Search results for: Wanagon overburden stabilization
116 Comparative Evaluation of Vanishing Interfacial Tension Approach for Minimum Miscibility Pressure Determination
Authors: Waqar Ahmad Butt, Gholamreza Vakili Nezhaad, Ali Soud Al Bemani, Yahya Al Wahaibi
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Minimum miscibility pressure (MMP) plays a great role in determining the displacement efficiency of different gas injection processes. Experimental techniques for MMP determination include industrially recommended slim tube, vanishing interfacial tension (VIT) and rising bubble apparatus (RBA). In this paper, MMP measurement study using slim tube and VIT experimental techniques for two different crude oil samples (M and N) both in live and stock tank oil forms is being presented. VIT measured MMP values for both 'M' and 'N' live crude oils were close to slim tube determined MMP values with 6.4 and 5 % deviation respectively. Whereas for both oil samples in stock tank oil form, VIT measured MMP showed a higher unacceptable deviation from slim tube determined MMP. This higher difference appears to be related to high stabilized crude oil heavier fraction and lack of multiple contacts miscibility. None of the different nine deployed crude oil and CO2 MMP computing correlations could result in reliable MMP, close to slim tube determined MMP. Since VIT determined MMP values for both considered live crude oils are in close match with slim tube determined MMP values, it confirms reliable, reproducible, rapid and cheap alternative for live crude oil MMP determination. Whereas VIT MMP determination for stock tank oil case needed further investigation about stabilization / destabilization mechanism of oil heavier ends and multiple contacts miscibility development issues.Keywords: minimum miscibility pressure, interfacial tension, multiple contacts miscibility, heavier ends
Procedia PDF Downloads 269115 The Effect of Potassium Hydroxide on Fine Soil Treated with Olivine
Authors: Abdelmaoula Mahamoud Tahir, Sedat Sert
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The possibility of improving the shear strength of unsaturated clayey soil with the addition of olivine was investigated in this paper. Unconsolidated undrained triaxial tests (UU), under different cell pressures (namely: 100 kPa and 200 kPa), with varying percentages of olivine (10% and 20% by weight) and with one day, 28 days, and 56 days curing times, were performed to determine the shear strength of the soil. The increase in strength was observed as a function of the increase in olivine content. An olivine content of 25% was determined as the optimum value to achieve the targeted improvement for both cure times. A comparative study was also conducted between clay samples treated with only olivine and others in the presence of potassium hydroxide (KOH). Clay samples treated with olivine and activated with potassium hydroxide (KOH) had higher shear strength than non-activated olivine-treated samples. It was determined that the strength of the clay samples treated with only olivine did not increase over time and added resistance only with the high specific gravity of olivine. On the other hand, the samples activated with potassium hydroxide (KOH) added to the resistance with high specific gravity and the chemical bonds of olivine. Morphological and mineralogical analyzes were carried out in this study to see and analyze the chemical bonds formed after the reaction. The main components of this improvement were the formation of magnesium-aluminate-hydrate and magnesium-silicate-hydrate. Compared to older methods such as cement addition, these results show that in stabilizing clayey soils, olivine additive offers an energy-efficient alternative for reducing carbon dioxide emissions.Keywords: ground stabilization, clay, olivine additive, KOH, microstructure
Procedia PDF Downloads 117114 Quality of Life and Self-Assessed Health of Methadone – Maintained Opiate Addicts
Authors: Brajevic-gizdic Igna, Vuletic Gorka
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Introduction: Research in opiate addiction is increasingly indicating the importance of substitution therapy in opiate addicts. Opiate addiction is a chronic relapsing disease that includes craving as a criterion. Craving has been considered a predictor of a relapse, which is defined as a strong desire with an excessive need to take a substance. The study aimed to measure the intensity of craving using the VAS (visual analog scale) in opioid addicts taking the Opioid Substitution Therapy (OST). Method: The total sample compromised of 30 participants in outpatient treatment. Two groups of opiate addicts were considered: Methadone-maintenance and buprenorphine-maintenance addicts. The participants completed the survey questionnaire during the outpatient treatment. Results: The results indicated high levels of cravings in patients during the treatment on OST, which is considered an important destabilization factor in abstinence. Thus, the use of methadone/buprenorphine dose should be considered. Conclusion: These findings provided an objective measurement of methadone /buprenorphine dosage and therapy options. The underdoes of OST can put patients at high risk of relapse, resulting in high levels of craving. Thus, when determining the therapeutic dose of OST, it is crucial to consider patients´ craving. This would achieve stabilization more quickly and avoid relapse in abstinence. Subjective physician assessment and patient’s statement are the main criteria to determine OST dosage. Future studies should use larger sample sizes and focus on the importance of intensity craving measurement on OST to objectify methadone /buprenorphine dosage.Keywords: abstinence, addicts, methadone, OST, quality of life
Procedia PDF Downloads 92113 Preventing Neurodegenerative Diseases by Stabilization of Superoxide Dismutase by Natural Polyphenolic Compounds
Authors: Danish Idrees, Vijay Kumar, Samudrala Gourinath
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Amyotrophic lateral sclerosis (ALS) is a neurodegenerative disease caused by misfolding and aggregation of Cu, Zn superoxide dismutase (SOD1). The use of small molecules has been shown to stabilize the SOD1 dimer and preventing its dissociation and aggregation. In this study, we employed molecular docking, molecular dynamics simulation and surface plasmon resonance (SPR) to study the interactions between SOD1 and natural polyphenolic compounds. In order to explore the noncovalent interaction between SOD1 and natural polyphenolic compounds, molecular docking and molecular dynamic (MD) simulations were employed to gain insights into the binding modes and free energies of SOD1-polyphenolic compounds. MM/PBSA methods were used to calculate free energies from obtained MD trajectories. The compounds, Hesperidin, Ergosterol, and Rutin showed the excellent binding affinity in micromolar range with SOD1. Ergosterol and Hesperidin have the strongest binding affinity to SOD1 and was subjected to further characterization. Biophysical experiments using Circular Dichroism and Thioflavin T fluorescence spectroscopy results show that the binding of these two compounds can stabilize SOD1 dimer and inhibit the aggregation of SOD1. Molecular simulation results also suggest that these compounds reduce the dissociation of SOD1 dimers through direct interaction with the dimer interface. This study will be helpful to develop other drug-like molecules which may have the effect to reduce the aggregation of SOD1.Keywords: amyotrophic lateral sclerosis, molecular dynamics simulation, surface plasmon resonance, superoxide dismutase
Procedia PDF Downloads 139112 The Use of the Limit Cycles of Dynamic Systems for Formation of Program Trajectories of Points Feet of the Anthropomorphous Robot
Authors: A. S. Gorobtsov, A. S. Polyanina, A. E. Andreev
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The movement of points feet of the anthropomorphous robot in space occurs along some stable trajectory of a known form. A large number of modifications to the methods of control of biped robots indicate the fundamental complexity of the problem of stability of the program trajectory and, consequently, the stability of the control for the deviation for this trajectory. Existing gait generators use piecewise interpolation of program trajectories. This leads to jumps in the acceleration at the boundaries of sites. Another interpolation can be realized using differential equations with fractional derivatives. In work, the approach to synthesis of generators of program trajectories is considered. The resulting system of nonlinear differential equations describes a smooth trajectory of movement having rectilinear sites. The method is based on the theory of an asymptotic stability of invariant sets. The stability of such systems in the area of localization of oscillatory processes is investigated. The boundary of the area is a bounded closed surface. In the corresponding subspaces of the oscillatory circuits, the resulting stable limit cycles are curves having rectilinear sites. The solution of the problem is carried out by means of synthesis of a set of the continuous smooth controls with feedback. The necessary geometry of closed trajectories of movement is obtained due to the introduction of high-order nonlinearities in the control of stabilization systems. The offered method was used for the generation of trajectories of movement of point’s feet of the anthropomorphous robot. The synthesis of the robot's program movement was carried out by means of the inverse method.Keywords: control, limits cycle, robot, stability
Procedia PDF Downloads 332111 Comparative Study of Stability of Crude and Purified Red Pigments of Pokeberry (Phytolacca Americana L.) Fruits
Authors: Nani Mchedlishvili, Nino Omiadze, Marine Abutidze, Jose Neptuno Rodriguez-Lopez, Tinatin Sadunishvili, Nikoloz Pruidze, Giorgi Kvesitadze
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Recently, there is an increased interest in the development of food natural colorants as alternatives to synthetic dyes because of both legislative action and consumer concern. Betalains are widely used in the food industry as an alternative of synthetic colorants. The interest of betalains are caused not only by their coloring effect but also by their beneficial properties. The aim of the work was to study of stability of crude and purified red pigments of pokeberry (Phytolacca america L.). The pokeberry fruit juice was filtrated and concentrated by rotary vacuum evaporator up to 25% and the concentrated juice was passed through the Sepadex-25(fine) column (20×1.1 cm). From the column the pigment elution rate was 18 ml/hr. 1.5ml fractions of pigment were collected. In the fractions the coloring substances were determined using CuS04 x 7 H2O as a standard. From the Sephadex G-25 column only one fraction of the betalain red pigment was eluted with the absorption maximum at 538 nm. The degree of pigment purification was 1.6 and pigment yield from the column was 15 %. It was shown that thermostability of pokeberry fruit red pigment was significantly decreased after the purification. For example, during incubation at 100C for 10 min crude pigment retained 98 % of its color while under the same conditions only 72% of the color of purified pigment was retained. The purified pigment was found to be characterized by less storage stability too. The storage of the initial crude juice and the pigment fraction obtained after the gelfiltration for 10 days at 4°C showed the lost of color by 29 and 74 % respectively. From the results obtained, it can be concluded that during the gelfiltration the pokeberry fruit red pigment gets separated from such substances that cause its stabilization in the crude juice.Keywords: betalains, gelfiltration, pokeberry fruit, stability
Procedia PDF Downloads 289110 Suppressing Vibration in a Three-axis Flexible Satellite: An Approach with Composite Control
Authors: Jalal Eddine Benmansour, Khouane Boulanoir, Nacera Bekhadda, Elhassen Benfriha
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This paper introduces a novel composite control approach that addresses the challenge of stabilizing the three-axis attitude of a flexible satellite in the presence of vibrations caused by flexible appendages. The key contribution of this research lies in the development of a disturbance observer, which effectively observes and estimates the unwanted torques induced by the vibrations. By utilizing the estimated disturbance, the proposed approach enables efficient compensation for the detrimental effects of vibrations on the satellite system. To govern the attitude angles of the spacecraft, a proportional derivative controller (PD) is specifically designed and proposed. The PD controller ensures precise control over all attitude angles, facilitating stable and accurate spacecraft maneuvering. In order to demonstrate the global stability of the system, the Lyapunov method, a well-established technique in control theory, is employed. Through rigorous analysis, the Lyapunov method verifies the convergence of system dynamics, providing strong evidence of system stability. To evaluate the performance and efficacy of the proposed control algorithm, extensive simulations are conducted. The simulation results validate the effectiveness of the combined approach, showcasing significant improvements in the stabilization and control of the satellite's attitude, even in the presence of disruptive vibrations from flexible appendages. This novel composite control approach presented in this paper contributes to the advancement of satellite attitude control techniques, offering a promising solution for achieving enhanced stability and precision in challenging operational environments.Keywords: attitude control, flexible satellite, vibration control, disturbance observer
Procedia PDF Downloads 87109 Political Regimes, Political Stability and Debt Dependence in African Countries of Franc Zone: A Logistic Modeling
Authors: Nounamo Nguedie Yann Harold
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The factors behind the debt have been the subject of several studies in the literature. Pioneering studies based on the 'double deficit' approach linked indebtedness to the imbalance between savings and investment, the budget deficit and the current account deficit. Most studies on identifying factors that may stimulate or reduce the level of external public debt agree that the following variables are important explanatory variables in leveraging debt: the budget deficit, trade opening, current account and exchange rate, import, export, interest rate, term variation exchange rate, economic growth rate and debt service, capital flight, and over-indebtedness. Few studies addressed the impact of political factors on the level of external debt. In general, however, the IMF's stabilization programs in developing countries following the debt crisis have resulted in economic recession and the advent of political crises that have resulted in changes in governments. In this sense, political institutions are recognised as factors of accumulation of external debt in most developing countries. This paper assesses the role of political factors on the external debt level of African countries in the Franc Zone over the period 1985-2016. Data used come from World Bank and ICRG. Using a logit in panel, the results show that the more a country is politically stable, the lower the external debt compared to the gross domestic product. Political stability multiplies 1.18% the chances of being in the sustainable debt zone. For example, countries with good political institutions experience less severe external debt burdens than countries with bad political institutions.Keywords: African countries, external debt, Franc Zone, political factors
Procedia PDF Downloads 220108 Development of CaO-based Sorbents Applied to Sorption Enhanced Steam Reforming Processes
Authors: P. Comendador, I. Garcia, S. Orozco, L. Santamaria, M. Amutio, G. Lopez, M. Olazar
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In situ CO₂ capture in steam reforming processes has been studied in the last years as an alternative for increasing H₂ yields and H₂ purity in the product stream. For capturing the CO₂ at the reforming conditions, CaO-based sorbents are usually employed due to their properties at high temperature, low cost and high availability. However, the challenge is to develop high-capacity (gCO₂/gsorbent) materials that retain their capacity over cycles of operation. Besides, since the objective is to capture the CO₂ generated in situ, another key aspect is the sorption dynamics, which means that, in order to efficiently use the sorbent, it has to capture the CO₂ at a rate equal to or higher than the generation rate. In this work, different CaO-based materials have been prepared to aim at meeting these criteria. First, and by using the wet mixing method, different inert materials (Mg, Ce and Al) were combined with CaO. Second, and with the inert material selected (Mg), the effect of its concentration in the final material was studied. Transversally, the calcination temperature was also evaluated. It was determined that the wet mixing method is a simple procedure suitable for the preparation of CaO sorbents mixed with inert materials. The materials prepared by mixing the CaO with Mg have shown satisfactory anti-sintering properties and adequate sorption kinetics for their application in steam reforming processes. Regarding the concentration of Mg in the solid, it was concluded that high values contribute to the stability but at the expense of losing sorption capacity. Finally, it was observed that high calcination temperatures negatively affected the sorption properties of the final materials due to the decrease in the pore volume and the specific surface area.Keywords: calcination temperature effect, CO₂ capture, Mg-Ce-Al stabilizers, Mg varying concentration effect, Sorbent stabilization
Procedia PDF Downloads 81107 Prediction of California Bearing Ratio of a Black Cotton Soil Stabilized with Waste Glass and Eggshell Powder using Artificial Neural Network
Authors: Biruhi Tesfaye, Avinash M. Potdar
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The laboratory test process to determine the California bearing ratio (CBR) of black cotton soils is not only overpriced but also time-consuming as well. Hence advanced prediction of CBR plays a significant role as it is applicable In pavement design. The prediction of CBR of treated soil was executed by Artificial Neural Networks (ANNs) which is a Computational tool based on the properties of the biological neural system. To observe CBR values, combined eggshell and waste glass was added to soil as 4, 8, 12, and 16 % of the weights of the soil samples. Accordingly, the laboratory related tests were conducted to get the required best model. The maximum CBR value found at 5.8 at 8 % of eggshell waste glass powder addition. The model was developed using CBR as an output layer variable. CBR was considered as a function of the joint effect of liquid limit, plastic limit, and plastic index, optimum moisture content and maximum dry density. The best model that has been found was ANN with 5, 6 and 1 neurons in the input, hidden and output layer correspondingly. The performance of selected ANN has been 0.99996, 4.44E-05, 0.00353 and 0.0067 which are correlation coefficient (R), mean square error (MSE), mean absolute error (MAE) and root mean square error (RMSE) respectively. The research presented or summarized above throws light on future scope on stabilization with waste glass combined with different percentages of eggshell that leads to the economical design of CBR acceptable to pavement sub-base or base, as desired.Keywords: CBR, artificial neural network, liquid limit, plastic limit, maximum dry density, OMC
Procedia PDF Downloads 192106 Hydromagnetic Linear Instability Analysis of Giesekus Fluids in Taylor-Couette Flow
Authors: K. Godazandeh, K. Sadeghy
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In the present study, the effect of magnetic field on the hydrodynamic instability of Taylor-Couette flow between two concentric rotating cylinders has been numerically investigated. At the beginning the basic flow has been solved using continuity, Cauchy equations (with regards to Lorentz force) and the constitutive equations of a viscoelastic model called "Giesekus" model. Small perturbations, considered to be normal mode, have been superimposed to the basic flow and the unsteady perturbation equations have been derived consequently. Neglecting non-linear terms, the general eigenvalue problem obtained has been solved using pseudo spectral method (combination of Chebyshev polynomials). The objective of the calculations is to study the effect of magnetic fields on the onset of first mode of instability (axisymmetric mode) for different dimensionless parameters of the flow. The results show that the stability picture is highly influenced by the magnetic field. When magnetic field increases, it first has a destabilization effect which changes to stabilization effect due to more increase of magnetic fields. Therefor there is a critical magnetic number (Hartmann number) for instability of Taylor-Couette flow. Also, the effect of magnetic field is more dominant in large gaps. Also based on the results obtained, magnetic field shows a more considerable effect on the stability at higher Weissenberg numbers (at higher elasticity), while the "mobility factor" changes show no dominant role on the intense of suction and injection effect on the flow's instability.Keywords: magnetic field, Taylor-Couette flow, Giesekus model, pseudo spectral method, Chebyshev polynomials, Hartmann number, Weissenberg number, mobility factor
Procedia PDF Downloads 391105 Craving Intensity Measurements in Opiate Addicts to Objectify the Opioid Substitution Therapy Dose and Reduce the Relapse Risk
Authors: Igna Brajevic-Gizdic, Magda Pletikosa Pavić
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Introduction: Research in opiate addiction is increasingly indicating the importance of substitution therapy in opiate addicts. Opiate addiction is a chronic relapsing disease that includes craving as a criterion. Craving has been considered a predictor of a relapse, which is defined as a strong desire with an excessive need to take a substance. The study aimed to measure the intensity of craving using the VAS (visual analog scale) in opioid addicts taking Opioid Substitution Therapy (OST). Method: The total sample compromised of 30 participants in outpatient treatment. Two groups of opiate addicts were considered: Methadone-maintenance and buprenorphine-maintenance addicts. The participants completed the survey questionnaire during the outpatient treatment. Results: The results indicated high levels of cravings in patients during the treatment of OST, which is considered an important destabilization factor in abstinence. Thus, the use of methadone/buprenorphine dose should be considered. Conclusion: These findings provided an objective measurement of methadone /buprenorphine dosage and therapy options. The underdoes of OST can put patients at high risk of relapse, resulting in high levels of craving. Thus, when determining the therapeutic dose of OST, it is crucial to consider patients' cravings. This would achieve stabilization more quickly and avoid relapse in abstinence. Subjective physician assessment and patients' statement are the main criteria to determine OST dosage. Future studies should use larger sample sizes and focus on the importance of intensity craving measurement on OST to objectify methadone /buprenorphine dosage.Keywords: buprenorphine, craving, heroin addicts, methadone, OST
Procedia PDF Downloads 88104 In Vitro Effect of Cobalt(II) Chloride (CoCl₂)-Induced Hypoxia on Cytokine Production by Human Breast Cancer Cells
Authors: Radoslav Stojchevski, Leonid Poretsky, Dimiter Avtanski
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Proinflammatory cytokines play an important role in cancer initiation and progression by mediating the intracellular communication between the cancer cells and tumor microenvironment. Increased tumor growth causing reduced oxygen concentration and oxygen pressure commonly result in hypoxia. Mechanistically, hypoxia is characterized by stabilization and nuclear translocation of hypoxia-inducible factor 1 alpha (HIF-1α) followed by propagation of molecular pathway cascade involving multiple downstream targets. Cobalt(II) chloride (CoCl₂) is commonly used to mimic hypoxia in experimental conditions since it directly induces the expression of HIF-1α. The aim of the present study was to investigate the in vitro effects and the molecular mechanisms by which hypoxia regulates the cytokine secretory profile of breast cancer cells. As a model for this study, we used several breast cancer cell lines bearing various molecular characteristics and metastatic potential (MDA-MB-231 (clauding low, ER-/PR-/HER²⁻), MCF-7 (luminal A, ER⁺/PR⁺/HER²⁻), and BT-474 (liminal B, ER⁺/PR⁺/HER²⁺)). We demonstrated that breast cancer cells secrete numerous cytokines and cytokine ligands, including interleukins, chemokines, and growth factors. Treatment with CoCl₂significantly modulated the breast cancer cells' cytokine expression in a concentration- and time-dependent manner. These effects were mediated via activation of several signaling pathways (JNK/SAPK1, NF-κB, STAT5A/B, and Erk/MAPK1/2). Taken together, the present data define some of the molecular mechanisms by which hypoxia affects the breast cancer cells' cytokine secretory profile, thus contributing to the development of novel therapies for metastatic breast cancer.Keywords: breast cancer, cytokines, cobalt(II) chloride (CoCl₂), hypoxia
Procedia PDF Downloads 211103 The Role of Cornulaca aucheri in Stabilization of Degraded Sandy Soil in Kuwait
Authors: Modi M. Ahmed, Noor Al-Dousari, Ali M. Al-Dousari
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Cornulaca aucheri is an annual herb consider as disturbance indicator currently visible and widely distributed in disturbed lands in Liyah area. Such area is suffered from severe land degradation due to multiple interacting factors such as, overgrazing, gravel and sand quarrying, military activities and natural process. The restoration program is applied after refilled quarries sites and levelled the surface irregularities in order to rehabilitate the natural vegetation and wildlife to its original shape. During the past 10 years of rehabilitation, noticeable greenery healthy cover of Cornulaca sp. are shown specially around artificial lake and playas. The existence of such species in high density it means that restoration program has succeeded and transit from bare ground state to Cornulaca and annual forb state. This state is lower state of Range State Transition Succession model, but it is better than bare soil. Cornulaca spp is native desert plant grows in arid conditions on sandy, stony ground, near oasis, on sand dunes and in sandy depressions. The sheep and goats are repulsive of it. Despite its spiny leaves, it provides good grazing for camels and is said to increase the milk supply produced by lactating females. It is about 80 cm tall and has stems that branched from the base with new faster greenery growth in the summer. It shows good environmental potential to be managed as natural types used for the restoration of degraded lands in desert areas.Keywords: land degradation, range state transition succession model, rehabilitation, restoration program
Procedia PDF Downloads 372102 Synthesis of Pd Nanoparticles Confined in Graphene Oxide Framework as Nano Catalyst with Improved Activity and Recyclability in Suzuki-Miyaura Cross-Coupling Reaction
Authors: Thuy Phuong Nhat Tran, Ashutosh Thakur, Toshiaki Taniike
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Recently, covalently linked graphene oxide frameworks (GOFs) have attracted considerable attention in gas absorbance and water purification as well-defined microporous materials. In spite of their potential advantages such as a controllable pore dimension, adjustable hydrophobicity, and structural stability, these materials have been scarcely employed in heterogeneous catalysis. Here we demonstrate a novel and facile method to synthesize Pd nanoparticles (NPs) confined in a GOF (Pd@GOF). The GOF with uniform interlayer space was obtained by the intercalation of diboronic acid between graphene oxide layers. It was found that Pd NPs were generated inside the graphitic gallery spaces of the GOF, and thus, formed Pd NPs were well-dispersed with a narrow particle size distribution. The synthesized Pd@GOF emerged as an efficient nanocatalyst based on its superior performance (product yield and recyclability) toward Suzuki-Miyaura cross-coupling reaction in both polar and apolar solvents, which has been hardly observed for previously reported graphene-based Pd nanocatalysts. Furthermore, the rational comparison of the catalytic performance between two kinds of Pd@GOF (Pd NPs encapsulated in a diboronic ester-intercalated GOF and in a monoboronic ester-intercalated GOF) firmly confirmed the essential role of a rigid framework design in the stabilization of Pd NPs. Based on these results, the covalently assembled GOF was proposed as a promising scaffold for hosting noble metal NPs to construct desired metal@GOF nanocatalysts with improved activity and durability.Keywords: graphene oxide framework, palladium nanocatalyst, pore confinement, Suzuki-Miyaura cross-coupling reaction
Procedia PDF Downloads 138101 High Pressure Torsion Deformation Behavior of a Low-SFE FCC Ternary Medium Entropy Alloy
Authors: Saumya R. Jha, Krishanu Biswas, Nilesh P. Gurao
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Several recent investigations have revealed medium entropy alloys exhibiting better mechanical properties than their high entropy counterparts. This clearly establishes that although a higher entropy plays a vital role in stabilization of particular phase over complex intermetallic phases, configurational entropy is not the primary factor responsible for the high inherent strengthening in these systems. Above and beyond a high contribution from friction stresses and solid solution strengthening, strain hardening is an important contributor to the strengthening in these systems. In this regard, researchers have developed severe plastic deformation (SPD) techniques like High Pressure Torsion (HPT) to incorporate very high shear strain in the material, thereby leading to ultrafine grained (UFG) microstructures, which cause manifold increase in the strength. The presented work demonstrates a meticulous study of the variation in mechanical properties at different radial displacements from the center of HPT tested equiatomic ternary FeMnNi synthesized by casting route, which is a low stacking fault energy FCC alloy that shows significantly higher toughness than its high entropy counterparts like Cantor alloy. The gradient in grain sizes along the radial direction of these specimens has been modeled using microstructure entropy for predicting the mechanical properties, which has also been validated by indentation tests. The dislocation density is computed by FEM simulations for varying strains and validated by analyzing synchrotron diffraction data. Thus, the proposed model can be utilized to predict the strengthening behavior of similar systems deformed by HPT subjected to varying loading conditions.Keywords: high pressure torsion, severe plastic deformation, configurational entropy, dislocation density, FEM simulation
Procedia PDF Downloads 153100 Fluorescing Aptamer-Gold Nanoparticle Complex for the Sensitive Detection of Bisphenol A
Authors: Eunsong Lee, Gae Baik Kim, Young Pil Kim
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Bisphenol A (BPA) is one of the endocrine disruptors (EDCs), which have been suspected to be associated with reproductive dysfunction and physiological abnormality in human. Since the BPA has been widely used to make plastics and epoxy resins, the leach of BPA from the lining of plastic products has been of major concern, due to its environmental or human exposure issues. The simple detection of BPA based on the self-assembly of aptamer-mediated gold nanoparticles (AuNPs) has been reported elsewhere, yet the detection sensitivity still remains challenging. Here we demonstrate an improved AuNP-based sensor of BPA by using fluorescence-combined AuNP colorimetry in order to overcome the drawback of traditional AuNP sensors. While the anti-BPA aptamer (full length or truncated ssDNA) triggered the self-assembly of unmodified AuNP (citrate-stabilized AuNP) in the presence of BPA at high salt concentrations, no fluorescence signal was observed by the subsequent addition of SYBR Green, due to a small amount of free anti-BPA aptamer. In contrast, the absence of BPA did not cause the self-assembly of AuNPs (no color change by salt-bridged surface stabilization) and high fluorescence signal by SYBP Green, which was due to a large amount of free anti-BPA aptamer. As a result, the quantitative analysis of BPA was achieved using the combination of absorption of AuNP with fluorescence intensity of SYBR green as a function of BPA concentration, which represented more improved detection sensitivity (as low as 1 ppb) than did in the AuNP colorimetric analysis. This method also enabled to detect high BPA in water-soluble extracts from thermal papers with high specificity against BPS and BPF. We suggest that this approach will be alternative for traditional AuNP colorimetric assays in the field of aptamer-based molecular diagnosis.Keywords: bisphenol A, colorimetric, fluoroscence, gold-aptamer nanobiosensor
Procedia PDF Downloads 18899 Transpersonal Model of an Individual's Creative Experiencef
Authors: Anatoliy Kharkhurin
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Modifications that the prefix ‘trans-‘ refers to start within a person. This presentation focuses on the transpersonal that goes beyond the individual (trans-personal) to encompass wider aspects of humanities, specifically peak experience as a culminating stage of the creative act. It proposes a model according to which the peak experience results from a harmonious vibration of four spheres, which transcend an individual’s capacities and bring one to a qualitatively different level of experience. Each sphere represents an aspect of creative activity: superconscious, intellectual, emotive and active. Each sphere corresponds to one of four creative functions: authenticity, novelty, aesthetics, and utility, respectively. The creative act starts in the superconscious sphere: the supreme pleasure of Creation is reflected in creative pleasure, which is realized in creative will. These three instances serve as a source of force axes, which penetrate other spheres, and in place of infiltration establish restrictive, expansive, and integrative principles, respectively; the latter balances the other two and ensures a harmonious vibration within a sphere. This Hegelian-like triad is realized within each sphere in the form of creative capacities. The intellectual sphere nurtures capacities to invent and to elaborate, which are integrated by capacity to conceptualize. The emotive sphere nurtures satiation and restrictive capacities integrated by capacity to balance. The active sphere nurtures goal orientation and stabilization capacities integrated by capacity for self-expression. All four spheres vibrate within each other – the superconscious sphere being in the core of the structure followed by intellectual, emotive, and active spheres, respectively – thereby reflecting the path of creative production. If the spheres vibrate in-phase, their amplitudes amplify the creative energy; if in antiphase – the amplitudes reduce the creative energy. Thus, creative act is perceived as continuum with perfectly harmonious vibration within and between the spheres on one side and perfectly disharmonious vibration on the other.Keywords: creativity, model, transpersonal, peak experience
Procedia PDF Downloads 35598 The Importance of Storage Period on Biogas Potential of Cattle Manure
Authors: Seongwon Im, Jimin Kim, Kyeongcheol Kim, Dong-Hoon Kim
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Cattle manure (CM) produced from farmhas been utilized to soils for increasing crop production owing to high nutrients content and effective microorganisms. Some cities with the concentrated activity of livestock industry have suffered from environmental problems, such as odorous gas emissions and soil and water pollution, caused by excessive use of compost. As an alternative option, the anaerobic digestion (AD) process can be utilized, which can reduce the volume of organic waste but also produce energy. According to Korea-Ministry of Trade, Industry, and Energy (KMTIE), the energy potential of CM via biogas production was estimated to be 0.8 million TOE per year, which is higher than that of other organic wastes. However, limited energy is recovered since useful organic matter, capable of converting to biogas, may be degraded during the long storage period (1-6 months).In this study, the effect of storage period on biogas potential of CM was investigated. Compared to fresh CM (VS 14±1 g/L, COD 205±5 g/L, TKN 7.4±0.8 g/L, NH4+-N 1.5±0.1), old CM has higher organic (35-37%) and nitrogen content (50-100%) due to the drying process during storage. After stabilization period, biogas potential of 0.09 L CH4/g VS was obtained in R1 (old CM supplement) at HRT of 150-100 d, and it was decreased further to 0.06 L CH4/g VS at HRT of 80 d. The drop of pH and organic acids accumulation were not observed during the whole operation of R1. Ammonia stripping and pretreatment of CM were found to be not effective to increase CH4 yield. On the other hand, a sudden increase of biogas potential to 0.19-0.22 L CH4/g VS was achieved in R2 after changing feedstock to fresh CM. The expected reason for the low biogas potential of old CM might be related with the composition of organic matters in CM. Easily biodegradable organic matters in the fresh CM were contained in high concentration, butthey were removed by microorganisms during storing CM in a farm, resulting low biogas yield. This study implies that fresh storage is important to make AD process applicable for CM.Keywords: storage period, cattle manure, biogas potential, microbial analysis
Procedia PDF Downloads 17397 Anti-inflammatory and Hemostatic Activities of Methanolic Extract from Atriplex Halimus. Leaves
Authors: Yahia Massinissa, Benhouda Afaf, Benbia Souhila, Meddour Noura, Takellalet Karima, Zeroual Amina
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Introduction: chenopodiaceae family species are known for their important biological activity, in which Atriplex halimus belongs . However, the inflammatory effect of this plant leaves has not been studied. This work aimed at assessing the anti- inflammatory and hemostatic activities of the methanolic extract AHMeOH of Atriplex halimus’s leaves. Methods: The extract was obtained using sonication of leaves powder in 80 % methanol. The analysis of phenolic compounds was carried out using thin-layer chromatography (TLC).The anti-inflammatory activity was determined by studying the plasmical membrane stabilization and albumin denaturation inhibition, the hemostatic activity was evaluated by measuring the plasma in the blood. Results: Quantitative determination of total flavonoids reveals that AHMeOH is rich in flavonoids (16 ± 0.88 μg Q / mg extract) and polyphenols (20 ± 0.20 μg AG / mg extract). about anti-inflammatory activity, the tests show that AHMeOH has a significant effect (P≤0.05) of inhibiting hypotonic-induced hemolysis with concentrations (100 and 200 μg / ml) with 77.55 and 90% respectively, and heat-induced hemolysis with percentages 81.75% and 87.44% respectively with significant difference (P ≤0.05). The obtained results with this plant reveal that the inhibition of denaturation of albumin is dose dependent. The concentration of 400 μg / ml gives denaturation inhibition of 81.00 ± 17.70% and the concentration 600 μg / ml gives an effect of 82.95 ± 17.40%. Regarding the haemostatic activity our extract with the doses 10 mg / ml, 20 mg / ml and 30 mg / ml confer a decrease of the plasma recalcification time in the tube, these concentrations could prolong the time of coagulation significantly compared to the control (P≤0.001). This result is an interesting indication in favor of haemostatic activity of AHMeOH. Conclusion: Atriplex Halimus has a strong anti-inflammatory activity and constitutes a potential source for the development of new treatments.Keywords: albumin, atriplex halimus, hemostatic activity, methanolic extract
Procedia PDF Downloads 7996 An Anode Based on Modified Silicon Nanostructured for Lithium – Ion Battery Application
Authors: C. Yaddaden, M. Berouaken, L. Talbi, K. Ayouz, M. Ayat, A. Cheriet, F. Boudeffar, A. Manseri, N. Gabouze
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Lithium-ion batteries (LIBs) are widely used in various electronic devices due to their high energy density. However, the performance of the anode material in LIBs is crucial for enhancing the battery's overall efficiency. This research focuses on developing a new anode material by modifying silicon nanostructures, specifically porous silicon nanowires (PSiNWs) and porous silicon nanoparticles (NPSiP), with silver nanoparticles (Ag) to improve the performance of LIBs. The aim of this research is to investigate the potential application of PSiNWs/Ag and NPSiP/Ag as anodes in LIBs and evaluate their performance in terms of specific capacity and Coulombic efficiency. The research methodology involves the preparation of PSiNWs and NPSiP using metal-assisted chemical etching and electrochemical etching techniques, respectively. The Ag nanoparticles are introduced onto the nanostructures through electrodissolution of the porous film and ultrasonic treatment. Galvanostatic charge/discharge measurements are conducted between 1 and 0.01 V to evaluate the specific capacity and Coulombic efficiency of both PSiNWs/Ag and NPSiP/Ag electrodes. The specific capacity of the PSiNWs/Ag electrode is approximately 1800 mA h g-1, with a Coulombic efficiency of 98.8% at the first charge/discharge cycle. On the other hand, the NPSiP/Ag electrode exhibits a specific capacity of 2600 mAh g-1. Both electrodes show a slight increase in capacity retention after 80 cycles, attributed to the high porosity and surface area of the nanostructures and the stabilization of the solid electrolyte interphase (SEI). This research highlights the potential of using modified silicon nanostructures as anodes for LIBs, which can pave the way for the development of more efficient lithium-ion batteries.Keywords: porous silicon nanowires, silicon nanoparticles, lithium-ion batteries, galvanostatic charge/discharge
Procedia PDF Downloads 6495 A Decision Making Tool for Selecting the Most Environmental Friendly Wastewater Treatment Plant for Small-Scale Communities
Authors: Mehmet Bulent Topkaya, Mustafa Yildirim
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Wastewater treatment systems are designed and used to minimize adverse impacts of the wastewater on the environment before discharging. Various treatment options for wastewater treatment have been developed, and each of them has different performance characteristics and environmental impacts (e.g. material and land usage, energy consumption, greenhouse gas emission, water and soil emission) during construction, operation or maintenance phases. Assessing the environmental impacts during these phases are essential for the overall evaluation of the treatment systems. In this study, wastewater treatment options, such as vegetated land treatment, constructed wetland, rotating biological contactor, conventional activated sludge treatment, membrane bioreactor, extended aeration and stabilization pond are evaluated. The comparison of the environmental impacts is conducted under the assumption that the effluents will be discharged to sensitive and less sensitive areas respectively. The environmental impacts of each alternative are evaluated by life cycle assessment (LCA) approach. For this purpose, data related to energy usage, land requirement, raw material consumption, and released emissions from the life phases were collected with inventory studies based on field studies and literature. The environmental impacts were assessed by using SimaPro 7.1 LCA software. As the scale of the LCA results is global, an MS-Excel based decision support tool that includes the LCA result is developed in order to meet also the local demands. Using this tool, it is possible to assign weight factors on the LCA results according to local conditions by using Analytical Hierarchy Process and finally the most environmentally appropriate treatment option can be selected.Keywords: analytical hierarchy process, decision support system, life cycle assessment, wastewater treatment
Procedia PDF Downloads 30294 Enhancing Power System Resilience: An Adaptive Under-Frequency Load Shedding Scheme Incorporating PV Generation and Fast Charging Stations
Authors: Sami M. Alshareef
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In the rapidly evolving energy landscape, the integration of renewable energy sources and the electrification of transportation are essential steps toward achieving sustainability goals. However, these advancements introduce new challenges, particularly in maintaining frequency stability due to variable photovoltaic (PV) generation and the growing demand for fast charging stations. The variability of photovoltaic (PV) generation due to weather conditions can disrupt the balance between generation and load, resulting in frequency deviations. To ensure the stability of power systems, it is imperative to develop effective under frequency load-shedding schemes. This research proposal presents an adaptive under-frequency load shedding scheme based on the power swing equation, designed explicitly for the IEEE-9 Bus Test System, that includes PV generation and fast charging stations. This research aims to address these challenges by developing an advanced scheme that dynamically disconnects fast charging stations based on power imbalances. The scheme prioritizes the disconnection of stations near affected areas to expedite system frequency stabilization. To achieve these goals, the research project will leverage the power swing equation, a widely recognized model for analyzing system dynamics during under-frequency events. By utilizing this equation, the proposed scheme will adaptively adjust the load-shedding process in real-time to maintain frequency stability and prevent power blackouts. The research findings will support the transition towards sustainable energy systems by ensuring a reliable and uninterrupted electricity supply while enhancing the resilience and stability of power systems during under-frequency events.Keywords: load shedding, fast charging stations, pv generation, power system resilience
Procedia PDF Downloads 8493 Empirical Study of Correlation between the Cost Performance Index Stability and the Project Cost Forecast Accuracy in Construction Projects
Authors: Amin AminiKhafri, James M. Dawson-Edwards, Ryan M. Simpson, Simaan M. AbouRizk
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Earned value management (EVM) has been introduced as an integrated method to combine schedule, budget, and work breakdown structure (WBS). EVM provides various indices to demonstrate project performance including the cost performance index (CPI). CPI is also used to forecast final project cost at completion based on the cost performance during the project execution. Knowing the final project cost during execution can initiate corrective actions, which can enhance project outputs. CPI, however, is not constant during the project, and calculating the final project cost using a variable index is an inaccurate and challenging task for practitioners. Since CPI is based on the cumulative progress values and because of the learning curve effect, CPI variation dampens and stabilizes as project progress. Although various definitions for the CPI stability have been proposed in literature, many scholars have agreed upon the definition that considers a project as stable if the CPI at 20% completion varies less than 0.1 from the final CPI. While 20% completion point is recognized as the stability point for military development projects, construction projects stability have not been studied. In the current study, an empirical study was first conducted using construction project data to determine the stability point for construction projects. Early findings have demonstrated that a majority of construction projects stabilize towards completion (i.e., after 70% completion point). To investigate the effect of CPI stability on cost forecast accuracy, the correlation between CPI stability and project cost at completion forecast accuracy was also investigated. It was determined that as projects progress closer towards completion, variation of the CPI decreases and final project cost forecast accuracy increases. Most projects were found to have 90% accuracy in the final cost forecast at 70% completion point, which is inlined with findings from the CPI stability findings. It can be concluded that early stabilization of the project CPI results in more accurate cost at completion forecasts.Keywords: cost performance index, earned value management, empirical study, final project cost
Procedia PDF Downloads 15692 Electric Field-Induced Deformation of Particle-Laden Drops and Structuring of Surface Particles
Authors: Alexander Mikkelsen, Khobaib Khobaib, Zbigniew Rozynek
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Drops covered by particles have found important uses in various fields, ranging from stabilization of emulsions to production of new advanced materials. Particles at drop interfaces can be interlocked to form solid capsules with properties tailored for a myriad of applications. Despite the huge potential of particle-laden drops and capsules, the knowledge of their deformation and stability are limited. In this regard, we contribute with experimental studies on the deformation and manipulation of silicone oil drops covered with micrometer-sized particles subjected to electric fields. A mixture of silicone oil and particles were immersed in castor oil using a mechanical pipette, forming millimeter sized drops. The particles moved and adsorbed at the drop interfaces by sedimentation, and were structured at the interface by electric field-induced electrohydrodynamic flows. When applying a direct current electric field, free charges accumulated at the drop interfaces, yielding electric stress that deformed the drops. In our experiments, we investigated how particle properties affected drop deformation, break-up, and particle structuring. We found that by increasing the size of weakly-conductive clay particles, the drop shape can go from compressed to stretched out in the direction of the electric field. Increasing the particle size and electrical properties were also found to weaken electrohydrodynamic flows, induce break-up of drops at weaker electric field strengths and structure particles in chains. These particle parameters determine the dipolar force between the interfacial particles, which can yield particle chaining. We conclude that the balance between particle chaining and electrohydrodynamic flows governs the observed drop mechanics.Keywords: drop deformation, electric field induced stress, electrohydrodynamic flows, particle structuring at drop interfaces
Procedia PDF Downloads 21291 LAMOS - Layered Amorphous Metal Oxide Gas Sensors: New Interfaces for Gas Sensing Applications
Authors: Valentina Paolucci, Jessica De Santis, Vittorio Ricci, Giacomo Giorgi, Carlo Cantalini
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Despite their potential in gas sensing applications, the major drawback of 2D exfoliated metal dichalcogenides (MDs) is that they suffer from spontaneous oxidation in air, showing poor chemical stability under dry/wet conditions even at room temperature, limiting their practical exploitation. The aim of this work is to validate a synthesis strategy allowing microstructural and electrical stabilization of the oxides that inevitably form on the surface of 2D dichalcogenides. Taking advantage of spontaneous oxidation of MDs in air, we report on liquid phase exfoliated 2D-SnSe2 flakes annealed in static air at a temperature below the crystallization temperature of the native a-SnO2 oxide. This process yields a new class of 2D Layered Amorphous Metal Oxides Sensors (LAMOS), specifically few-layered amorphous a-SnO2, showing excellent gas sensing properties. Sensing tests were carried out at low operating temperature (i.e. 100°C) by exposing a-SnO2 to both oxidizing and reducing gases (i.e. NO2, H2S and H2) and different relative humidities ranging from 40% to 80% RH. The formation of stable nanosheets of amorphous a-SnO2 guarantees excellent reproducibility and stability of the response over one year. These results pave the way to new interesting research perspectives out considering the opportunity to synthesize homogeneous amorphous textures with no grain boundaries, no grains, no crystalline planes with different orientations, etc., following gas sensing mechanisms that likely differ from that of traditional crystalline metal oxide sensors. Moreover, the controlled annealing process could likely be extended to a large variety of Transition Metal Dichalcogenides (TMDs) and Metal Chalcogenides (MCs), where sulfur, selenium, or tellurium atoms can be easily displaced by O2 atoms (ΔG < 0), enabling the synthesis of a new family of amorphous interfaces.Keywords: layered 2D materials, exfoliation, lamos, amorphous metal oxide sensors
Procedia PDF Downloads 12590 Preparation and Electro-Optic Characteristics of Polymer Network Liquid Crystals Based On Polymethylvinilpirydine and Polyethylene Glycol
Authors: T. D. Ibragimov, A. R. Imamaliyev, G. M. Bayramov
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The polymer network liquid crystals based on the liquid crystals Н37 and 5CB with polymethylvinilpirydine (PMVP) and polyethylene glycol (PEG) have been developed. Mesogene substance 4-n-heptyoxibenzoic acid (HOBA) is served for stabilization of obtaining composites. Kinetics of network formation is investigated by methods of polarization microscopy and integrated small-angle scattering. It is shown that gel-like states of the composite H-37 + PMVP + HOBA and 5CB+PEG+HOBA are formed at polymer concentration above 7 % and 9 %, correspondingly. At slow cooling, the system separates into a liquid crystal –rich phase and a liquid crystal-poor phase. At this case, transition of these phases in the H-37 + PMVP + HOBA (87 % + 12 % + 1 %) composite to an anisotropic state occurs at 49 оС and и 41 оС, accordingly, while the composite 5CB+PEG+HOBA (85% +13 % +2%) passes to anisotropic state at 36 оС corresponding to the isotropic-nematic transition of pure 5CB. The basic electro-optic parameters of the obtained composites are determined at room temperature. It is shown that the threshold voltage of the composite H-37 + PMVP + HOBA increase in comparison with pure H-37 and, accordingly, there is a shift of voltage dependence of rise times to the high voltage region. The contrast ratio worsens while decay time improves in comparison with the pure liquid crystal at all applied voltage. The switching times of the composite 5CB + PEG + HOBA (85% +13 % +2%) show anomalous behavior connected with incompleteness of the transition to an anisotropic state. Experimental results are explained by phase separation of the system, diminution of a working area of electro-optical effects and influence of areas with the high polymer concentration on areas with their low concentration.Keywords: liquid crystals, polymers, small-angle scattering, optical properties
Procedia PDF Downloads 61989 Comparison of Various Landfill Ground Improvement Techniques for Redevelopment of Closed Landfills to Cater Transport Infrastructure
Authors: Michael D. Vinod, Hadi Khabbaz
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Construction of infrastructure above or adjacent to landfills is becoming more common to capitalize on the limited space available within urban areas. However, development above landfills is a challenging task due to large voids, the presence of organic matter, heterogeneous nature of waste and ambiguity surrounding landfill settlement prediction. Prior to construction of infrastructure above landfills, ground improvement techniques are being employed to improve the geotechnical properties of landfill material. Although the ground improvement techniques have little impact on long term biodegradation and creep related landfill settlement, they have shown some notable short term success with a variety of techniques, including methods for verifying the level of effectiveness of ground improvement techniques. This paper provides geotechnical and landfill engineers a guideline for selection of landfill ground improvement techniques and their suitability to project-specific sites. Ground improvement methods assessed and compared in this paper include concrete injected columns (CIC), dynamic compaction, rapid impact compaction (RIC), preloading, high energy impact compaction (HEIC), vibro compaction, vibro replacement, chemical stabilization and the inclusion of geosynthetics such as geocells. For each ground improvement technique a summary of the existing theory, benefits, limitations, suitable modern ground improvement monitoring methods, the applicability of ground improvement techniques for landfills and supporting case studies are provided. The authors highlight the importance of implementing cost-effective monitoring techniques to allow observation and necessary remediation of the subsidence effects associated with long term landfill settlement. These ground improvement techniques are primarily for the purpose of construction above closed landfills to cater for transport infrastructure loading.Keywords: closed landfills, ground improvement, monitoring, settlement, transport infrastructure
Procedia PDF Downloads 22688 In vitro Antioxidant and Antisickling Effects of Aerva javanica, and Ficus palmata Extracts on Sickle Cell Anemia
Authors: E. A. Alaswad, H. M. Choudhry, F. Z. Filimban
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Sickle Cell Anemia (SCA) is one type of blood diseases related to autosomal disorder. The sickle shaped red blood cells are the main cause of many problems in the blood vessels and capillaries. Aerva Javanica (J) and Ficus Palmata (P) are medicinal plants that have many popular uses and have been proved their efficacy. The aim of this study was to assess the antioxidants activity and the antisickling effect of J and P extractions. The period of this study, air-dried leaves of J, and P plants were ground and the active components were extracted by maceration in water (W) and methanol (M) as solvents. The antioxidants activity of JW, PW, JM, and PM were assessed by way of the radical scavenging method using 2,2-diphenyl-1-picrylhydrazyl (DPPH). To determine the antisickling effect of J and P extracts. 20 samples were collected from sickle cell anemia patients. Different concentrations of J and P extracts (200 and 110 μg/mL) were added on the sample and incubated. A drop of each sample was examined with light microscope. Normal and sickled RBCs were calculated and expressed as the percent of sickling. The stabilization effect of the extracts was measured by the osmotic fragility test for erythrocytes. The finding suggests as estimated by DPPH method, all the extracts showed an antioxidant activity with a significant inhibition of the DPPH radicals. PM has the least IC50% with 71.49 μg/ml while JM was the most with 408.49 μg/ml. Sickle cells treated with extracts at different concentrations significantly reduced the percentage of sickling compering to control samples. However, JM 200 μg/mL give the highest anti-sickling affect with 17.4% of sickling compared to control 67.5 of sickling while PM at 200 μg/mL showed the highest membrane cell stability. In a conclusion, the results showed that J and P extracts have antisickling effects. Therefore, the Aerva javanica and Ficus palmata may have a role in SCA management and a good impact on the patient's lives.Keywords: Aerva javanica, antioxidant, antisickling, Ficus palmata, sickle cell anemia
Procedia PDF Downloads 17187 Free Energy Computation of A G-Quadruplex-Ligand Structure: A Classical Molecular Dynamics and Metadynamics Simulation Study
Authors: Juan Antonio Mondragon Sanchez, Ruben Santamaria
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The DNA G-quadruplex is a four-stranded DNA structure formed by stacked planes of four base paired guanines (G-quartet). Guanine rich DNA sequences appear in many sites of genomic DNA and can potential form G-quadruplexes, such as those occurring at 3'-terminus of the human telomeric DNA. The formation and stabilization of a G-quadruplex by small ligands at the telomeric region can inhibit the telomerase activity. In turn, the ligands can be used to down regulate oncogene expression making G-quadruplex an attractive target for anticancer therapy. Many G-quadruplex ligands have been proposed with a planar core to facilitate the pi–pi stacking and electrostatic interactions with the G-quartets. However, many drug candidates are impossibilitated to discriminate a G-quadruplex from a double helix DNA structure. In this context, it is important to investigate the site topology for the interaction of a G-quadruplex with a ligand. In this work, we determine the free energy surface of a G-quadruplex-ligand to study the binding modes of the G-quadruplex (TG4T) with the daunomycin (DM) drug. The complex TG4T-DM is studied using classical molecular dynamics in combination with metadynamics simulations. The metadynamics simulations permit an enhanced sampling of the conformational space with a modest computational cost and obtain free energy surfaces in terms of the collective variables (CV). The free energy surfaces of TG4T-DM exhibit other local minima, indicating the presence of additional binding modes of daunomycin that are not observed in short MD simulations without the metadynamics approach. The results are compared with similar calculations on a different structure (the mutated mu-G4T-DM where the 5' thymines on TG4T-DM have been deleted). The results should be of help to design new G-quadruplex drugs, and understand the differences in the recognition topology sites of the duplex and quadruplex DNA structures in their interaction with ligands.Keywords: g-quadruplex, cancer, molecular dynamics, metadynamics
Procedia PDF Downloads 460