Search results for: mechanistic approach

Authors: Benchamat Laksaniyanon, Padcharee Phasuk, Rungtawan Boonphanakan

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With globalization, organizations had to adjust to an unstable environment in order to survive in a competitive arena. Typically within the field of management, different types of organizations include mechanistic, bureaucratic and organic ones. In fact, bureaucratic and mechanistic organizations have some characteristics in common. Bureaucracy is one type of Thailand organization which adapted from mechanistic concept to develop an organization that is suitable for the characteristic and culture of Thailand. The objective of this study is to compare the adjustment strategies of both organizations in order to find key performance indicators (KPI) suitable for improving organization in Thailand. The methodology employed is binary logistic regression. The results of this study will be valuable for developing future management strategies for both bureaucratic and mechanistic organizations.

Keywords: mechanistic, bureaucratic and organic organization, binary logistic regression, key performance indicators (KPI)

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Authors: Shahbaz G. Hassan

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Water quality models are very important to predict the changes in surface water quality for environmental management. The aim of this paper is to give an overview of the water qualities, and to provide directions for selecting models in specific situation. Water quality models include one kind of model based on a mechanistic approach, while other models simulate water quality without considering a mechanism. Mechanistic models can be widely applied and have capabilities for long-time simulation, with highly complexity. Therefore, more spaces are provided to explain the principle and application experience of mechanistic models. Mechanism models have certain assumptions on rivers, lakes and estuaries, which limits the application range of the model, this paper introduces the principles and applications of water quality model based on the above three scenarios. On the other hand, mechanistic models are more easily to compute, and with no limit to the geographical conditions, but they cannot be used with confidence to simulate long term changes. This paper divides the empirical models into two broad categories according to the difference of mathematical algorithm, models based on artificial intelligence and models based on statistical methods.

Keywords: empirical models, mathematical, statistical, water quality

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Authors: Machimontorn Promtong, Sherman C. P. Cheung, Guan H. Yeoh, Sara Vahaji, Jiyuan Tu

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The wide range of industrial applications involved with boiling flows promotes the necessity of establishing fundamental knowledge in boiling flow phenomena. For this purpose, a number of experimental and numerical researches have been performed to elucidate the underlying physics of this flow. In this paper, the improved wall boiling models, implemented on ANSYS CFX 14.5, were introduced to study subcooled boiling flow at elevated pressure. At the heated wall boundary, the Fractal model, Force balance approach and Mechanistic frequency model are given for predicting the nucleation site density, bubble departure diameter, and bubble departure frequency. The presented wall heat flux partitioning closures were modified to consider the influence of bubble sliding along the wall before the lift-off, which usually happens in the flow boiling. The simulation was performed based on the Two-fluid model, where the standard k-ω SST model was selected for turbulence modelling. Existing experimental data at around 5 bars were chosen to evaluate the accuracy of the presented mechanistic approach. The void fraction and Interfacial Area Concentration (IAC) are in good agreement with the experimental data. However, the predicted bubble velocity and Sauter Mean Diameter (SMD) are over-predicted. This over-prediction may be caused by consideration of only dispersed and spherical bubbles in the simulations. In the future work, the important physical mechanisms of bubbles, such as merging and shrinking during sliding on the heated wall will be incorporated into this mechanistic model to enhance its capability for a wider range of flow prediction.

Keywords: subcooled boiling flow, computational fluid dynamics (CFD), mechanistic approach, two-fluid model

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Authors: T. C. Bera, A. Bansal, D. Nema

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During performing turning operation, cutting force plays a significant role in metal cutting process affecting tool-work piece deflection, vibration and eventually part quality. The present research work aims to develop a mechanistic cutting force model and to study the mechanistic constants used in the force model in case of turning operation. The proposed model can be used for the reliable and accurate estimation of the cutting forces establishing relationship of various force components (cutting force and feed force) with uncut chip thickness. The accurate estimation of cutting force is required to improve thin-walled part accuracy by controlling the tool-work piece deflection induced surface errors and tool-work piece vibration.

Keywords: turning, cutting forces, cutting constants, uncut chip thickness

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Authors: Siamack A. Shirazi, Farzin Darihaki

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Solid particles could be found in many multiphase flows, including transport pipelines and pipe fittings. Such particles interact with the pipe material and cause erosion which threats the integrity of the system. Therefore, predicting the erosion rate is an important factor in the design and the monitor of such systems. Mechanistic models can provide reliable predictions for many conditions while demanding only relatively low computational cost. Mechanistic models utilize a representative particle trajectory to predict the impact characteristics of the majority of the particle impacts that cause maximum erosion rate in the domain. The erosion caused by particle impacts is not only due to the direct impacts but also random impingements. In the present study, an alternative model has been introduced to describe the erosion due to random impingement of particles. The present model provides a realistic trend for erosion with changes in the particle size and particle Stokes number. The present model is examined against the experimental data and CFD simulation results and indicates better agreement with the data incomparison to the available models in the literature.

Keywords: erosion, mechanistic modeling, particles, multiphase flow, gas-liquid-solid

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Authors: Xiangtuo Chen, Paul-Henry Cournéde

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Crop yield prediction is a paramount issue in agriculture. The main idea of this paper is to find out efficient way to predict the yield of corn based meteorological records. The prediction models used in this paper can be classified into model-driven approaches and data-driven approaches, according to the different modeling methodologies. The model-driven approaches are based on crop mechanistic modeling. They describe crop growth in interaction with their environment as dynamical systems. But the calibration process of the dynamic system comes up with much difficulty, because it turns out to be a multidimensional non-convex optimization problem. An original contribution of this paper is to propose a statistical methodology, Multi-Scenarios Parameters Estimation (MSPE), for the parametrization of potentially complex mechanistic models from a new type of datasets (climatic data, final yield in many situations). It is tested with CORNFLO, a crop model for maize growth. On the other hand, the data-driven approach for yield prediction is free of the complex biophysical process. But it has some strict requirements about the dataset. A second contribution of the paper is the comparison of these model-driven methods with classical data-driven methods. For this purpose, we consider two classes of regression methods, methods derived from linear regression (Ridge and Lasso Regression, Principal Components Regression or Partial Least Squares Regression) and machine learning methods (Random Forest, k-Nearest Neighbor, Artificial Neural Network and SVM regression). The dataset consists of 720 records of corn yield at county scale provided by the United States Department of Agriculture (USDA) and the associated climatic data. A 5-folds cross-validation process and two accuracy metrics: root mean square error of prediction(RMSEP), mean absolute error of prediction(MAEP) were used to evaluate the crop prediction capacity. The results show that among the data-driven approaches, Random Forest is the most robust and generally achieves the best prediction error (MAEP 4.27%). It also outperforms our model-driven approach (MAEP 6.11%). However, the method to calibrate the mechanistic model from dataset easy to access offers several side-perspectives. The mechanistic model can potentially help to underline the stresses suffered by the crop or to identify the biological parameters of interest for breeding purposes. For this reason, an interesting perspective is to combine these two types of approaches.

Keywords: crop yield prediction, crop model, sensitivity analysis, paramater estimation, particle swarm optimization, random forest

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Authors: Abdulraaof H. Alqaili, Hamad A. Alsoliman

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Through progress in pavement design developments, a pavement design method was developed, which is titled the Mechanistic Empirical Pavement Design Guide (MEPDG). Nowadays, the evolution in roads network and highways is observed in Saudi Arabia as a result of increasing in traffic volume. Therefore, the MEPDG currently is implemented for flexible pavement design by the Saudi Ministry of Transportation. Implementation of MEPDG for local pavement design requires the calibration of distress models under the local conditions (traffic, climate, and materials). This paper aims to prepare data for calibration of MEPDG in Central Saudi Arabia. Thus, the first goal is data collection for the design of flexible pavement from the local conditions of the Riyadh region. Since, the modifying of collected data to input data is needed; the main goal of this paper is the analysis of collected data. The data analysis in this paper includes processing each: Trucks Classification, Traffic Growth Factor, Annual Average Daily Truck Traffic (AADTT), Monthly Adjustment Factors (MAFi), Vehicle Class Distribution (VCD), Truck Hourly Distribution Factors, Axle Load Distribution Factors (ALDF), Number of axle types (single, tandem, and tridem) per truck class, cloud cover percent, and road sections selected for the local calibration. Detailed descriptions of input parameters are explained in this paper, which leads to providing of an approach for successful implementation of MEPDG. Local calibration of MEPDG to the conditions of Riyadh region can be performed based on the findings in this paper.

Keywords: mechanistic-empirical pavement design guide (MEPDG), traffic characteristics, materials properties, climate, Riyadh

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Authors: Saurav S. Rath, Birendra K. David

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Generic pharmaceutical industry has to operate in strict timelines of product development and scale-up from lab to plant. Hence, detailed product & process understanding and implementation of appropriate mechanistic modelling and Quality-by-design (QbD) approaches are imperative in the product life cycle. This work provides example cases of such efforts in topical dosage products. Topical products are typically in the form of emulsions, gels, thick suspensions or even simple solutions. The efficacy of such products is determined by characteristics like rheology and morphology. Defining, and scaling up the right manufacturing process with a given set of ingredients, to achieve the right product characteristics presents as a challenge to the process engineer. For example, the non-Newtonian rheology varies not only with CPPs and CMAs but also is an implicit function of globule size (CQA). Hence, this calls for various mechanistic models, to help predict the product behaviour. This paper focusses on such models obtained from computational fluid dynamics (CFD) coupled with population balance modelling (PBM) and constitutive models (like shear, energy density). In a special case of the use of high shear homogenisers (HSHs) for the manufacture of thick emulsions/gels, this work presents some findings on (i) scale-up algorithm for HSH using shear strain, a novel scale-up parameter for estimating mixing parameters, (ii) non-linear relationship between viscosity and shear imparted into the system, (iii) effect of hold time on rheology of product. Specific examples of how this approach enabled scale-up across 1L, 10L, 200L, 500L and 1000L scales will be discussed.

Keywords: computational fluid dynamics, morphology, quality-by-design, rheology

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Authors: Tanwi Priya, Brijesh Kumar Mishra

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Occurrence of aromatic fractions of Natural Organic Matter (NOM) led to formation of carcinogenic disinfection by products such as trihalomethanes in chlorinated water. In the present study, the efficiency of aluminium based electrocoagulation on the removal of prominent aromatic groups such as phenol, hydrophobic auxochromes, and carboxyl groups from NOM enriched synthetic water has been evaluated using various spectral indices. The effect of electrocoagulation on turbidity has also been discussed. The variation in coagulation performance as a function of pH has been studied. Our result suggests that electrocoagulation can be considered as appropriate remediation approach to reduce trihalomethanes formation in water. It has effectively reduced hydrophobic fractions from NOM enriched low turbid water. The charge neutralization and enmeshment of dispersed colloidal particles inside metallic hydroxides is the possible mechanistic approach in electrocoagulation.

Keywords: aromatic fractions, electrocoagulation, natural organic matter, spectral indices

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Authors: Ashokkumar Subbiah

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This study investigates the impact of factors that influenced the success of construction planning for a major construction project in Qatar. An approach of participant observation is adopted which is informed by the principles of ethnography: one that reports the participants’ view of their world rather than imposing an artificial theoretical framework upon it. As participant observant, key factors were observed and identified that had an impact on the management and execution of the construction planning. It is found that a ‘shadow culture’ exists between the project participants which, it is argued, is only observable from the perspective of an embedded participant observer. The shadow culture acts to enable the management of the planning process, and its efficacy relates to the ‘quality’ of human inter-relationships amongst immediate stakeholders. Whilst this study uses the concept of shadow culture, it is treated as both a methodological stance and one of the findings of this research in the context of the major construction project in Qatar. The concept of shadow culture is not imposed upon the findings, but instead is used as a research tool: respondents report their own worldview and this is reported from the view of a participant observant in a manner that is understandable and useful to those who are not part of the construction project. The findings of this study identify similar factors influencing the planning process of the Qatar project, but the shadow culture predominantly influences these factors towards the failure of planning process. The research concludes by questioning the assumption that construction planning is a mechanistic process that has to be conducted solely by the planning team. Instead, it is a highly social phenomenon in which the seemingly mechanistic process is made workable by the quality of relationships that exist in the project. Drawing on this the final section provides a series of recommendations that may be helpful in enhancing the efficacy of project planning; these include better training/education at the pre-construction phase; recognition of the importance of shadow processes at management levels, and better appreciation of the impact of contract type and chosen procurement route.

Keywords: construction planning, participant observation, project participants, shadow culture

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Authors: Mohammed Russedul Islam, Shah M. Muniruzzaman, M. Kamrul-Al-Masud, Syed Sadat Morshed

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Bangladesh is one of the most climate vulnerable countries in the world. According to scientists it is predicted that temperature will raise 1-3% and precipitation 20% by 2050 in Bangladesh. Increased temperature and precipitation will deteriorate pavement structure in an accelerated rate. The study has found that pavement life will reduce significantly due to rise in temperature and precipitation in in a coastal road in Bangladesh. It will cause to increase the maintenance cost of the road. The study has found that reduction in pavement life will be caused due the decrease in stiffness and strength parameters of the pavement material due to high temperature and precipitation. It has found that use of new material costlier than the existing one will be necessary to prevent the reduction of pavement life. Eventually it will increase the re-construction cost of the road. The study has used mechanistic-empirical analysis method with a software GAMES (General analysis on multi-layered elastic systems) to find out the effect of temperature and precipitation rise on the pavement life. The study will help to guide road engineers of Bangladesh to prepare in advance to fight with the climate change effect.

Keywords: climate change, maintenance cost, mechanistic-empirical method, pavement life

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Authors: Niharika Keot, Manabendra Sarma

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A thorough investigation of Ln3+ complexes with more than one inner-sphere water molecule is crucial for designing high relaxivity contrast agents (CAs) used in magnetic resonance imaging (MRI). This study accomplished a comparative stability analysis of two hexadentate (H3cbda and H3dpaa) and two heptadentate (H4peada and H3tpaa) ligands with Ln3+ ions. The higher stability of the hexadentate H3cbda and heptadentate H4peada ligands has been confirmed by the binding affinity and Gibbs free energy analysis in aqueous solution. In addition, energy decomposition analysis (EDA) reveals the higher binding affinity of the peada4− ligand than the cbda3− ligand towards Ln3+ ions due to the higher charge density of the peada4− ligand. Moreover, a mechanistic overview of water exchange kinetics has been carried out based on the strength of the metal–water bond. The strength of the metal–water bond follows the trend Gd–O47 (w) > Gd–O39 (w) > Gd–O36 (w) in the case of the tris-aquated [Gd(cbda)(H2O)3] and Gd–O43 (w) > Gd–O40 (w) for the bis-aquated [Gd(peada)(H2O)2]− complex, which was confirmed by bond length, electron density (ρ), and electron localization function (ELF) at the corresponding bond critical points. Our analysis also predicts that the activation energy barrier decreases with the decrease in bond strength; hence kex increases. The 17O and 1H hyperfine coupling constant values of all the coordinated water molecules were different, calculated by using the second-order Douglas–Kroll–Hess (DKH2) approach. Furthermore, the ionic nature of the bonding in the metal–ligand (M–L) bond was confirmed by the Quantum Theory of Atoms-In-Molecules (QTAIM) and ELF along with energy decomposition analysis (EDA). We hope that the results can be used as a basis for the design of highly efficient Gd(III)-based high relaxivity MRI contrast agents for medical applications.

Keywords: MRI contrast agents, lanthanide chemistry, thermodynamic stability, water exchange kinetics

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Authors: Valeria Butera, Norihisa Fukaya, Jun-Chu Choi, Kazuhiko Sato, Yoong-Kee Choe

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Several silicon dioxide sources can react with dimethyl carbonate (DMC) in presence of alkali bases catalysts to ultimately produce tetramethoxysilane (TMOS). Experimental findings suggested that the reaction proceeds through several steps in which the first molecule of DMC is converted to dimethylsilyloxide (DMOS) and CO₂. Following the same mechanistic steps, a second molecule of DMC reacts with the DMOS to afford the final product TMOS. Using a cluster model approach, a quantum-mechanical investigation of the first part of the reaction leading to DMOS formation is reported with a twofold purpose: (1) verify the viability of the reaction mechanism proposed on the basis of experimental evidences .(2) compare the behaviors of three different alkali hydroxides MOH, where M=Li, K and Cs, to determine whether diverse ionic radius and charge density can be considered responsible for the observed differences in reactivity. Our findings confirm the observed experimental trend and furnish important information about the effective role of the alkali hydroxides giving an explanation of the different catalytic activity of the three metal cations.

Keywords: Alcoxysilanes production, cluster model approach, DFT, DMC conversion

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Authors: M. Jerold, V. Sivasubramanian

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

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

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Authors: Aliyu Adamu, Fahrul Huyop, Roswanira Abdul Wahab, Mohd Shahir Shamsir

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Halogenated organic compounds occur in huge amount in biosphere. This is attributable to the diverse use of halogen-based compounds in the synthesis of various industrially important products. Halogenated compound is toxic and may persist in the environment, thereby causing serious health and environmental pollution problems. L-2-haloacid dehalogenases (EC 3.8.1.2) catalyse the specific cleavage of carbon-halogen bond in L-isomers of halogenated compounds, which consequently reverse the effects of environmental halogen-associated pollution. To enhance the efficiency and utility of these enzymes, this study investigates the catalytic amino acid residues and the molecular functional mechanism of DehL, by classical molecular dynamic simulations, MM-PBSA and ab initio fragments molecular orbital (FMO) calculations. The results of the study will serve as the basis for the molecular engineering of the enzyme.

Keywords: DehL, Functional mechanism, Catalytic residues, L-2-haloacid dehalogenase

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Authors: L. Bikulciene, E. Venskaityte, G. Jarusevicius

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Non-stationary and nonlinear signals generated by living complex systems defy traditional mechanistic approaches, which are based on homeostasis. Previous our studies have shown that the evaluation of the interactions of physiological signals by using special analysis methods is suitable for observation of physiological processes. It is demonstrated the possibility of using deep physiological model, based interpretation of the changes of the human body’s functional states combined with an application of the analytical method based on matrix theory for the physiological signals analysis, which was applied on high risk cardiac patients. It is shown that evaluation of cardiac signals interactions show peculiar for each individual functional changes at the onset of hemodynamic restoration procedure. Therefore we suggest that the alterations of functional state of the body, after patients overcome surgery can be complemented by the data received from the suggested approach of the evaluation of functional variables interactions.

Keywords: cardiac diseases, complex systems theory, ECG analysis, matrix analysis

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Authors: Yichao Liu, Peter Fransson, Julian Heidecke, Jonas Wallin, Joacim Rockloev

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Dengue, a mosquito-borne viral disease, poses a significant public health challenge in endemic tropical or subtropical countries, including Sri Lanka. To reveal insights into the complexity of the dynamics of this disease and study the drivers, a comprehensive model capable of both robust forecasting and insightful inference of drivers while capturing the co-circulating of several virus strains is essential. However, existing studies mostly focus on only one aspect at a time and do not integrate and carry insights across the siloed approach. While mechanistic models are developed to capture immunity dynamics, they are often oversimplified and lack integration of all the diverse drivers of disease transmission. On the other hand, purely data-driven methods lack constraints imposed by immuno-epidemiological processes, making them prone to overfitting and inference bias. This research presents a hybrid model that combines machine learning techniques with mechanistic modelling to overcome the limitations of existing approaches. Leveraging eight years of newly reported dengue case data, along with socioeconomic factors, such as human mobility, weekly climate data from 2011 to 2018, genetic data detecting the introduction and presence of new strains, and estimates of seropositivity for different districts in Sri Lanka, we derive a data-driven vector (SEI) to human (SEIR) model across 16 regions in Sri Lanka at the weekly time scale. By conducting ablation studies, the lag effects allowing delays up to 12 weeks of time-varying climate factors were determined. The model demonstrates superior predictive performance over a pure machine learning approach when considering lead times of 5 and 10 weeks on data withheld from model fitting. It further reveals several interesting interpretable findings of drivers while adjusting for the dynamics and influences of immunity and introduction of a new strain. The study uncovers strong influences of socioeconomic variables: population density, mobility, household income and rural vs. urban population. The study reveals substantial sensitivity to the diurnal temperature range and precipitation, while mean temperature and humidity appear less important in the study location. Additionally, the model indicated sensitivity to vegetation index, both max and average. Predictions on testing data reveal high model accuracy. Overall, this study advances the knowledge of dengue transmission in Sri Lanka and demonstrates the importance of incorporating hybrid modelling techniques to use biologically informed model structures with flexible data-driven estimates of model parameters. The findings show the potential to both inference of drivers in situations of complex disease dynamics and robust forecasting models.

Keywords: compartmental model, climate, dengue, machine learning, social-economic

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Authors: Peyman Aela, Lu Zong, Guoqing Jing

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Recently, there has been growing interest in numerical modeling of ballast railway tracks. A commonly used mechanistic modeling approach for ballast is the discrete element method (DEM). Up to now, the effects of the contact model on ballast particle behavior have not been precisely examined. In this regard, selecting the appropriate contact model is mainly associated with the particle characteristics and the loading condition. Since ballast is cohesionless material, different contact models, including the linear spring, Hertz-Mindlin, and Hysteretic models, could be used to calculate particle-particle or wall-particle contact forces. Moreover, the simulation of a dynamic test is vital to investigate the effect of damping parameters on the ballast deformation. In this study, ballast box tests were simulated by DEM to examine the influence of different contact models on the mechanical behavior of the ballast layer under cyclic loading. This paper shows how the contact model can affect the deformation and damping of a ballast layer subjected to cyclic loading in a ballast box.

Keywords: ballast, contact model, cyclic loading, DEM

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Authors: Amir Zeb, Shailima Rampogu, Minky Son, Ayoung Baek, Sang H. Yoon, Keun W. Lee

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Neurotoxic insults activate calpain, which in turn produces truncated p25 from p35. p25 forms hyperactivated Cdk5/p25 complex, and thereby induces severe neuropathological aberrations including hyperphosphorylated tau, neuroinflammation, apoptosis, and neuronal death. Inhibition of Cdk5/p25 complex alleviates aberrant phosphorylation of tau to mitigate AD pathology. PHA-793887 and Roscovitine have been investigated as selective inhibitors of Cdk5/p25 with IC50 values 5nM and 160nM, respectively, but their mechanistic studies remain unknown. Herein, computational simulations have explored the binding mode and interaction mechanism of PHA-793887 and Roscovitine with Cdk5/p25. Docking results suggested that PHA-793887 and Rsocovitine have occupied the ATP-binding site of Cdk5 and obtained highest docking (GOLD) score of 66.54 and 84.03, respectively. Furthermore, molecular dynamics (MD) simulation demonstrated that PHA-793887 and Roscovitine established stable RMSD of 1.09 Å and 1.48 Å with Cdk5/p25, respectively. Profiling of polar interactions suggested that each inhibitor formed hydrogen bonds (H-bond) with catalytic residues of Cdk5 and could remain stable throughout the molecular dynamics simulation. Additionally, binding free energy calculation by molecular mechanics/Poisson–Boltzmann surface area (MM/PBSA) suggested that PHA-793887 and Roscovitine had lowest binding free energies of -150.05 kJ/mol and -113.14 kJ/mol, respectively with Cdk5/p25. Free energy decomposition demonstrated that polar energy by H-bond between the Glu81 of Cdk5 and PHA-793887 is the essential factor to make PHA-793887 highly selective towards Cdk5/p25. Overall, this study provided substantial evidences to explore mechanistic interactions of the selective inhibitors of Cdk5/p25 and could be used as fundamental considerations in the development of structure-based selective inhibitors of Cdk5/p25.

Keywords: Cdk5/p25 inhibition, molecular modeling of Cdk5/p25, PHA-793887 and roscovitine, selective inhibition of Cdk5/p25

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Authors: Ruchi Jain, Chinnakonda S. Gopinath

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The CO oxidation is a primary reaction in heterogeneous catalysis due to its potential to overcome the air pollution caused by various reasons. Indeed, in the study of sustainable catalysis, the role played by water is very important. The present work is focused on studying the effect of moisture on the sustainability of Co3O4 NR catalyst for CO oxidation reaction at ambient temperature. The catalytic activity, electronic structure and the mechanistic aspects of spinel Co3O4 nanorod surfaces have been explored in dry and wet atmosphere by near-ambient pressure photoelectron spectroscopic techniques (NAP-PES) with conventional x-ray (Al kα) and ultraviolet sources (He-I).Comparative NAPPES studies have been employed to understand the elucidation of the catalytic reaction pathway and the evolution of various surface species. The presence of water with CO+O2 plummet the catalytic activity due to the change in electronic nature from predominantly oxidic (without water in the feed) to few intermediates covered Co3O4 surface. However, ≥ 375 K Co3O4 surface recovers and regain oxidation activity, at least partially, even in the presence of water. Above mentioned observations are fully supported by the changes observed in the work function of Co3O4 in the presence of wet (H2O+CO+O2) compared to dry (CO+O2) conditions. Various type of surface species, such as CO(ads), carbonate, formate, are found to be on the catalyst surface depending on the reaction conditions. Under dry condition, CO couples with labile O atoms to form CO2, however under wet conditions it also interacts with surface OH groups results in the formation carbonate and formate intermediate. The carbonate acts at reaction inhibitor at room temperature, however proves as active intermediate at temperature 375 K or above. On the other hand, formate has proved to be reaction spectator due to its high stability. The intrinsic role of these species to suppress the oxidation has been demonstrated through a possible reaction mechanism under different reaction conditions.

Keywords: heterogeneous catalysis, surface chemistry, photoelectron spectroscopy, ambient oxidation

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Authors: Gabriel Gomez

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The very concept of information seeking behavior, and the means by which librarians teach users to gain information, that is information literacy, are at the heart of how libraries deliver information, but big data will forever change human interaction with information and the way such behavior is both studied and taught. Just as importantly, big data will orient the study of behavior towards commercial ends because of a tendency towards instrumentalist views of human behavior, something one might also call a trend towards behaviorism. This oral presentation seeks to explore how the impact of big data on understandings of human behavior might impact a library information science (LIS) view of human behavior and information literacy, and what this might mean for social justice aims and concomitant community action normally at the center of librarianship. The methodology employed here is a non-empirical examination of current understandings of LIS in regards to social justice alongside an examination of the benefits and dangers foreseen with the growth of big data analysis. The rise of big data within the ever-changing information environment encapsulates a shift to a more mechanistic view of human behavior, one that can easily encompass information seeking behavior and information use. As commercial aims displace the important political and ethical aims that are often central to the missions espoused by libraries and the social sciences, the very altruism and power relations found in LIS are at risk. In this oral presentation, an examination of the social justice impulses of librarians regarding power and information demonstrates how such impulses can be challenged by big data, particularly as librarians understand user behavior and promote information literacy. The creeping behaviorist impulse inherent in the emphasis big data places on specific solutions, that is answers to question that ask how, as opposed to larger questions that hint at an understanding of why people learn or use information threaten library information science ideals. Together with the commercial nature of most big data, this existential threat can harm the social justice nature of librarianship.

Keywords: big data, library information science, behaviorism, librarianship

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Authors: Agboka Komi Mensah, John Odindi, Elfatih M. Abdel-Rahman, Onisimo Mutanga, Henri Ez Tonnang

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Ecosystems are networks of organisms and populations that form a community of various species interacting within their habitats. Such habitats are defined by abiotic and biotic conditions that establish the initial limits to a population's growth, development, and reproduction. The habitat’s conditions explain the context in which species interact to access resources such as food, water, space, shelter, and mates, allowing for feeding, dispersal, and reproduction. Dispersal is an essential life-history strategy that affects gene flow, resource competition, population dynamics, and species distributions. Despite the importance of dispersal in population dynamics and survival, understanding the mechanism underpinning the dispersal of organisms remains challenging. For instance, when an organism moves into an ecosystem for survival and resource competition, its progression is highly influenced by extrinsic factors such as its physiological state, climatic variables and ability to evade predation. Therefore, greater spatial detail is necessary to understand organism dispersal dynamics. Understanding organisms dispersal can be addressed using empirical and mechanistic modelling approaches, with the adopted approach depending on the study's purpose Cellular automata (CA) is an example of these approaches that have been successfully used in biological studies to analyze the dispersal of living organisms. Cellular automata can be briefly described as occupied cells by an individual that evolves based on proper decisions based on a set of neighbours' rules. However, in the ambit of modelling individual organisms dispersal at the landscape scale, we lack user friendly tools that do not require expertise in mathematical models and computing ability; such as a visual analytics framework for tracking and forecasting the dispersal behaviour of organisms. The term "visual analytics" (VA) describes a semiautomated approach to electronic data processing that is guided by users who can interact with data via an interface. Essentially, VA converts large amounts of quantitative or qualitative data into graphical formats that can be customized based on the operator's needs. Additionally, this approach can be used to enhance the ability of users from various backgrounds to understand data, communicate results, and disseminate information across a wide range of disciplines. To support effective analysis of the dispersal of organisms at the landscape scale, we therefore designed Pydisp which is a free visual data analytics tool for spatiotemporal dispersal modeling built in Python. Its user interface allows users to perform a quick and interactive spatiotemporal analysis of species dispersal using bioecological and climatic data. Pydisp enables reuse and upgrade through the use of simple principles such as Fuzzy cellular automata algorithms. The potential of dispersal modeling is demonstrated in a case study by predicting the dispersal of Fopius arisanus (Sonan), endoparasitoids to control Bactrocera dorsalis (Hendel) (Diptera: Tephritidae) in Kenya. The results obtained from our example clearly illustrate the parasitoid's dispersal process at the landscape level and confirm that dynamic processes in an agroecosystem are better understood when designed using mechanistic modelling approaches. Furthermore, as demonstrated in the example, the built software is highly effective in portraying the dispersal of organisms despite the unavailability of detailed data on the species dispersal mechanisms.

Keywords: cellular automata, fuzzy logic, landscape, spatiotemporal

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Authors: Chandrashekar, R. T. Radhika, B. M. Venkatesha, S. Ananda, Shivalingegowda, T. S. Shashikumar, H. Ramachandra

Abstract:

The kinetics of the oxidation of amitriptyline (AT) by sodium N-bromotoluene sulphonamide (C₆H₅SO₂NBrNa) has been studied in an acidic buffer medium of pH 1.2 at 303 K. The oxidation reaction of AT was followed spectrophotometrically at maximum wavelength, 410 nm. The reaction rate shows a first order dependence each on concentration of AT and concentration of sodium N-bromotoluene sulphonamide. The reaction also shows an inverse fractional order dependence at low or high concentration of HCl. The dielectric constant of the solvent shows negative effect on the rate of reaction. The addition of halide ions and the reduction product of BAT have no significant effect on the rate. The rate is unchanged with the variation in the ionic strength (NaClO₄) of the medium. Addition of reaction mixtures to be aqueous acrylamide solution did not initiate polymerization, indicating the absence of free radical species. The stoichiometry of the reaction was found to be 1:1 and oxidation product of AT is identified. The Michaelis-Menton type of kinetics has been proposed. The CH₃C₆H₅SO₂NHBr has been assumed to be the reactive oxidizing species. Thermodynamical parameters were computed by studying the reactions at different temperatures. A mechanism consistent with observed kinetics is presented.

Keywords: amitriptyline, bromamine-T, kinetics, oxidation

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Authors: Mogens Saberi

Abstract:

The following article focuses on a new seismic design approach for Denmark. Denmark is located in a low seismic zone and up till now a general and very simplified approach has been used to accommodate the effect of seismic loading. The current used method is presented and it is found that the approach is on the unsafe side for many building types in Denmark. The damages during time due to earth quake is presented and a seismic map for Denmark is developed and presented. Furthermore, a new design approach is suggested and compared to the existing one. The new approach is relatively simple but captures the effect of seismic loading more realistic than the existing one. The new approach is believed to the incorporated in the Danish Deign Code for building structures.

Keywords: low seismicity, new design approach, earthquakes, Denmark

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Authors: Mounir Kehal

Abstract:

The post-globalization epoch has placed businesses everywhere in new and different competitive situations where knowledgeable, effective and efficient behavior has come to provide the competitive and comparative edge. Enterprises have turned to explicit - and even conceptualizing on tacit - knowledge management to elaborate a systematic approach to develop and sustain the intellectual capital needed to succeed. To be able to do that, you have to be able to visualize your organization as consisting of nothing but knowledge and knowledge flows, whilst being presented in a graphical and visual framework, referred to as automated organizational cartography. Hence, creating the ability of further actively classifying existing organizational content evolving from and within data feeds, in an algorithmic manner, potentially giving insightful schemes and dynamics by which organizational know-how is visualized. It is discussed and elaborated on most recent and applicable definitions and classifications of knowledge management, representing a wide range of views from mechanistic (systematic, data driven) to a more socially (psychologically, cognitive/metadata driven) orientated. More elaborate continuum models, for knowledge acquisition and reasoning purposes, are being used for effectively representing the domain of information that an end user may contain in their decision making process for utilization of available organizational intellectual resources (i.e. Autocart). In this paper, we present an empirical research study conducted previously to try and explore knowledge diffusion in a specialist knowledge domain.

Keywords: knowledge management, knowledge maps, knowledge diffusion, organizational cartography

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Authors: Eloise C. Tredenick, Troy W. Farrell, W. Alison Forster, Steven T. P. Psaltis

Abstract:

The agriculture industry requires improved efficacy of sprays being applied to crops. More efficacious sprays provide many environmental and financial benefits. The plant leaf cuticle is known to be the main barrier to diffusion of agrochemicals within the leaf. The importance of a mathematical model to simulate uptake of agrochemicals in plant cuticles has been noted, as the results of each uptake experiments are specific to each formulation of active ingredient and plant species. In this work we develop a mathematical model and numerical simulation for the uptake of ionic agrochemicals through aqueous pores in plant cuticles. We propose a nonlinear porous diffusion model of ionic agrochemicals in isolated cuticles, which provides additions to a simple diffusion model through the incorporation of parameters capable of simulating plant species' variations, evaporation of surface droplet solutions and swelling of the aqueous pores with water. The model could feasibly be adapted to other ionic active ingredients diffusing through other plant species' cuticles. We validate our theoretical results against appropriate experimental data, discuss the key sensitivities in the model and relate theoretical predictions to appropriate physical mechanisms.

Keywords: aqueous pores, ionic active ingredient, mathematical model, plant cuticle, porous diffusion

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Authors: Mounir Kehal, Adel Al Araifi

Abstract:

The post-globalisation epoch has placed businesses everywhere in new and different competitive situations where knowledgeable, effective and efficient behaviour has come to provide the competitive and comparative edge. Enterprises have turned to explicit- and even conceptualising on tacit- Knowledge Management to elaborate a systematic approach to develop and sustain the Intellectual Capital needed to succeed. To be able to do that, you have to be able to visualize your organization as consisting of nothing but knowledge and knowledge flows, whilst being presented in a graphical and visual framework, referred to as automated organizational cartography. Hence, creating the ability of further actively classifying existing organizational content evolving from and within data feeds, in an algorithmic manner, potentially giving insightful schemes and dynamics by which organizational know-how is visualised. It is discussed and elaborated on most recent and applicable definitions and classifications of knowledge management, representing a wide range of views from mechanistic (systematic, data driven) to a more socially (psychologically, cognitive/metadata driven) orientated. More elaborate continuum models, for knowledge acquisition and reasoning purposes, are being used for effectively representing the domain of information that an end user may contain in their decision making process for utilization of available organizational intellectual resources (i.e. Autocart). In this paper we present likewise an empirical research study conducted previously to try and explore knowledge diffusion in a specialist knowledge domain.

Keywords: knowledge management, knowledge maps, knowledge diffusion, organizational cartography

Procedia PDF Downloads 390

Authors: Emir H. Pernet, Jeimy J. Cano

Abstract:

Maturity models, used descriptively to explain changes in reality or normatively to guide managers to make interventions to make organizations more effective and efficient, are based on the principles of statistical quality control promulgated by Shewhart in the years 30, and on the principles of PDCA continuous improvement (Plan, Do, Check, Act) developed by Deming and Juran. Some frameworks developed over the concept of maturity models includes COBIT, CMM, and ITIL. This paper presents some limitations of traditional maturity models, most of them based on points of reflection and analysis done by some authors. Almost all limitations are related to the mechanistic and reductionist approach of the principles over those models are built. As Systems Theory helps the understanding of the dynamics of organizations and organizational change, the development of a systemic maturity model can help to overcome some of those limitations. This document proposes a systemic maturity model, based on a systemic conceptualization of organizations, focused on the study of the functioning of the parties, the relationships among them, and their behavior as a whole. The concept of maturity from the system theory perspective is conceptually defined as an emergent property of the organization, which arises from as a result of the degree of alignment and integration of their processes. This concept is operationalized through a systemic function that measures the maturity of an organization, and finally validated by the measuring of maturity in organizations. For its operationalization and validation, the model was applied to measure the maturity of organizational Governance, Risk and Compliance (GRC) processes.

Keywords: GRC, maturity model, systems theory, viable system model

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Authors: Emma R. Arakelova, Stepan G. Grigoryan, Flora G. Arsenyan, Nelli S. Babayan, Ruzanna M. Grigoryan, Natalia K. Sarkisyan

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Novel nanosize zinc oxide composites of doxorubicin obtained by deposition of 180 nm thick zinc oxide film on the drug surface using DC-magnetron sputtering of a zinc target in the form of gels (PEO+Dox+ZnO and Starch+NaCMC+Dox+ZnO) were studied for drug delivery applications. The cancer specificity was revealed both in in vitro and in vivo models. The cytotoxicity of the test compounds was analyzed against human cancer (HeLa) and normal (MRC5) cell lines using MTT colorimetric cell viability assay. IC50 values were determined and compared to reveal the cancer specificity of the test samples. The mechanistic study of the most active compound was investigated using Flow cytometry analyzing of the DNA content after PI (propidium iodide) staining. Data were analyzed with Tree Star FlowJo software using cell cycle analysis Dean-Jett-Fox module. The in vivo anticancer activity estimation experiments were carried out on mice with inoculated ascitic Ehrlich’s carcinoma at intraperitoneal introduction of doxorubicin and its zinc oxide compositions. It was shown that the nanosize zinc oxide film deposition on the drug surface leads to the selective anticancer activity of composites at the cellular level with the range of selectivity index (SI) from 4 (Starch+NaCMC+Dox+ZnO) to 200 (PEO(gel)+Dox+ZnO) which is higher than that of free Dox (SI = 56). The significant increase in vivo antitumor activity (by a factor of 2-2.5) and decrease of general toxicity of zinc oxide compositions of doxorubicin in the form of the above mentioned gels compared to free doxorubicin were shown on the model of inoculated Ehrlich's ascitic carcinoma. Mechanistic studies of anticancer activity revealed the cytostatic effect based on the high level of DNA biosynthesis inhibition at considerable low concentrations of zinc oxide compositions of doxorubicin. The results of studies in vitro and in vivo behavior of PEO+Dox+ZnO and Starch+NaCMC+Dox+ZnO composites confirm the high potential of the nanosize zinc oxide composites as a vector delivery system for future application in cancer chemotherapy.

Keywords: anticancer activity, cancer specificity, doxorubicin, zinc oxide

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Authors: Shubham Dwivedi, Raghavender Medishetti, Rita Rani, Aarti Sevilimedu, Pushkar Kulkarni, Yogeeswari Perumal

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Autism Spectrum Disorder (ASD) is a complex neurodevelopmental disorder of early onset, characterized by impaired sociability, cognitive function and stereotypies. There is a significant urge to develop and establish new animal models with ASD-like characteristics for better understanding of underlying mechanisms. The aim of the present study was to develop a cost and time effective zebrafish model with quantifiable parameters to facilitate mechanistic studies as well as high-throughput screening of new molecules for autism. Zebrafish embryos were treated with valproic acid and a battery of behavioral tests (anxiety, inattentive behavior, irritability and social impairment) was performed on larvae at 7th day post fertilization, followed by study of molecular markers of autism. This model shows a significant behavioural impairment in valproic acid treated larvae in comparison to control which was again supported by alteration in few marker genes and proteins of autism. The model also shows a rescue of behavioural despair with positive control drugs. The model shows robust parameters to study behavior, molecular mechanism and drug screening approach in a single frame. Thus we postulate that our 7 days zebrafish larval model for autism can help in high throughput screening of new molecules on autism.

Keywords: autism, zebrafish, valproic acid, neurodevelopment, behavioral assay

Procedia PDF Downloads 130