Search results for: mechanistic approach
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 13948

Search results for: mechanistic approach

13858 Fast Reductive Defluorination of Branched Perfluorooctane Sulfonic Acids by Cobalt Phthalocyanine: Electrochemical Studies and Mechanistic Insights

Authors: Maryam Mirabediny, Tsz Tin Yu, Jun Sun, Matthew Lee, Denis M. O’Carroll, Michael J. Manefield, Björn Akermark, Biswanath Das, Naresh Kumar

Abstract:

Branched perfluorooctane sulfonic acid (PFOS) is recognized as a threatening environmental pollutant due to its high persistence and bioaccumulation in various environmental matrices as well as for its toxic effects on humans and wildlife, even at very low concentrations. This study reports the first investigation of branched PFOS defluorination catalyzed by metal phthalocyanines. The reaction conditions were optimized using the different reductants and temperatures. Cobalt phthalocyanine, when combined with Ti citrate as a reducing agent, was able to defluorinate 10.9% of technical PFOS within 8 hours. In contrast, vitamin B12 only showed 2.4% defluorination during the same period under similar conditions. The defluorination mediated by cobalt phthalocyanine and Ti citrate system corresponds to 54.5% of all branched PFOS isomers (br-PFOS isomers). Isomer-specific degradation was also investigated via high-resolution LC-orbitrap, followed by their relative rates. The difference in catalytic efficacy of various phthalocyanine complexes is rationalized by their structures and electrochemical response. Lastly, a new defluorination mechanism is proposed based on the newly detected degradation products after the phthalocyanines treatment and the previous studies.

Keywords: branched isomers, catalyst, reductive defluorination, water remediation

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13857 Mechanistic Structural Insights into the UV Induced Apoptosis via Bcl-2 proteins

Authors: Akash Bera, Suraj Singh, Jacinta Dsouza, Ramakrishna V. Hosur, Pushpa Mishra

Abstract:

Ultraviolet C (UVC) radiation induces apoptosis in mammalian cells and it is suggested that the mechanism by which this occurs is the mitochondrial pathway of apoptosis through the release of cytochrome c from the mitochondria into the cytosol. The Bcl-2 family of proteins pro-and anti-apoptotic is the regulators of the mitochondrial pathway of apoptosis. Upon UVC irradiation, the proliferation of apoptosis is enhanced through the downregulation of the anti-apoptotic protein Bcl-xl and up-regulation of Bax. Although the participation of the Bcl-2 family of proteins in apoptosis appears responsive to UVC radiation, to the author's best knowledge, it is unknown how the structure and, effectively, the function of these proteins are directly impacted by UVC exposure. In this background, we present here a structural rationale for the effect of UVC irradiation in restoring apoptosis using two of the relevant proteins, namely, Bid-FL and Bcl-xl ΔC, whose solution structures have been reported previously. Using a variety of biophysical tools such as circular dichroism, fluorescence and NMR spectroscopy, we show that following UVC irradiation, the structures of Bcl-xlΔC and Bid-FL are irreversibly altered. Bcl-xLΔC is found to be more sensitive to UV exposure than Bid-FL. From the NMR data, dramatic structural perturbations (α-helix to β-sheet) are seen to occur in the BH3 binding region, a crucial segment of Bcl-xlΔC which impacts the efficacy of its interactions with pro-apoptotic tBid. These results explain the regulation of apoptosis by UVC irradiation. Our results on irradiation dosage dependence of the structural changes have therapeutic potential for the treatment of cancer.

Keywords: Bid, Bcl-xl, UVC, apoptosis

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13856 Simulation-Based Unmanned Surface Vehicle Design Using PX4 and Robot Operating System With Kubernetes and Cloud-Native Tooling

Authors: Norbert Szulc, Jakub Wilk, Franciszek Górski

Abstract:

This paper presents an approach for simulating and testing robotic systems based on PX4, using a local Kubernetes cluster. The approach leverages modern cloud-native tools and runs on single-board computers. Additionally, this solution enables the creation of datasets for computer vision and the evaluation of control system algorithms in an end-to-end manner. This paper compares this approach to method commonly used Docker based approach. This approach was used to develop simulation environment for an unmanned surface vehicle (USV) for RoboBoat 2023 by running a containerized configuration of the PX4 Open-source Autopilot connected to ROS and the Gazebo simulation environment.

Keywords: cloud computing, Kubernetes, single board computers, simulation, ROS

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13855 Integrated Process Modelling of a Thermophilic Biogas Plant

Authors: Obiora E. Anisiji, Jeremiah L. Chukwuneke, Chinonso H. Achebe, Paul C. Okolie

Abstract:

This work developed a mathematical model of a biogas plant from a mechanistic point of view, for urban area clean energy requirement. It aimed at integrating thermodynamics; which deals with the direction in which a process occurs and Biochemical kinetics; which gives the understanding of the rates of biochemical reaction. The mathematical formulation of the proposed gas plant follows the fundamental principles of thermodynamics, and further analysis were accomplished to develop an algorithm for evaluating the plant performance preferably in terms of daily production capacity. In addition, the capacity of the plant is equally estimated for a given cycle of operation and presented in time histories. A nominal 1500m3 biogas plant was studied characteristically and its performance efficiency evaluated. It was observed that the rate of biogas production is essentially a function of enthalpy ratio, the reactor temperature, pH, substrate concentration, rate of degradation of the biomass, and the accumulation of matter in the system due to bacteria growth. The results of this study conform to a very large extent with reported empirical data of some existing plant and further model validations were conducted in line with classical records found in literature.

Keywords: anaerobic digestion, biogas plant, biogas production, bio-reactor, energy, fermentation, rate of production, temperature, therm

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13854 Unsupervised Reciter Recognition Using Gaussian Mixture Models

Authors: Ahmad Alwosheel, Ahmed Alqaraawi

Abstract:

This work proposes an unsupervised text-independent probabilistic approach to recognize Quran reciter voice. It is an accurate approach that works on real time applications. This approach does not require a prior information about reciter models. It has two phases, where in the training phase the reciters' acoustical features are modeled using Gaussian Mixture Models, while in the testing phase, unlabeled reciter's acoustical features are examined among GMM models. Using this approach, a high accuracy results are achieved with efficient computation time process.

Keywords: Quran, speaker recognition, reciter recognition, Gaussian Mixture Model

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13853 Antioxidant and Anticancer Activities of Ethanolic Extract from Monascus purpureus

Authors: M. Pourshirazi, M. Esmaelifar, A. Aliahmadi, F. Yazdian, A. S. Hatamian Zarami, S. J. Ashrafi

Abstract:

Medicinal fungi are the new potential source of drugs to improve the treatment of diseases with association to oxidative agents such as cancers. Monascus purpureus contains functional components potentially effective in improving human health. In the present work, ethanolic extract of Monascus purpureus (EEM) was evaluated for health improving potential mainly focusing on antioxidant and anticancer activities. Ferric ion reducing power (FRAP), scavenging of DPPH radicals and determining viability of breast carcinoma MCF-7 and cervical carcinoma HeLa cells with MTT assay were evaluated. Our data showed a significant antioxidant activity of EEM with 142.45 µg/ml inhibition concentration of 50% DPPH radicals and 2112.33 µg eq.Fe2+/mg extract of FRAP assay. These results might be caused by antioxidant components such as pigments and phenolic compounds. Further, the results demonstrated that EEM caused significant reduction in the viability of MCF-7 with IC50 of 7 µg/ml but not have good effect against viability of HeLa cells. Accordingly, Monascus purpureus is presented as a strong potential of breast cancer treatment. In further study, the mechanistic studies are needed to determine the mechanisms of anticancer activity of EEM.

Keywords: Monascus purpureus, antioxidant, cancer, ethanolic extract

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13852 Parallel Hybrid Honeypot and IDS Architecture to Detect Network Attacks

Authors: Hafiz Gulfam Ahmad, Chuangdong Li, Zeeshan Ahmad

Abstract:

In this paper, we proposed a parallel IDS and honeypot based approach to detect and analyze the unknown and known attack taxonomy for improving the IDS performance and protecting the network from intruders. The main theme of our approach is to record and analyze the intruder activities by using both the low and high interaction honeypots. Our architecture aims to achieve the required goals by combing signature based IDS, honeypots and generate the new signatures. The paper describes the basic component, design and implementation of this approach and also demonstrates the effectiveness of this approach reducing the probability of network attacks.

Keywords: network security, intrusion detection, honeypot, snort, nmap

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13851 Enhanced Face Recognition with Daisy Descriptors Using 1BT Based Registration

Authors: Sevil Igit, Merve Meric, Sarp Erturk

Abstract:

In this paper, it is proposed to improve Daisy descriptor based face recognition using a novel One-Bit Transform (1BT) based pre-registration approach. The 1BT based pre-registration procedure is fast and has low computational complexity. It is shown that the face recognition accuracy is improved with the proposed approach. The proposed approach can facilitate highly accurate face recognition using DAISY descriptor with simple matching and thereby facilitate a low-complexity approach.

Keywords: face recognition, Daisy descriptor, One-Bit Transform, image registration

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13850 The Development and Provision of a Knowledge Management Ecosystem, Optimized for Genomics

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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13849 Cardenolides from the Egyptian Cultivar: Acokanthera spectabilis Leaves Inducing Apoptosis through Arresting Hepatocellular Carcinoma Growth at G2/M

Authors: Maha Soltan, Amal Z. Hassan, Howaida I. Abd-Alla, Atef G. Hanna

Abstract:

Two naturally known cardenolides; acovenoside A and acobioside A were isolated from the Egyptian cultivar; Acokanthera spectabilis leaves. It is an ornamental and poisonous plant that has been traditionally claimed for their medicinal properties against infectious microbes, killing worms and curing some inflammations at little amounts. We examined the growth inhibition effects of both cardenolides against four types of human cancer cell lines using Sulphorhodamine B assay. In addition, the clonogenic assay was also performed for testing the growth inhibiting power of the isolated compounds. An in vitro mechanistic investigation was further accomplished against hepatocellular carcinoma HepG2 cell line. Microscopic examination, colorimetric ELISA and flow cytometry techniques were our tools of proving at least part of the anticancer pathway of the tested compounds. Both compounds were able to inhibit the growth of 4 human cancer cell lines at less than 100 nM. In addition, they were able to activate the executioner Caspase-3 and apoptosis was then induced as a consequence of cell growth arrest at G2/M. An attention must be payed to those bioactive agents particularly when giving their activity against cancer cells at considerable small values while presenting safe therapeutic margins as indicated by literature.

Keywords: anticancer, cardenolides, Caspase-3, apoptosis

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13848 Multi-Agent Approach for Monitoring and Control of Biotechnological Processes

Authors: Ivanka Valova

Abstract:

This paper is aimed at using a multi-agent approach to monitor and diagnose a biotechnological system in order to validate certain control actions depending on the process development and the operating conditions. A multi-agent system is defined as a network of interacting software modules that collectively solve complex tasks. Remote monitoring and control of biotechnological processes is a necessity when automated and reliable systems operating with no interruption of certain activities are required. The advantage of our approach is in its flexibility, modularity and the possibility of improving by acquiring functionalities through the integration of artificial intelligence.

Keywords: multi-agent approach, artificial intelligence, biotechnological processes, anaerobic biodegradation

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13847 Direct Translation vs. Pivot Language Translation for Persian-Spanish Low-Resourced Statistical Machine Translation System

Authors: Benyamin Ahmadnia, Javier Serrano

Abstract:

In this paper we compare two different approaches for translating from Persian to Spanish, as a language pair with scarce parallel corpus. The first approach involves direct transfer using an statistical machine translation system, which is available for this language pair. The second approach involves translation through English, as a pivot language, which has more translation resources and more advanced translation systems available. The results show that, it is possible to achieve better translation quality using English as a pivot language in either approach outperforms direct translation from Persian to Spanish. Our best result is the pivot system which scores higher than direct translation by (1.12) BLEU points.

Keywords: statistical machine translation, direct translation approach, pivot language translation approach, parallel corpus

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13846 Integrating Reactive Chlorine Species Generation with H2 Evolution in a Multifunctional Photoelectrochemical System for Low Operational Carbon Emissions Saline Sewage Treatment

Authors: Zexiao Zheng, Irene M. C. Lo

Abstract:

Organic pollutants, ammonia, and bacteria are major contaminants in sewage, which may adversely impact ecosystems without proper treatment. Conventional wastewater treatment plants (WWTPs) are operated to remove these contaminants from sewage but suffer from high carbon emissions and are powerless to remove emerging organic pollutants (EOPs). Herein, we have developed a low operational carbon emissions multifunctional photoelectrochemical (PEC) system for saline sewage treatment to simultaneously remove organic compounds, ammonia, and bacteria, coupled with H2 evolution. A reduced BiVO4 (r-BiVO4) with improved PEC properties due to the construction of oxygen vacancies and V4+ species was developed for the multifunctional PEC system. The PEC/r-BiVO4 process could treat saline sewage to meet local WWTPs’ discharge standard in 40 minutes at 2.0 V vs. Ag/AgCl and completely degrade carbamazepine (one of the EOPs), coupled with significant evolution of H2. A remarkable reduction in operational carbon emissions was achieved by the PEC/r-BiVO4 process compared with large-scale WWTPs, attributed to the restrained direct carbon emissions from the generation of greenhouse gases. Mechanistic investigation revealed that the PEC system could activate chloride ions in sewage to generate reactive chlorine species and facilitate •OH production, promoting contaminants removal. The PEC system exhibited operational feasibility at different pH and total suspended solids concentrations and has outstanding reusability and stability, confirming its promising practical potential. The study combined the simultaneous removal of three major contaminants from saline sewage and H2 evolution in a single PEC process, demonstrating a viable approach to supplementing and extending the existing wastewater treatment technologies. The study generated profound insights into the in-situ activation of existing chloride ions in sewage for contaminants removal and offered fundamental theories for applying the PEC system in sewage remediation with low operational carbon emissions. The developed PEC system can fit well with the future needs of wastewater treatment because of the following features: (i) low operational carbon emissions, benefiting the carbon neutrality process; (ii) higher quality of the effluent due to the elimination of EOPs; (iii) chemical-free in the operation of sewage treatment; (iv) easy reuse and recycling without secondary pollution.

Keywords: contaminants removal, H2 evolution, multifunctional PEC system, operational carbon emissions, saline sewage treatment, r-BiVO4 photoanodes

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13845 A Mixed Expert Evaluation System and Dynamic Interval-Valued Hesitant Fuzzy Selection Approach

Authors: Hossein Gitinavard, Mohammad Hossein Fazel Zarandi

Abstract:

In the last decades, concerns about the environmental issues lead to professional and academic efforts on green supplier selection problems. In this sake, one of the main issues in evaluating the green supplier selection problems, which could increase the uncertainty, is the preferences of the experts' judgments about the candidate green suppliers. Therefore, preparing an expert system to evaluate the problem based on the historical data and the experts' knowledge can be sensible. This study provides an expert evaluation system to assess the candidate green suppliers under selected criteria in a multi-period approach. In addition, a ranking approach under interval-valued hesitant fuzzy set (IVHFS) environment is proposed to select the most appropriate green supplier in planning horizon. In the proposed ranking approach, the IVHFS and the last aggregation approach are considered to margin the errors and to prevent data loss, respectively. Hence, a comparative analysis is provided based on an illustrative example to show the feasibility of the proposed approach.

Keywords: green supplier selection, expert system, ranking approach, interval-valued hesitant fuzzy setting

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13844 Cyclic Plastic Deformation of 20MN-MO-NI 55 Steel in Dynamic Strain Ageing Regime

Authors: Ashok Kumar, Sarita Sahu, H. N. Bar

Abstract:

Low cycle fatigue behavior of a ferritic, martensitic pressure vessel steel at dynamic strain ageing regime of 250°C to 280°C has been investigated. Dynamic strain ageing is a mechanism that has attracted interests of researchers due to its fascinating inexplicable repetitive nature for quite a long time. The interaction of dynamic strain ageing and cyclic plasticity has been studied from the mechanistic point of view. Dynamic strain ageing gives rise to identical serrated flow behavior in tensile and compressive halves of hysteresis loops and this has been found to gives rise to initial cyclic hardening followed by softening behavior, where as in non-DSA regime continuous cyclic softening has been found to be the dominant mechanism. An appreciable sensitivity towards nature of serrations has been observed due to degree of hardening of stable loop. The increase in degree of hardening with strain amplitude in the regime where only A type serrations are present and it decreases with strain amplitude where A+B type of serrations are present. Masing type of locus has been found in the behavior of metal at 280°C. Cyclic Stress Strain curve and Master curve has been constructed to decipher among the fatigue strength and ductility coefficients. Fractographic examinations have also shown a competition between progression of striations and secondary cracking.

Keywords: dynamic strain ageing, hardening, low cycle fatigue, softening

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13843 Application of Deep Learning and Ensemble Methods for Biomarker Discovery in Diabetic Nephropathy through Fibrosis and Propionate Metabolism Pathways

Authors: Oluwafunmibi Omotayo Fasanya, Augustine Kena Adjei

Abstract:

Diabetic nephropathy (DN) is a major complication of diabetes, with fibrosis and propionate metabolism playing critical roles in its progression. Identifying biomarkers linked to these pathways may provide novel insights into DN diagnosis and treatment. This study aims to identify biomarkers associated with fibrosis and propionate metabolism in DN. Analyze the biological pathways and regulatory mechanisms of these biomarkers. Develop a machine learning model to predict DN-related biomarkers and validate their functional roles. Publicly available transcriptome datasets related to DN (GSE96804 and GSE104948) were obtained from the GEO database (https://www.ncbi.nlm.nih.gov/gds), and 924 propionate metabolism-related genes (PMRGs) and 656 fibrosis-related genes (FRGs) were identified. The analysis began with the extraction of DN-differentially expressed genes (DN-DEGs) and propionate metabolism-related DEGs (PM-DEGs), followed by the intersection of these with fibrosis-related genes to identify key intersected genes. Instead of relying on traditional models, we employed a combination of deep neural networks (DNNs) and ensemble methods such as Gradient Boosting Machines (GBM) and XGBoost to enhance feature selection and biomarker discovery. Recursive feature elimination (RFE) was coupled with these advanced algorithms to refine the selection of the most critical biomarkers. Functional validation was conducted using convolutional neural networks (CNN) for gene set enrichment and immunoinfiltration analysis, revealing seven significant biomarkers—SLC37A4, ACOX2, GPD1, ACE2, SLC9A3, AGT, and PLG. These biomarkers are involved in critical biological processes such as fatty acid metabolism and glomerular development, providing a mechanistic link to DN progression. Furthermore, a TF–miRNA–mRNA regulatory network was constructed using natural language processing models to identify 8 transcription factors and 60 miRNAs that regulate these biomarkers, while a drug–gene interaction network revealed potential therapeutic targets such as UROKINASE–PLG and ATENOLOL–AGT. This integrative approach, leveraging deep learning and ensemble models, not only enhances the accuracy of biomarker discovery but also offers new perspectives on DN diagnosis and treatment, specifically targeting fibrosis and propionate metabolism pathways.

Keywords: diabetic nephropathy, deep neural networks, gradient boosting machines (GBM), XGBoost

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13842 REDD+ and Conservation: Challenges and Opportunities of the Landscape Governance Approach

Authors: Richard Mbatu

Abstract:

Implementation of the Reducing Emissions from Deforestation and forest Degradation (REDD+) program will not only lead to significant net gains in greenhouse gas reduction but also gains in biodiversity conservation. However, the looming paradigm shift in the program in the form of the proposed landscape governance approach could change this inclination. The concern lies with the fact that pursue of carbon credits by governments and private entities under the proposed landscape approach could encourage obstinate land use behaviors that are detrimental to the cause of biodiversity conservation and ecosystem services. Yet, the landscape approach could also stimulate governments to develop and implement land use management policies for climate change adaptation and mitigation. Using two potential areas of land use under the proposed landscape approach – carbon farming in grasslands and carbon farming in plantations – this paper provides a balanced analytical review of conservation challenges and opportunities for forest governance and beyond under the proposed landscape approach to REDD+. The paper argues that such a balanced view will enable policymakers and other stakeholders to better present their arguments in their efforts to shape the course of the REDD+ program in the post-Paris Agreement era.

Keywords: biodiversity conservation, REDD+, forest governance, grasslands, landscape approach, plantations

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13841 Kinetic and Mechanistic Study on the Degradation of Typical Pharmaceutical and Personal Care Products in Water by Using Carbon Nanodots/C₃N₄ Composite and Ultrasonic Irradiation

Authors: Miao Yang

Abstract:

PPCPs (pharmaceutical and personal care products) in water, as an environmental pollutant, becomes an issue of increasing concern. Therefore, the techniques for degradation of PPCPs has been a hotspot in water pollution control field. Since there are several disadvantages for common degradation techniques of PPCPs, such as low degradation efficiency for certain PPCPs (ibuprofen and Carbamazepine) this proposal will adopt a combined technique by using CDs (carbon nanodots)/C₃N₄ composite and ultrasonic irradiation to mitigate or overcome these shortages. There is a significant scientific problem that the mechanism including PPCPs, major reactants, and interfacial active sites is not clear yet in the study of PPCPs degradation. This work aims to solve this problem by using both theoretical and experimental methodologies. Firstly, optimized parameters will be obtained by evaluating the kinetics and oxidation efficiency under different conditions. The competition between H₂O₂ and PPCPs with HO• will be elucidated, after which the degradation mechanism of PPCPs by the synergy of CDs/C₃N₄ composite and ultrasonic irradiation will be proposed. Finally, a sonolysis-adsorption-catalysis coupling mechanism will be established which is the theoretical basis and technical support for developing new efficient degradation techniques for PPCPs in the future.

Keywords: carbon nanodots/C₃N₄, pharmaceutical and personal care products, ultrasonic irradiation, hydroxyl radical, heterogeneous catalysis

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13840 Functional Traits and Agroecosystem Multifunctionality in Summer Cover Crop Mixtures and Monocultures

Authors: Etienne Herrick

Abstract:

As an economically and ecologically feasible method for farmers to introduce greater diversity into their crop rotations, cover cropping presents a valuable opportunity for improving the sustainability of food production. Planted in-between cash crop growing seasons, cover crops serve to enhance agroecosystem functioning, rather than being destined for sale or consumption. In fact, cover crops may hold the capacity to deliver multiple ecosystem functions or services simultaneously (multifunctionality). Building upon this line of research will not only benefit society at present, but also support its continued survival through its potential for restoring depleted soils and reducing the need for energy-intensive and harmful external inputs like fertilizers and pesticides. This study utilizes a trait-based approach to explore the influence of inter- and intra-specific interactions in summer cover crop mixtures and monocultures on functional trait expression and ecosystem services. Functional traits that enhance ecosystem services related to agricultural production include height, specific leaf area (SLA), root, shoot ratio, leaf C and N concentrations, and flowering phenology. Ecosystem services include biomass production, weed suppression, reduced N leaching, N recycling, and support of pollinators. Employing a trait-based approach may allow for the elucidation of mechanistic links between plant structure and resulting ecosystem service delivery. While relationships between some functional traits and the delivery of particular ecosystem services may be readily apparent through existing ecological knowledge (e.g. height positively correlating with weed suppression), this study will begin to quantify those relationships so as to gain further understanding of whether and how measurable variation in functional trait expression across cover crop mixtures and monocultures can serve as a reliable predictor of variation in the types and abundances of ecosystem services delivered. Six cover crop species, including legume, grass, and broadleaf functional types, were selected for growth in six mixtures and their component monocultures based upon the principle of trait complementarity. The tricultures (three-way mixtures) are comprised of a legume, grass, and broadleaf species, and include cowpea/sudex/buckwheat, sunnhemp/sudex/buckwheat, and chickling vetch/oat/buckwheat combinations; the dicultures contain the same legume and grass combinations as above, without the buckwheat broadleaf. By combining species with expectedly complimentary traits (for example, legumes are N suppliers and grasses are N acquirers, creating a nutrient cycling loop) the cover crop mixtures may elicit a broader range of ecosystem services than that provided by a monoculture, though trade-offs could exist. Collecting functional trait data will enable the investigation of the types of interactions driving these ecosystem service outcomes. It also allows for generalizability across a broader range of species than just those selected for this study, which may aid in informing further research efforts exploring species and ecosystem functioning, as well as on-farm management decisions.

Keywords: agroecology, cover crops, functional traits, multifunctionality, trait complementarity

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13839 Theoretical Insight into Ligand Free Manganese Catalyzed C-O Coupling Protocol for the Synthesis of Biaryl Ethers

Authors: Carolin Anna Joy, Rohith K. R, Rehin Sulay, Parvathy Santhoshkumar, G.Anil Kumar, Vibin Ipe Thomas

Abstract:

Ullmann coupling reactions are gaining great relevance owing to their contribution in the synthesis of biologically and pharmaceutically important compounds. Palladium and many other heavy metals have proven their excellent ability in coupling reaction, but the toxicity matters. The first-row transition metal also possess toxicity, except in the case of iron and manganese. The suitability of manganese as a catalyst is achieving great interest in oxidation, reduction, C-H activation, coupling reaction etc. In this presentation, we discuss the thermo chemistry of ligand free manganese catalyzed C-O coupling reaction between phenol and aryl halide for the synthesis of biaryl ethers using Density functional theory techniques. The mechanism involves an oxidative addition-reductive elimination step. The transition state for both the step had been studied and confirmed using Intrinsic Reaction Coordinate (IRC) calculation. The barrier height for the reaction had also been calculated from the rate determining step. The possibility of other mechanistic way had also been studied. To achieve further insight into the mechanism, substrate having various functional groups is considered in our study to direct their effect on the feasibility of the reaction.

Keywords: Density functional theory, Molecular Modeling, ligand free, biaryl ethers, Ullmann coupling

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13838 The Effect of Initial Sample Size and Increment in Simulation Samples on a Sequential Selection Approach

Authors: Mohammad H. Almomani

Abstract:

In this paper, we argue the effect of the initial sample size, and the increment in simulation samples on the performance of a sequential approach that used in selecting the top m designs when the number of alternative designs is very large. The sequential approach consists of two stages. In the first stage the ordinal optimization is used to select a subset that overlaps with the set of actual best k% designs with high probability. Then in the second stage the optimal computing budget is used to select the top m designs from the selected subset. We apply the selection approach on a generic example under some parameter settings, with a different choice of initial sample size and the increment in simulation samples, to explore the impacts on the performance of this approach. The results show that the choice of initial sample size and the increment in simulation samples does affect the performance of a selection approach.

Keywords: Large Scale Problems, Optimal Computing Budget Allocation, ordinal optimization, simulation optimization

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13837 Application of De Novo Programming Approach for Optimizing the Business Process

Authors: Z. Babic, I. Veza, A. Balic, M. Crnjac

Abstract:

The linear programming model is sometimes difficult to apply in real business situations due to its assumption of proportionality. This paper shows an example of how to use De Novo programming approach instead of linear programming. In the De Novo programming, resources are not fixed like in linear programming but resource quantities depend only on available budget. Budget is a new, important element of the De Novo approach. Two different production situations are presented: increasing costs and quantity discounts of raw materials. The focus of this paper is on advantages of the De Novo approach in the optimization of production plan for production company which produces souvenirs made from famous stone from the island of Brac, one of the greatest islands from Croatia.

Keywords: business process, De Novo programming, optimizing, production

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13836 Estimation of Uncertainty of Thermal Conductivity Measurement with Single Laboratory Validation Approach

Authors: Saowaluck Ukrisdawithid

Abstract:

The thermal conductivity of thermal insulation materials are measured by Heat Flow Meter (HFM) apparatus. The components of uncertainty are complex and difficult on routine measurement by modelling approach. In this study, uncertainty of thermal conductivity measurement was estimated by single laboratory validation approach. The within-laboratory reproducibility was 1.1%. The standard uncertainty of method and laboratory bias by using SRM1453 expanded polystyrene board was dominant at 1.4%. However, it was assessed that there was no significant bias. For sample measurement, the sources of uncertainty were repeatability, density of sample and thermal conductivity resolution of HFM. From this approach to sample measurements, the combined uncertainty was calculated. In summary, the thermal conductivity of sample, polystyrene foam, was reported as 0.03367 W/m·K ± 3.5% (k = 2) at mean temperature 23.5 °C. The single laboratory validation approach is simple key of routine testing laboratory for estimation uncertainty of thermal conductivity measurement by using HFM, according to ISO/IEC 17025-2017 requirements. These are meaningful for laboratory competent improvement, quality control on products, and conformity assessment.

Keywords: single laboratory validation approach, within-laboratory reproducibility, method and laboratory bias, certified reference material

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13835 Linking Business Process Models and System Models Based on Business Process Modelling

Authors: Faisal A. Aburub

Abstract:

Organizations today need to invest in software in order to run their businesses, and to the organizations’ objectives, the software should be in line with the business process. This research presents an approach for linking process models and system models. Particularly, the new approach aims to synthesize sequence diagram based on role activity diagram (RAD) model. The approach includes four steps namely: Create business process model using RAD, identify computerized activities, identify entities in sequence diagram and identify messages in sequence diagram. The new approach has been validated using the process of student registration in University of Petra as a case study. Further research is required to validate the new approach using different domains.

Keywords: business process modelling, system models, role activity diagrams, sequence diagrams

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13834 Towards a Goal-Question-Metric Based Approach to Assess Social Sustainability of Software Systems

Authors: Rahma Amri, Narjès Bellamine Ben Saoud

Abstract:

Sustainable development or sustainability is one of the most urgent issues in actual debate in almost domains. Particularly the significant way the software pervades our live should make it in the center of sustainability concerns. The social aspects of sustainability haven’t been well studied in the context of software systems and still immature research field that needs more interest among researchers’ community. This paper presents a Goal-Question-Metric based approach to assess social sustainability of software systems. The approach is based on a generic social sustainability model taken from Social sciences.

Keywords: software assessment approach, social sustainability, goal-question-metric paradigm, software project metrics

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13833 Apoptosis Activity of Persea declinata (Bl.) Kosterm Bark Methanolic Crude Extract

Authors: P. Narrima, C. Y. Looi, M. A. Mohd, H. M. Ali

Abstract:

Persea declinata (Bl.) Kosterm is a member of the Lauraceae family, widely distributed in Southeast Asia. It is from the same genus with avocado (Persea americana Mill), which is widely consumed as food and for medicinal purposes. In the present study, we examined the anticancer properties of Persea declinata (Bl.) Kosterm bark methanolic crude extract (PDM). PDM exhibited a potent antiproliferative effect in MCF-7 human breast cancer cells, with an IC50 value of 16.68 µg/mL after 48h of treatment. We observed that PDM caused cell cycle arrest and subsequent apoptosis in MCF-7 cells, as exhibited by increased population at G0/G1 phase, higher lactate dehydrogenase (LDH) release, and DNA fragmentation. Mechanistic studies showed that PDM caused significant elevation in ROS production, leading to perturbation of mitochondrial membrane potential, cell permeability, and activation of caspases-3/7. On the other hand, real-time PCR and Western blot analysis showed that PDM treatment increased the expression of the proapoptotic molecule, Bax, but decreased the expression of prosurvival proteins, Bcl-2 and Bcl-xL, in a dose-dependent manner. These findings imply that PDM could inhibit proliferation in MCF-7 cells via cell cycle arrest and apoptosis induction, indicating its potential as a therapeutic agent worthy of further development.

Keywords: antiproliferative, apoptosis, MCF-7 human breast cancer, Persea declinata

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13832 Adopting Flocks of Birds Approach to Predator for Anomalies Detection on Industrial Control Systems

Authors: M. Okeke, A. Blyth

Abstract:

Industrial Control Systems (ICS) such as Supervisory Control And Data Acquisition (SCADA) can be seen in many different critical infrastructures, from nuclear management to utility, medical equipment, power, waste and engine management on ships and planes. The role SCADA plays in critical infrastructure has resulted in a call to secure them. Many lives depend on it for daily activities and the attack vectors are becoming more sophisticated. Hence, the security of ICS is vital as malfunction of it might result in huge risk. This paper describes how the application of Prey Predator (PP) approach in flocks of birds could enhance the detection of malicious activities on ICS. The PP approach explains how these animals in groups or flocks detect predators by following some simple rules. They are not necessarily very intelligent animals but their approach in solving complex issues such as detection through corporation, coordination and communication worth emulating. This paper will emulate flocking behavior seen in birds in detecting predators. The PP approach will adopt six nearest bird approach in detecting any predator. Their local and global bests are based on the individual detection as well as group detection. The PP algorithm was designed following MapReduce methodology that follows a Split Detection Convergence (SDC) approach.

Keywords: artificial life, industrial control system (ICS), IDS, prey predator (PP), SCADA, SDC

Procedia PDF Downloads 301
13831 An Approximation of Daily Rainfall by Using a Pixel Value Data Approach

Authors: Sarisa Pinkham, Kanyarat Bussaban

Abstract:

The research aims to approximate the amount of daily rainfall by using a pixel value data approach. The daily rainfall maps from the Thailand Meteorological Department in period of time from January to December 2013 were the data used in this study. The results showed that this approach can approximate the amount of daily rainfall with RMSE=3.343.

Keywords: daily rainfall, image processing, approximation, pixel value data

Procedia PDF Downloads 387
13830 Developmental Social Work: A Derailed Post-Apartheid Development Approach in South Africa

Authors: P. Mbecke

Abstract:

Developmental social welfare implemented through developmental social work is being applauded internationally as an approach that facilitates social development theory and practice. However, twenty-two years into democracy, there are no tangible evidences that the much-desired developmental social welfare approach has assisted the post-apartheid macroeconomic policy frameworks in addressing poverty and inequality, thus, the derailment of the post-apartheid development approach in South Africa. Based on the implementation research theory, and the literature review technique, this paper recognizes social work as a principal role-player in social development. It recommends the redesign and implementation of an effective developmental social welfare approach with specific strategies, programs, activities and sufficient resources aligned to and appropriate in delivering on the promises of the government’s macroeconomic policy frameworks. Such approach should be implemented by skilled and dedicated developmental social workers in order to achieve transformation in South Africa.

Keywords: apartheid, developmental social welfare, developmental social work, inequality, poverty alleviation, social development, South Africa

Procedia PDF Downloads 365
13829 A Consensus Approach to the Formulation of a School ICT Policy: A Q-Methodology Case Study

Authors: Thiru Vandeyar

Abstract:

This study sets out to explore how teachers’ beliefs and attitudes about ICT policy influence a consensus approach to the formulation of a school ICT policy. This case study proposes Q- methodology as an innovative method to facilitate a school’s capacity to develop policy reflecting teacher beliefs and attitudes. Q-methodology is used as a constructivist approach to the formulation of an ICT policy. Data capture was a mix of Q-methodology and qualitative principles. Data was analyzed by means of document, content and cluster analysis methods. Findings were threefold: First, teachers’ beliefs and attitudes about ICT policy influenced a consensus approach by including teachers as policy decision-makers. Second, given the opportunity, teachers have the inherent ability to deconstruct and critically engage with policy statements according to their own professional beliefs and attitudes. And third, an inclusive approach to policy formulation may inform the practice of school leaders and policymakers alike on how schools may develop their own policy.

Keywords: ICT, policy, teacher beliefs, consensus

Procedia PDF Downloads 509