Search results for: process dynamics

Authors: Mohammad Reza Ghaani, Niall English

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Hydrogen is looked upon as the next-generation clean-energy carrier; the search for an efficient material and method for storing hydrogen has been, and is, pursued relentlessly. Clathrate hydrates are inclusion compounds wherein guest gas molecules like hydrogen are trapped in a host water-lattice framework. These types of materials can be categorised as potentially attractive hosting environments for physical hydrogen storage (i.e., no chemical reaction upon storage). Non-equilibrium molecular dynamics (NEMD) simulations have been performed to investigate thermal-driven break-up of propane-hydrate interfaces with liquid water at 270-300 K, with the propane hydrate containing either one or no hydrogen molecule in each of its small cavities. In addition, two types of hydrate-surface water-lattice molecular termination were adopted, at the hydrate edge with water: a 001-direct surface cleavage and one with completed cages. The geometric hydrate-ice-liquid distinction criteria of Báez and Clancy were employed to distinguish between the hydrate, ice lattices, and liquid-phase. Consequently, the melting temperatures of interface were estimated, and dissociation rates were observed to be strongly dependent on temperature, with higher dissociation rates at larger over-temperatures vis-à-vis melting. The different hydrate-edge terminations for the hydrate-water interface led to statistically-significant differences in the observed melting point and dissociation profile: it was found that the clathrate with the planar interface melts at around 280 K, whilst the melting temperature of the cage-completed interface was determined to be circa 270 K.

Keywords: hydrogen storage, clathrate hydrate, molecular dynamics, thermal dissociation

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Authors: Ulugbek Azimov, Nearchos Stylianidis, Nobuyuki Kawahara, Eiji Tomita

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A chemical kinetics and computational fluid-dynamics (CFD) analysis was performed to evaluate the combustion of syngas derived from biomass and coke-oven solid feedstock in a micro-pilot ignited supercharged dual-fuel engine under lean conditions. For this analysis, a new reduced syngas chemical kinetics mechanism was constructed and validated by comparing the ignition delay and laminar flame speed data with those obtained from experiments and other detail chemical kinetics mechanisms available in the literature. The reaction sensitivity analysis was conducted for ignition delay at elevated pressures in order to identify important chemical reactions that govern the combustion process. The chemical kinetics of NOx formation was analyzed for H2/CO/CO2/CH4 syngas mixtures by using counter flow burner and premixed laminar flame speed reactor models. The new mechanism showed a very good agreement with experimental measurements and accurately reproduced the effect of pressure, temperature and equivalence ratio on NOx formation. In order to identify the species important for NOx formation, a sensitivity analysis was conducted for pressures 4 bar, 10 bar and 16 bar and preheat temperature 300 K. The results show that the NOx formation is driven mostly by hydrogen based species while other species, such as N2, CO2 and CH4, have also important effects on combustion. Finally, the new mechanism was used in a multidimensional CFD simulation to predict the combustion of syngas in a micro-pilot-ignited supercharged dual-fuel engine and results were compared with experiments. The mechanism showed the closest prediction of the in-cylinder pressure and the rate of heat release (ROHR).

Keywords: syngas, chemical kinetics mechanism, internal combustion engine, NOx formation

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Authors: Abbas Al-Refaie

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This paper aims at improving the performance of the tableting process using statistical quality control and fuzzy goal programming. The tableting process was studied. Statistical control tools were used to characterize the existing process for three critical responses including the averages of a tablet’s weight, hardness, and thickness. At initial process factor settings, the estimated process capability index values for the tablet’s averages of weight, hardness, and thickness were 0.58, 3.36, and 0.88, respectively. The L₉ array was utilized to provide experimentation design. Fuzzy goal programming was then employed to find the combination of optimal factor settings. Optimization results showed that the process capability index values for a tablet’s averages of weight, hardness, and thickness were improved to 1.03, 4.42, and 1.42, respectively. Such improvements resulted in significant savings in quality and production costs.

Keywords: fuzzy goal programming, control charts, process capability, tablet optimization

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Authors: Murali Aarthy, Sanjeev Kumar Singh

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High risk human papillomaviruses are highly associated with the carcinoma of the cervix and the other genital tumors. Cervical cancer develops through the multistep process in which increasingly severe premalignant dysplastic lesions called cervical intraepithelial neoplastic progress to invasive cancer. The oncoprotein E7 of human papillomavirus expressed in the lower epithelial layers drives the cells into S-phase creating an environment conducive for viral genome replication and cell proliferation. The replication of the virus occurs in the terminally differentiating epithelium and requires the activation of cellular DNA replication proteins. To date, no suitable drug molecule is available to treat HPV infection whereas identification of potential drug targets and development of novel anti-HPV chemotherapies with unique mode of actions are expected. Hence, our present study aimed to identify the potential inhibitors analogous to EGCG, a green tea molecule which is considered to be safe to use for mammalian systems. A 3D similarity search on the natural small molecule library from natural product database using EGCG identified 11 potential hits based on their similarity score. The structure based docking strategies were implemented in the potential hits and the key interacting residues of protein with compounds were identified through simulation studies and binding free energy calculations. The conformational changes between the apoprotein and the complex were analyzed with the simulation and the results demonstrated that the dynamical and structural effects observed in the protein were induced by the compounds and indicated the dominance to the oncoprotein. Overall, our study provides the basis for the structural insights of the identified potential hits and EGCG and hence, the analogous compounds identified can be potent inhibitors against the HPV 16 E7 oncoprotein.

Keywords: EGCG, oncoprotein, molecular dynamics simulation, analogues

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Authors: Jhabakhar Aryal, Kesh Bahadur Rana, Durga Prasad Neupane

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This research analyzes the nature and impacts of the 2015 unofficial blockade in Nepal, a significant event that triggered an economic and humanitarian crisis. While official channels denied claims of involvement, Nepal perceived the blockade as orchestrated by India due to concerns about the newly adopted constitution and Madheshi infringements. The study adopts a qualitative approach, utilizing semi-structured interviews, document analysis, and content analysis to gather data from various perspectives. Employing a "colonial hangover lens," it investigates if colonial legacies continue to influence postcolonial nation dynamics, focusing on India's potential attempt to exert influence over Nepal. The findings suggest that the 2015 blockade had profound consequences for Nepal, potentially reflecting lingering colonial power dynamics in the region. Despite India's denials, a significant portion of Nepalis perceived the blockade as an act of external pressure. Examining these perceptions offers valuable insights into postcolonial relations and their impact on regional stability. The 2015 unofficial blockade serves as a critical case study in understanding the complex interplay of internal dynamics, external influences, and historical legacies in shaping the geopolitics of the region. This research contributes to a deeper understanding of these factors and their ongoing implications for Nepal and its relationship with India.

Keywords: blockade, unofficial, constitution, Madhesis, India, Nepal, postcolonial, regional stability, geopolitics

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Authors: T. R. Sreeram, S. Natarajan, C. Jena

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Civil engineering construction is a network of tasks involving varying degree of complexity and streamlining, and standardization is the only way to establish a systemic approach to design. While there are off the shelf tools such as AutoCAD that play a role in the realization of design, the repeatable process in which these tools are deployed often is ignored. The present paper addresses this challenge through a sustainable design process and effective standardizations at all stages in the design workflow. The same is demonstrated through a case study in the context of construction, and further improvement points are highlighted.

Keywords: syste, lean, value stream, process improvement

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Authors: Adrien Chatel, Ehsan Askari Mahvelati, Laurent Fitschy

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Once-Through-Steam-Generators are commonly used in the oil-sand industry in the heavy fuel oil extraction process. They are composed of three main parts: the burner, the radiant and convective sections. Natural gas is burned through staged diffusive flames stabilized by the burner. The heat generated by the combustion is transferred to the water flowing through the piping system in the radiant and convective sections. The steam produced within the pipes is then directed to the ground to reduce the oil viscosity and allow its pumping. With the rapid development of the oil-sand industry, the number of OTSG in operation has increased as well as the associated emissions of environmental pollutants, especially the Nitrous Oxides (NOₓ). To limit the environmental degradation, various international environmental agencies have established regulations on the pollutant discharge and pushed to reduce the NOₓ release. To meet these constraints, OTSG constructors have to rely on more and more advanced tools to study and predict the NOₓ emission. With the increase of the computational resources, Computational Fluid Dynamics (CFD) has emerged as a flexible tool to analyze the combustion and pollutant formation process. Moreover, to optimize the burner operating condition regarding the NOx emission, field characterization and measurements are usually accomplished. However, these kinds of experimental campaigns are particularly time-consuming and sometimes even impossible for industrial plants with strict operation schedule constraints. Therefore, the application of CFD seems to be more adequate in order to provide guidelines on the NOₓ emission and reduction problem. In the present work, two different software are employed to simulate the combustion process in an OTSG, namely the commercial software ANSYS Fluent and the open source software OpenFOAM. RANS (Reynolds-Averaged Navier–Stokes) equations combined with the Eddy Dissipation Concept to model the combustion and closed by the k-epsilon model are solved. A mesh sensitivity analysis is performed to assess the independence of the solution on the mesh. In the first part, the results given by the two software are compared and confronted with experimental data as a mean to assess the numerical modelling. Flame temperatures and chemical composition are used as reference fields to perform this validation. Results show a fair agreement between experimental and numerical data. In the last part, OpenFOAM is employed to simulate several operating conditions, and an Emission Characteristic Map of the combustion system is generated. The sources of high NOₓ production inside the OTSG are pointed and correlated to the physics of the flow. CFD is, therefore, a useful tool for providing an insight into the NOₓ emission phenomena in OTSG. Sources of high NOₓ production can be identified, and operating conditions can be adjusted accordingly. With the help of RANS simulations, an Emission Characteristics Map can be produced and then be used as a guide for a field tune-up.

Keywords: combustion, computational fluid dynamics, nitrous oxides emission, once-through-steam-generators

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Authors: Abootaleb Shirvani, Svetlozar Rachev

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ESG stands for Environmental, Social, and Governance and is a non-financial factor that investors use to specify material risks and growth opportunities in their analysis process. ESG ratings provide a quantitative measure of socially responsible investment, and it is essential to incorporate ESG ratings when modeling the dynamics of asset returns. In this article, we propose a triple subordinated Lévy process for incorporating numeric ESG ratings into dynamic asset pricing theory to model the time series properties of the stock returns. The motivation for introducing three layers of subordinator is twofold. The first two layers of subordinator capture the skew and fat-tailed properties of the stock return distribution that cannot be explained well by the existing Lévy subordinated model. The third layer of the subordinator introduces ESG valuation and incorporates numeric ESG ratings into dynamic asset pricing theory and option pricing. We employ the triple subordinator Lévy model for developing the ESG-valued stock return model, derive the implied ESG score surfaces for Microsoft, Apple, and Amazon stock returns, and compare the shape of the ESG implied surface scores for these stocks.

Keywords: ESG scores, dynamic asset pricing theory, multiple subordinated modeling, Lévy processes, option pricing

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Authors: Javier Varillas, Jorge Alcalá

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We investigate dislocation avalanche phenomena in face-centered cubic (FCC) and body-centered cubic (BCC) crystals using massive, large-scale molecular dynamics (MD) simulations. The analysis is focused on the intermittent development of dense dislocation arrangements subjected to uniaxial tensile straining under displacement control. We employ a novel computational scheme that allows us to inject an entangled dislocation structure in periodic MD domains. We assess the emission of plastic bursts (or dislocation avalanches) in terms of the sharp stress drops detected in the stress-strain curve. The plastic activity corresponds to the sporadic operation of specific dislocation glide processes exhibiting quiescent periods between successive avalanche events. We find that the plastic intermittences in our simulations do not overlap in time under sufficiently low strain rates as dissipation operates faster than driving, where the dense dislocation networks evolve through the emission of dislocation avalanche events whose carried slip adheres to self-organized power-law distributions. These findings enable the extension of the slip distributions obtained from strict displacement-controlled micropillar compression experiments towards smaller values of slip size. Our results furnish further understanding upon the development of entangled dislocation networks in metal plasticity, including specific mechanisms of dislocation propagation and annihilation, along with the evolution of specific dislocation populations through dislocation density analyses.

Keywords: dislocations, intermittent plasticity, molecular dynamics, slip distributions

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Authors: Nqobile Muleya, Winston Garira, Godwin Mchau

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Citrus Black Spot (CBS) is a fungal disease that is responsible for huge economical loss and poses a threat to the citrus industry worldwide. We construct a mathematical model framework for citrus black spot between fruits to characterise the dynamics of the disease development, paying attention to the pathogen life cycle. We have made an observation from the model analysis that the initial inoculum from ascomata is very important for disease development and thereafter it is no longer important due to conidia which is responsible for secondary infection. Most importantly, the model indicated that ascospores and conidia are very important parameters in developing citrus black spot within a short distance. The basic reproductive number and its importance in relation to citrus black spot persistence are outlined. A numerical simulation of the model was done to explain the theoretical findings.

Keywords: epidemiological modelling, Guidnardia citricarpa, life cycle stage, fungal, disease development

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Authors: Prasanthi Malapati, R. Reshma, Vijay Soni, Perumal Yogeeswari, Dharmarajan Sriram

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In the present study, we attempted to develop Mycobacterium tuberculosis (Mtb) inhibitors by exploring the pharmaceutically underexploited enzyme targets which are majorly involved in cell wall biosynthesis of mycobacteria. For this purpose, glutamate racemase (coded by MurI gene) was selected. This enzyme racemize L-glutamate to D-glutamate required for the construction of peptidoglycan in the bacterial cell wall synthesis process. Furthermore this enzyme is neither expressed nor its product, D-glutamate is normally found in mammals, and hence designing inhibitors against this enzyme will not affect the host system as well act as potential antitubercular drugs. A library of BITS in house compounds were screened against Mtb MurI enzyme. Based on docking score, interactions and synthetic feasibility one hit lead was identified. Further optimization of lead was attempted and its derivatives were synthesized. Forty eight derivatives of 2-phenylbenzo[d]oxazole and 2-phenylbenzo[d]thiazole were synthesized and evaluated for Mtb MurI inhibition study, in vitro activities against Mtb, cytotoxicity against RAW 264.7 cell line. Chemical derivatization of the lead resulted in compounds NR-1213 AND NR-1124 as the potent M. tuberculosis glutamate racemase inhibitors with IC50 of 4-5µM which are remarkable and were found to be non-cytotoxic. Molecular dynamics, dormant models and cardiotoxicity studies of the most active molecules are in process.

Keywords: cell wall biosynthesis, dormancy, glutamate racemase, tuberculosis

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Authors: C. Patrascioiu, M. Jamali

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The paper deals with the simulation of the crude distillation process using the Unisim Design simulator. The necessity of simulating this process is argued both by considerations related to the design of the crude distillation column, but also by considerations related to the design of advanced control systems. In order to use the Unisim Design simulator to simulate the crude distillation process, the identification of the simulators used in Romania and an analysis of the PRO/II, HYSYS, and Aspen HYSYS simulators were carried out. Analysis of the simulators for the crude distillation process has allowed the authors to elaborate the conclusions of the success of the crude modelling. A first aspect developed by the authors is the implementation of specific problems of petroleum liquid-vapors equilibrium using Unisim Design simulator. The second major element of the article is the development of the methodology and the elaboration of the simulation program for the crude distillation process, using Unisim Design resources. The obtained results validate the proposed methodology and will allow dynamic simulation of the process.  

Keywords: crude oil, distillation, simulation, Unisim Design, simulators

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Authors: Zhihua Xu

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In the era of globalization, the urban question is increasingly being posed in the form of a scale question. Scale theory provides a new perspective for analyzing various dynamics and their influences on urban development. After the reunification, how the government of the Hong Kong Special Administrative Region (SAR) interacts with the actors at various scales and carries out state rescaling are the keys to exploring the issue of urban development and governance in Hong Kong. This paper examines the entire planning process of the Hong Kong Section of the Guangzhou-Shenzhen-Hong Kong Express Rail Link, from project conception, design, to consultation, and fund application, to identify the actors at different scales involved in the process, and analyze the modes and consequences of their interaction. This study shows that after the reunification, the Hong Kong SAR Government takes the initiative to scale up to expand its hinterland. Intergovernmental institutional cooperation is an important mode of state rescaling for the Hong Kong SAR government. Meanwhile, the gradually growing civil society plays an important role in the rescaling of urban development. Local actors use scalar politics to construct discourses and take actions at multiple scales to challenge the government’s proposal and trigger a discussion on the project throughout the Hong Kong society. The case study of Hong Kong can deepen the understanding of state rescaling of territorial organizations in the context of institutional transformation and enrich the theoretical connotation of state rescaling. It also helps the Mainland government to better understand the case of Hong Kong and formulate appropriate.

Keywords: Hong Kong, state rescaling, scalar politics, Hong Kong section of the Guangzhou-Shenzhen-Hong Kong express rail link, urban governance

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Authors: Olivier Delage, Hassan Bencherif, Alain Bourdier

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Signal decomposition approaches represent an important step in time series analysis, providing useful knowledge and insight into the data and underlying dynamics characteristics while also facilitating tasks such as noise removal and feature extraction. As most of observational time series are nonlinear and nonstationary, resulting of several physical processes interaction at different time scales, experimental time series have fluctuations at all time scales and requires the development of specific signal decomposition techniques. Most commonly used techniques are data driven, enabling to obtain well-behaved signal components without making any prior-assumptions on input data. Among the most popular time series decomposition techniques, most cited in the literature, are the empirical mode decomposition and its variants, the empirical wavelet transform and singular spectrum analysis. With increasing popularity and utility of these methods in wide ranging applications, it is imperative to gain a good understanding and insight into the operation of these algorithms. In this work, we describe all of the techniques mentioned above as well as their ability to denoise signals, to capture trends, to identify components corresponding to the physical processes involved in the evolution of the observed system and deduce the dimensionality of the underlying dynamics. Results obtained with all of these methods on experimental total ozone columns and rainfall time series will be discussed and compared

Keywords: denoising, empirical mode decomposition, singular spectrum analysis, time series, underlying dynamics, wavelet analysis

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Authors: Ernesto A. Lagarda-Leyva, Manuel A. Valenzuela L., José G. Oshima C., Arnulfo A. Naranjo-Flores

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From August to December of 2016, a diagnostic and strategic planning study was carried out on the supply chain of the company Agropecuaria GABO S.A. de C.V. The final product of the study was the development of the strategic plan and a project portfolio to meet the demands of the three links in the supply chain of the Roma tomato exported annually to the United States of America. In this project, the strategic objective of ensuring the proper handling of the product was selected and one of the goals associated with this was the employment of quantitative methods to support decision making. Considering the antecedents, the objective of this case study was to develop a model to analyze the behavioral dynamics in the distribution chain, from the logistics of storage and shipment of Roma tomato in 81-case pallets (11.5 kg per case), to the two pre-cooling rooms and eventual loading onto transports, seeking to reduce the bottleneck and the associated costs by means of a dynamic interface. The methodology used was that of system dynamics, considering four phases that were adapted to the purpose of the study: 1) the conceptualization phase; 2) the formulation phase; 3) the evaluation phase; and 4) the communication phase. The main practical conclusions lead to the possibility of reducing both the bottlenecks in the cooling rooms and the costs by simulating scenarios and modifying certain policies. Furthermore, the creation of the dynamic interface between the model and the stakeholders was achieved by generating interaction with buttons and simple instructions that allow making modifications and observing diverse behaviors.

Keywords: agrilogistics, distribution, scenarios, system dynamics

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Authors: Aakash Chhunchha, Assma Begum

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The qualitative aspects of hypersonic flow over a range of blunt bodies have been extensively analyzed in the past. It is well known that the curvature of a body’s geometry in the sonic region predominantly dictates the bow shock shape and its standoff distance from the body, while the surface pressure distribution depends on both the sonic region and on the local body shape. The present study is an extension to analyze the hypersonic flow characteristics over several blunt-nosed bodies using modern Computational Fluid Dynamics (CFD) tools to determine the shock shape and its effect on the heat flux around the body. 4 blunt-nosed models with cylindrical afterbodies were analyzed for a flow at a Mach number of 10 corresponding to the standard atmospheric conditions at an altitude of 50 km. The nose radii of curvature of the models range from a hemispherical nose to a flat nose. Appropriate numerical models and the supplementary convergence techniques that were implemented for the CFD analysis are thoroughly described. The flow contours are presented highlighting the key characteristics of shock wave shape, shock standoff distance and the sonic point shift on the shock. The variation of heat flux, due to different shock detachments for various models is comprehensively discussed. It is observed that the more the bluntness of the nose radii, the farther the shock stands from the body; and consequently, the less the surface heating at the nose. The results obtained from the CFD analyses are compared with approximated theoretical engineering correlations. Overall, a satisfactory agreement is observed between the two.

Keywords: aero-thermodynamics, blunt-nosed bodies, computational fluid dynamics (CFD), hypersonic flow

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Authors: Minh Quang Le, Dane Taylor

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Convection is a well-studied topic in fluid dynamics, yet it is less understood in the context of networks flows. Here, we incorporate techniques from topological data analysis (namely, persistent homology) to automate the detection and characterization of convective/cyclic/chiral flows over networks, particularly those that arise for irreversible Markov chains (MCs). As two applications, we study convection cycles arising under the PageRank algorithm, and we investigate chiral edges flows for a stochastic model of a bi-monomer's configuration dynamics. Our experiments highlight how system parameters---e.g., the teleportation rate for PageRank and the transition rates of external and internal state changes for a monomer---can act as homology regularizers of convection, which we summarize with persistence barcodes and homological bifurcation diagrams. Our approach establishes a new connection between the study of convection cycles and homology, the branch of mathematics that formally studies cycles, which has diverse potential applications throughout the sciences and engineering.

Keywords: homology, persistent homolgy, markov chains, convection cycles, filtration

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Authors: Mayada Attia Ibrahim

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Evaluating and developing the electroplating production process is a key challenge in this type of process. The process is influenced by several factors such as process parameters, process costs, and production environments. Analyzing and optimizing all these factors together requires extensive analytical techniques that are not available in real-case industrial entities. This paper presents a practice-based framework for the evaluation and optimization of some of the crucial factors that affect the costs and production times associated with this type of process, energy costs, material costs, and product flow times. The proposed approach uses Design of Experiments, Discrete-Event Simulation, and Theory of Constraints were respectively used to identify the most significant factors affecting the production process and simulate a real production line to recognize the effect of these factors and assign possible bottlenecks. Several scenarios are generated as corrective strategies for improving the production line. Following that, data envelopment analysis CCR input-oriented DEA model is used to evaluate and optimize the suggested scenarios.

Keywords: electroplating process, simulation, design of experiment, performance optimization, theory of constraints, data envelopment analysis

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Authors: Pisut Painmanakul, Thawatchai Chintateerachai, Supanid Lertlapwasin, Nusara Rojvilavan, Tanun Chalermsinsuwan, Nattawin Chawaloesphonsiya, Onanong Larpparisudthi

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Conventional coagulation, advance oxidation process (AOPs), and the combined process were evaluated and compared for its suitability to treat the stabilized cutting-oil wastewater. The 90% efficiency was obtained from the coagulation at Al2(SO4)3 dosage of 150 mg/L and pH 7. On the other hands, efficiencies of AOPs for 30 minutes oxidation time were 10% for acoustic oxidation, 12% for acoustic oxidation with hydrogen peroxide, 76% for Fenton, and 92% sono-Fenton processes. The highest efficiency for effective oil removal of AOPs required large amount of chemical. Therefore, AOPs were studied as a post-treatment after conventional separation process. The efficiency was considerable as the effluent COD can pass the standard required for industrial wastewater discharge with less chemical and energy consumption.

Keywords: cutting oily-wastewater, advance oxidation process, sono-fenton, combined process

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Authors: Nigar Kantarci Carsibasi

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Coarse-grained elastic network models, namely Gaussian network model (GNM) and Anisotropic network model (ANM), are utilized in order to investigate the fluctuation dynamics of Murine Double Minute 2 (MDM2), which is the native inhibitor of p53. Conformational dynamics of MDM2 are elucidated in unbound, p53 bound, and non-peptide small molecule inhibitor bound forms. With this, it is aimed to gain insights about the alterations brought to global dynamics of MDM2 by native peptide inhibitor p53, and two small molecule inhibitors (HDM201 and NVP-CGM097) that are undergoing clinical stages in cancer studies. MDM2 undergoes significant conformational changes upon inhibitor binding, carrying pieces of evidence of induced-fit mechanism. Small molecule inhibitors examined in this work exhibit similar fluctuation dynamics and characteristic mode shapes with p53 when complexed with MDM2, which would shed light on the design of novel small molecule inhibitors for cancer therapy. The results showed that residues Phe 19, Trp 23, Leu 26 reside in the minima of slowest modes of p53, pointing to the accepted three-finger binding model. Pro 27 displays the most significant hinge present in p53 and comes out to be another functionally important residue. Three distinct regions are identified in MDM2, for which significant conformational changes are observed upon binding. Regions I (residues 50-77) and III (residues 90-105) correspond to the binding interface of MDM2, including (α2, L2, and α4), which are stabilized during complex formation. Region II (residues 77-90) exhibits a large amplitude motion, being highly flexible, both in the absence and presence of p53 or other inhibitors. MDM2 exhibits a scattered profile in the fastest modes of motion, while binding of p53 and inhibitors puts restraints on MDM2 domains, clearly distinguishing the kinetically hot regions. Mode shape analysis revealed that the α4 domain controls the size of the cleft by keeping the cleft narrow in unbound MDM2; and open in the bound states for proper penetration and binding of p53 and inhibitors, which points to the induced-fit mechanism of p53 binding. P53 interacts with α2 and α4 in a synchronized manner. Collective modes are shifted upon inhibitor binding, i.e., second mode characteristic motion in MDM2-p53 complex is observed in the first mode of apo MDM2; however, apo and bound MDM2 exhibits similar features in the softest modes pointing to pre-existing modes facilitating the ligand binding. Although much higher amplitude motions are attained in the presence of non-peptide small molecule inhibitor molecules as compared to p53, they demonstrate close similarity. Hence, NVP-CGM097 and HDM201 succeed in mimicking the p53 behavior well. Elucidating how drug candidates alter the MDM2 global and conformational dynamics would shed light on the rational design of novel anticancer drugs.

Keywords: cancer, drug design, elastic network model, MDM2

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Authors: Yousef I. Salamin

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Theoretical investigations, analytical as well as numerical, have shown that electrons can be accelerated to GeV energies by the process of cyclotron auto-resonance acceleration (CARA). In CARA, the particle would be injected along the lines of a uniform magnetic field aligned parallel to the direction of propagation of a plane-wave radiation field. Unfortunately, an accelerator based on CARA would be prohibitively too long and too expensive to build and maintain. However, the process stands a better chance of success near the polar cap of a compact object (such as a neutron star, a black hole or a magnetar) or in an environment created in the wake of a binary neutron-star or blackhole merger. Dynamics of the nuclides ₁H¹, ₂He⁴, ₂₆Fe⁵⁶, and ₂₈Ni⁶², in such astrophysical conditions, have been investigated by single-particle calculations and many-particle simulations. The investigations show that these nuclides can reach ZeV energies (1 ZeV = 10²¹ eV) due to interaction with super-intense radiation of wavelengths = 1 and 10 m and = 50 pm and magnetic fields of strengths at the mega- and giga-tesla levels. Examples employing radiation intensities in the range 10³²-10⁴² W/m² have been used. Employing a two-parameter model for representing the radiation field, CARA is analytically generalized to include any state of polarization, and the basic working equations are derived rigorously and in closed analytic form.

Keywords: compact objects, cosmic-ray acceleration, cyclotron auto-resonance, polarization effects, zevatron

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Authors: Esayas Geleta

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Within the last two decades in many sub-Saharan African countries, a large-scale acquisition (lease, concession, outright purchase) of extensive areas of farmland commonly labeled as ‘idle’ and ‘under-utilized’ has resulted in displacement and dispossession and dispossession without ‘compensation.’ This paper seeks to critically illustrate the processes and the consequences of the ‘land grabbing project’ in Ethiopia. Drawing on the theory of participatory development and empirical studies undertaken in Ethiopia, the paper elucidates the power dynamics that influence how and why dislocation and dispossession occur. The paper then demonstrates why the land-grabbing project, which was hugely supported by many international organizations, has largely failed in Ethiopia. Through a critical analysis of the process of ‘land grabbing’ in Ethiopia, the paper contributes to a more adequate and critical understanding of contemporary land deals and their social and environmental consequences.

Keywords: land grabbing, human rights, dispossession, resistance, governance

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Authors: Han Ding, Wang Xiaoliang, Duan Dengping

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During the process of airship design, the layout and the geometric shape of the hull and fins are crucial to the motion characteristics of the airship. In this paper, we obtained the quantification motion sensitivity of the airship to geometric parameters through turning circles and horizontal/vertical zigzag maneuvers by the parameterization of airship shape and building the dynamic model using Lagrangian approach and MATLAB Simulink program. In the dynamics simulation program, the affection of geometric parameters to the mass, center of gravity, moments of inertia, product of inertia, added mass and the aerodynamic forces and moments have been considered.

Keywords: airship, Lagrangian approach, turning circles, horizontal/vertical zigzag maneuvers

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Authors: Sh. Arzani, H. Kazemi Esfeh, Y. Galeh Zadeh, V. Akbari

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Ethylene dichloride is a colorless liquid with a smell like chloroform. EDC is classified in the simple hydrocarbon group which is obtained from chlorinating ethylene gas. Its chemical formula is C2H2Cl2 which is used as the main mediator in VCM production. Therefore, the purification process of EDC is important in the petrochemical process. In this study, the purification unit of EDC was simulated, and then validation was performed. Finally, the impact of process parameter was studied for the degree of EDC purity. The results showed that by increasing the feed flow, the reflux impure combinations increase and result in an EDC purity decrease.

Keywords: ethylene dichloride, purification, edc, simulation

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Authors: Likewin Thomas, M. V. Manoj Kumar, B. Annappa

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Traditional execution process follows the path of execution drawn by the process analyst without observing the behaviour of resource and other real-time constraints. Identifying process model, predicting the behaviour of resource and recommending the optimal path of execution for a real time process is challenging. The proposed AlfyMiner: αyM iner gives a new dimension in process execution with the novel techniques Process Model Analyser: PMAMiner and Resource behaviour Analyser: RBAMiner for recommending the probable path of execution. PMAMiner discovers next probable activity for currently executing activity in an online process using variant matching technique to identify the set of next probable activity, among which the next probable activity is discovered using decision tree model. RBAMiner identifies the resource suitable for performing the discovered next probable activity and observe the behaviour based on; load and performance using polynomial regression model, and waiting time using queueing theory. Based on the observed behaviour αyM iner recommend the probable path of execution with; next probable activity and the best suitable resource for performing it. Experiments were conducted on process logs of CoSeLoG Project1 and 72% of accuracy is obtained in identifying and recommending next probable activity and the efficiency of resource performance was optimised by 59% by decreasing their load.

Keywords: cross-organization process mining, process behaviour, path of execution, polynomial regression model

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Authors: Lior Davidovitch

Abstract:

Traditional training based on static models and case studies is the backbone of most teaching and training programs of engineering education. However, project management learning is characterized by dynamics models that requires new and enhanced learning method. The results of empirical experiments evaluating the effectiveness and efficiency of using cognitive simulator as a new training technique are reported. The empirical findings are focused on the impact of keeping and reviewing learning history in a dynamic and interactive simulation environment of engineering education. The cognitive simulator for engineering project management learning had two learning history keeping modes: manual (student-controlled), automatic (simulator-controlled) and a version with no history keeping. A group of industrial engineering students performed four simulation-runs divided into three identical simple scenarios and one complicated scenario. The performances of participants running the simulation with the manual history mode were significantly better than users running the simulation with the automatic history mode. Moreover, the effects of using the undo enhanced further the learning process. The findings indicate an enhancement of engineering students’ learning and decision making when they use the record functionality of the history during their engineering training process. Furthermore, the cognitive simulator as educational innovation improves students learning and training. The practical implications of using simulators in the field of engineering education are discussed.

Keywords: cognitive simulator, decision making, engineering learning, project management

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Authors: Virendra Nath, Vipin Kumar

Abstract:

Background: TypeII Diabetes mellitus is a foremost health problem worldwide, predisposing to increased mortality and morbidity. Undesirable effects of the current medications have prompted the researcher to develop more potential drug(s) against the disease. The peroxisome proliferator-activated receptors (PPARs) are members of the nuclear receptors family and take part in a vital role in the regulation of metabolic equilibrium. They can induce or repress genes associated with adipogenesis, lipid, and glucose metabolism. Aims: Investigation of PPARα/γ agonistic hits were screened by hierarchical virtual screening followed by molecular dynamics simulation and knowledge-based structure-activity relation (SAR) analysis using approved PPAR α/γ dual agonist. Methods: The PPARα/γ agonistic activity of compounds was searched by using Maestro through structure-based virtual screening and molecular dynamics (MD) simulation application. Virtual screening of nuclear-receptor ligands was done, and the binding modes with protein-ligand interactions of newer entity(s) were investigated. Further, binding energy prediction, Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit along with the structural comparative analysis of approved PPARα/γ agonists with screened hit was done for knowledge-based SAR. Results and Discussion: The silicone chip-based approach recognized the most capable nine hits and had better predictive binding energy as compared to the reference drug compound (Tesaglitazar). In this study, the key amino acid residues of binding pockets of both targets PPARα/γ were acknowledged as essential and were found to be associated in the key interactions with the most potential dual hit (ChemDiv-3269-0443). Stability studies using molecular dynamics (MD) simulation of PPARα and γ complex was performed with the most promising hit and found root mean square deviation (RMSD) stabile around 2Å and 2.1Å, respectively. Frequency distribution data also revealed that the key residues of both proteins showed maximum contacts with a potent hit during the MD simulation of 20 nanoseconds (ns). The knowledge-based SAR studies of PPARα/γ agonists were studied using 2D structures of approved drugs like aleglitazar, tesaglitazar, etc. for successful designing and synthesis of compounds PPARγ agonistic candidates with anti-hyperlipidimic potential.

Keywords: computational, diabetes, PPAR, simulation

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Authors: Pawel Skruch, Marek Dlugosz

Abstract:

The paper starts with a general model of the temperature dynamics in buildings. The modelling approach relies on thermodynamics, in particular heat transfer, principles. The model considers heat loses by conduction and ventilation and internal heat gains. The parameters of the model can be determined uniquely from the geometry of the building and from thermal properties of construction materials. The model is presented using state space notation and this form is used in the control design procedure. A sliding surface is defined by the system output and the desired trajectory. The control law is designed to force the trajectory of the system from any initial condition to the sliding surface in finite time. The trajectory of the system after reaching the sliding surface remains on it. A simulation example is included to verify the approach and to demonstrate the achievable performance improvement by the proposed solution in the temperature control in buildings.

Keywords: modelling, building, temperature dynamics, sliding-mode control, sliding surface

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Authors: Tivani Phosa Mashamba-Thompson, Mahmoud E. S. Soliman

Abstract:

To date, the cause of neurodegeneration is not well understood and diseases that stem from neurodegeneration currently have no known cures. Cathepsin B (CB) enzyme is known to be involved in the production of peptide neurotransmitters and toxic peptides in neurodegenerative diseases (NDs). CA-074Me is a membrane-permeable irreversible selective cathepsin B (CB) inhibitor as confirmed by in vivo studies. Due to the lack of the crystal structure, the binding mode of CA-074Me with the human CB at molecular level has not been previously reported. The main aim of this study is to gain an insight into the binding mode of CB CA-074Me to human CB using various computational tools. Herein, molecular dynamics simulations, binding free energy calculations and per-residue energy decomposition analysis were employed to accomplish the aim of the study. Another objective was to identify novel CB inhibitors based on the structure of CA-074Me using fragment based drug design using scaffold hoping drug design approach. Results showed that two of the designed ligands (hit 1 and hit 2) were found to have better binding affinities than the prototype inhibitor, CA-074Me, by ~2-3 kcal/mol. Per-residue energy decomposition showed that amino acid residues Cys29, Gly196, His197 and Val174 contributed the most towards the binding. The Van der Waals binding forces were found to be the major component of the binding interactions. The findings of this study should assist medicinal chemist towards the design of potential irreversible CB inhibitors.

Keywords: cathepsin B, scaffold hopping, docking, molecular dynamics, binding-free energy, neurodegerative diseases

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Authors: Guillaume Craveur

Abstract:

This study shows the opportunity to use numerical tools dedicated to Fire Safety Engineering for the Rolling Stock. Indeed, some lawful requirements can now be demonstrated by using numerical tools. The first part of this study presents the use of modelling evacuation tool to satisfy the criteria of evacuation time for the rolling stock. The buildingEXODUS software is used to model and simulate the evacuation of rolling stock. Firstly, in order to demonstrate the reliability of this tool to calculate the complete evacuation time, a comparative study was achieved between a real test and simulations done with buildingEXODUS. Multiple simulations are performed to capture the stochastic variations in egress times. Then, a new study is done to calculate the complete evacuation time of a train with the same geometry but with a different interior architecture. The second part of this study shows some applications of Computational Fluid Dynamics. This work presents the approach of a multi scales validation of numerical simulations of standardized tests with Fire Dynamics Simulations software developed by the National Institute of Standards and Technology (NIST). This work highlights in first the cone calorimeter test, described in the standard ISO 5660, in order to characterize the fire reaction of materials. The aim of this process is to readjust measurement results from the cone calorimeter test in order to create a data set usable at the seat scale. In the second step, the modelisation concerns the fire seat test described in the standard EN 45545-2. The data set obtained thanks to the validation of the cone calorimeter test was set up in the fire seat test. To conclude with the third step, after controlled the data obtained for the seat from the cone calorimeter test, a larger scale simulation with a real part of train is achieved.

Keywords: fire safety engineering, numerical tools, rolling stock, multi-scales validation

Procedia PDF Downloads 301