate points in a pathway where specified activity risk can be reduced, monitored and quality enhanced.

Keywords: bioinformatics, food security, personalized medicine, systems approach

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Authors: Phakamani Xaba, Robert Huberts, Bilainu Oboirien

Abstract:

The present study was aimed at developing & comparing two neural-network-based predictive models to predict shelf-life/product age of South African margarine using free fatty acid (FFA), water droplet size (D3.3), water droplet distribution (e-sigma), moisture content, peroxide value (PV), anisidine valve (AnV) and total oxidation (totox) value as input variables to the model. Brick margarine products which had varying ages ranging from fresh i.e. week 0 to week 47 were sourced. The brick margarine products which had been stored at 10 & 25 °C and were characterized. JMP and MATLAB models to predict shelf-life/ margarine age were developed and their performances were compared. The key performance indicators to evaluate the model performances were correlation coefficient (CC), root mean square error (RMSE), and mean absolute percentage error (MAPE) relative to the actual data. The MATLAB-developed model showed a better performance in all three performance indicators. The correlation coefficient of the MATLAB model was 99.86% versus 99.74% for the JMP model, the RMSE was 0.720 compared to 1.005 and the MAPE was 7.4% compared to 8.571%. The MATLAB model was selected to be the most accurate, and then, the number of hidden neurons/ nodes was optimized to develop a single predictive model. The optimized MATLAB with 10 neurons showed a better performance compared to the models with 1 & 5 hidden neurons. The developed models can be used by margarine manufacturers, food research institutions, researchers etc, to predict shelf-life/ margarine product age, optimize addition of antioxidants, extend shelf-life of products and proactively troubleshoot for problems related to changes which have an impact on shelf-life of margarine without conducting expensive trials.

Keywords: margarine shelf-life, predictive modelling, neural networks, oil oxidation

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Authors: Priyanka Devi, Mohammad Muzzaffar Khan, G. Kalyan Kumar

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Liquefaction of saturated soils due to dynamic loading is an important and interesting area in the field of geotechnical earthquake engineering. When the soil liquefies, the structures built on it develops uneven settlements thereby producing cracks in the structure and weakening the foundation. The 1964 Alaskan Good Friday earthquake, the 1989 San Francisco earthquake and 2011 Tōhoku earthquake are some of the examples of liquefaction occurred due to an earthquake. To mitigate the effect of liquefaction, several methods such use of stone columns, increasing the vertical stress, compaction and removal of liquefiable soil are practiced. Grouting is one of those methods used to increase the strength of the foundation and develop resistance to liquefaction of soil without affecting the superstructure. In the present study, an attempt has been made to investigate the undrained cyclic behavior of locally available soil, stabilized by cement to mitigate the seismically induced soil liquefaction. The specimens of 75mm diameter and 150mm height were reconstituted in the laboratory using water sedimentation technique. A series of strain-controlled cyclic triaxial tests were performed on saturated soil samples followed by consolidation. The effects of amplitude, confining pressure and relative density on the dynamic behavior of sand was studied for soil samples with varying cement content. The results obtained from the present study on loose specimens and medium dense specimens indicate that (i) the higher the relative density, the more will be the liquefaction resistance, (ii) with increase of effective confining pressure, a decrease in developing of excess pore water pressure during cyclic loading was observed and (iii) sand specimens treated with cement showed reduced excess pore pressures and increased liquefaction resistance suggesting it as one of the mitigation methods.

Keywords: cyclic triaxial test, liquefaction, soil-cement stabilization, pore pressure ratio

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Authors: Saleh Gorji, Sahil Gulati, Ana Pakzad

Abstract:

Continuous electron diffraction tomography, also known as microcrystal electron diffraction (MicroED) or three-dimensional electron diffraction (3DED), is a powerful technique, which in combination with cryo-electron microscopy (cryo-ED), can provide atomic-scale 3D information about the crystal structure and composition of different classes of crystalline materials such as proteins, peptides, and small molecules. Unlike the well-established X-ray crystallography method, 3DED does not require large single crystals and can collect accurate electron diffraction data from crystals as small as 50 – 100 nm. This is a critical advantage as growing larger crystals, as required by X-ray crystallography methods, is often very difficult, time-consuming, and expensive. In most cases, specimens studied via 3DED method are electron beam sensitive, which means there is a limitation on the maximum amount of electron dose one can use to collect the required data for a high-resolution structure determination. Therefore, collecting data using a conventional scintillator-based fiber coupled camera brings additional challenges. This is because of the inherent noise introduced during the electron-to-photon conversion in the scintillator and transfer of light via the fibers to the sensor, which results in a poor signal-to-noise ratio and requires a relatively higher and commonly specimen-damaging electron dose rates, especially for protein crystals. As in other cryo-EM techniques, damage to the specimen can be mitigated if a direct detection camera is used which provides a high signal-to-noise ratio at low electron doses. In this work, we have used two classes of such detectors from Gatan, namely the K3® camera (a monolithic active pixel sensor) and Stela™ (that utilizes DECTRIS hybrid-pixel technology), to address this problem. The K3 is an electron counting detector optimized for low-dose applications (like structural biology cryo-EM), and Stela is also a counting electron detector but optimized for diffraction applications with high speed and high dynamic range. Lastly, data collection workflows, including crystal screening, microscope optics setup (for imaging and diffraction), stage height adjustment at each crystal position, and tomogram acquisition, can be one of the other challenges of the 3DED technique. Traditionally this has been all done manually or in a partly automated fashion using open-source software and scripting, requiring long hours on the microscope (extra cost) and extensive user interaction with the system. We have recently introduced Latitude® D in DigitalMicrograph® software, which is compatible with all pre- and post-energy-filter Gatan cameras and enables 3DED data acquisition in an automated and optimized fashion. Higher quality 3DED data enables structure determination with higher confidence, while automated workflows allow these to be completed considerably faster than before. Using multiple examples, this work will demonstrate how to direct detection electron counting cameras enhance 3DED results (3 to better than 1 Angstrom) for protein and small molecule structure determination. We will also show how Latitude D software facilitates collecting such data in an integrated and fully automated user interface.

Keywords: continuous electron diffraction tomography, direct detection, diffraction, Latitude D, Digitalmicrograph, proteins, small molecules

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Authors: Alireza Vahid, Santu Rana, Sunil Gupta, Pratibha Vellanki, Svetha Venkatesh, Thomas Dorin

Abstract:

Aluminum is the preferred material for lightweight applications and its alloys are constantly improving. The high strength 7xxx alloys have been extensively used for structural components in aerospace and automobile industries for the past 50 years. In the next decade, a great number of airplanes will be retired, providing an obvious source of valuable used metals and great demand for cost-effective methods to re-use these alloys. The design of proper aerospace alloys is primarily based on optimizing strength and ductility, both of which can be improved by controlling the additional alloying elements as well as heat treatment conditions. In this project, we explore the design of high-performance alloys with 7xxx as a base material. These designed alloys have to be optimized and improved to compare with modern 7xxx-series alloys and to remain competitive for aircraft manufacturing. Aerospace alloys are extremely complex with multiple alloying elements and numerous processing steps making optimization often intensive and costly. In the present study, we used Bayesian optimization algorithm, a well-known adaptive design strategy, to optimize this multi-variable system. An Al alloy was proposed and the relevant heat treatment schedules were optimized, using the tensile yield strength as the output to maximize. The designed alloy has a maximum yield strength and ultimate tensile strength of more than 730 and 760 MPa, respectively, and is thus comparable to the modern high strength 7xxx-series alloys. The microstructure of this alloy is characterized by electron microscopy, indicating that the increased strength of the alloy is due to the presence of a high number density of refined precipitates.

Keywords: aluminum alloys, Bayesian optimization, heat treatment, tensile properties

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Authors: Geeta Gahlawat, Ashok Kumar Srivastava

Abstract:

In the present study, a simple drain and fill protocol strategy of repeated batch was adopted for enhancement in polyhydroxyalkanoates (PHAs) production using alcaligenes latus DSM 1124. Repeated batch strategy helped in increasing the longevity of otherwise decaying culture in the bioreactor by supplementing fresh substrates during each cycle of repeated-batch. The main advantages of repeated batch are its ease of operation, enhancement of culture stability towards contamination, minimization of pre-culture effects and maintenance of organism at high growth rates. The cultivation of A. latus was carried out in 7 L bioreactor containing 4 L optimized nutrient medium and a comparison with the batch mode fermentation was done to evaluate the performance of repeated batch in terms of PHAs accumulation and productivity. The statistically optimized medium recipe consisted of: 25 g/L Sucrose, 2.8 g/L (NH4)2SO4, 3.25 g/L KH2PO4, 3.25 g/L Na2HPO4, 0.2 g/L MgSO4, 1.5 mL/L trace element solution. In this strategy, 20% (v/v) of the culture broth was removed from the reactor and supplemented with an equal volume of fresh medium when sucrose concentration inside the reactor decreased below 8 g/L. The fermenter was operated for three repeated batch cycles and fresh nutrient feeding was done at 27 h, 48 h, and 60 h. Repeated batch operation resulted in a total biomass of 27.89 g/L and PHAs concentration 20.55 g/L at the end of 69 h which was a marked improvement as compared to batch cultivation (8.71 g/L biomass and 6.24 g/L PHAs). This strategy demonstrated 3.3 fold and 1.8 fold increase in PHAs concentration and volumetric productivity, respectively as compared to batch cultivation. Repeated batch cultivation strategy had also the benefit of avoiding non-productive time period required for cleaning, refilling and sterilization of bioreactor, thereby increasing the overall volumetric productivity and making the entire process cost-effective too.

Keywords: alcaligenes, biodegradation, polyhydroxyalkanoates, repeated batch

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Authors: Vidula Shevade, B. J. Nagare, Sajeev Chacko

Abstract:

First principles simulation, meaning density functional theory (DFT) calculations with plane waves and pseudopotential, has become a prized technique in condensed matter theory. Nanoparticles (NP) have been known to possess good catalytic activities, especially for molecules such as CO, O₂, etc. Among the metal NPs, Aluminium based NPs are also widely known for their catalytic properties. Aluminium metal is a lightweight, excellent electrical, and thermal abundant chemical element in the earth’s crust. Aluminium NPs, when added to solid rocket fuel, help improve the combustion speed and considerably increase combustion heat and combustion stability. Adding aluminium NPs into normal Al/Al₂O₃ powder improves the sintering processes of the ceramics, with high heat transfer performance, increased density, and enhanced thermal conductivity of the sinter. We used VASP and Gaussian 0₃ package to compute the geometries, electronic structure, and bonding properties of Al₁₂Ni as well as its interaction with O₂ and CO molecules. Several MD simulations were carried out using VASP at various temperatures from which hundreds of structures were optimized, leading to 24 unique structures. These structures were then further optimized through a Gaussian package. The lowest energy structure of Al₁₂Ni has been reported to be a singlet. However, through our extensive search, we found a triplet state to be lower in energy. In our structure, the Ni atom is found to be on the surface, which gives the non-zero magnetic moment. Incidentally, O2 and CO molecules are also triplet in nature, due to which the Al₁₂-Ni cluster is likely to facilitate the oxidation process of the CO molecule. Our results show that the most favourable site for the CO molecule is the Ni atom and that for the O₂ molecule is the Al atom that is nearest to the Ni atom. Al₁₂Ni-O₂ and Al₁₂-Ni-CO structures we extracted using VMD. Al₁₂Ni nanocluster, due to in triplet electronic structure configuration, indicates it to be a potential candidate as a catalyst for oxidation of CO molecules.

Keywords: catalyst, gaussian, nanoparticles, oxidation

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