Search results for: models synthesis

Authors: Gizachew Mulugeta Manahelohe, Khidmet Safarovich Shikhaliev

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There has been a significant surge in interest in the synthesis of heterocyclic compounds that contain hydroquinoline fragments. This surge can be attributed to the broad range of pharmaceutical and industrial applications that these compounds possess. The present study provides a comprehensive account of the synthesis of both linear and fused heterocyclic systems that incorporate hydroquinoline fragments. Furthermore, the pharmacological activity spectra of the synthesized compounds were assessed using the in silico method, employing the prediction of activity spectra of substances (PASS) program. Hydroquinoline nitriles 7 and 8 were prepared through the reaction of the corresponding hydroquinolinecarbaldehyde using a hydroxylammonium chloride/pyridine/toluene system and iodine in aqueous ammonia under ambient conditions, respectively. 2-Phenyl-1,3-oxazol-5(4H)-ones 9a,b and 10a,b were synthesized via the condensation of compounds 5a,b and 6a,b with hippuric acid in acetic acid in 30–60% yield. When activated, 7-methylazolopyrimidines 11a and b were reacted with N-alkyl-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline-6-carbaldehydes 6a and b, and triazolo/pyrazolo[1,5-a]pyrimidin-6-yl carboxylic acids 12a and b were obtained in 60–70% yield. The condensation of 7-hydroxy-1,2,3,4-tetramethyl-1,2-dihydroquinoline 3 h with dimethylacetylenedicarboxylate (DMAD) and ethyl acetoacetate afforded cyclic products 16 and 17, respectively. The condensation reaction of 6-formyl-7-hydroxy-1,2,2,4-tetramethyl-1,2-dihydroquinoline 5e with methylene-active compounds such as ethyl cyanoacetate/dimethyl-3-oxopentanedioate/ethyl acetoacetate/diethylmalonate/Meldrum’s acid afforded 3-substituted coumarins containing dihydroquinolines 19 and 21. Pentacyclic coumarin 22 was obtained via the random condensation of malononitrile with 5e in the presence of a catalytic amount of piperidine in ethanol. The biological activities of the synthesized compounds were assessed using the PASS program. Based on the prognosis, compounds 13a, b, and 14 exhibited a high likelihood of being active as inhibitors of gluconate 2-dehydrogenase, as well as possessing antiallergic, antiasthmatic, and antiarthritic properties, with a probability value (Pa) ranging from 0.849 to 0.870. Furthermore, it was discovered that hydroquinoline carbonitriles 7 and 8 tended to act as effective progesterone antagonists and displayed antiallergic, antiasthmatic, and antiarthritic effects (Pa = 0.276–0.827). Among the hydroquinolines containing coumarin moieties, compounds 17, 19a, and 19c were predicted to be potent progesterone antagonists, with Pa values of 0.710, 0.630, and 0.615, respectively.

Keywords: heterocyclic compound, hydroquinoline, Vilsmeier–Haack formulation, quinolone

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Authors: Abdullah E. Al-Mazrooei

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In this paper, we present a new kind of the bilinear systems in the form of state space model. The evolution of this system depends on the product of state vector by its self. The well known Lotak Volterra and Lorenz models are special cases of this new model. We also present here a generalization of Kalman filter which is suitable to work with the new bilinear model. An application to real measurements is introduced to illustrate the efficiency of the proposed algorithm.

Keywords: bilinear systems, state space model, Kalman filter, application, models

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Authors: A. Bahmanpour, I. Eames, C. Klettner, A. Dimakopoulos

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We develop a new set of diagnostic tools to analyze inundation into a model district using three-dimensional CFD simulations, with a view to generating a database against which to test simpler models. A three-dimensional model of Oregon city with different-sized groups of building next to the coastline is used to run calculations of the movement of a long period wave on the shore. The initial and boundary conditions of the off-shore water are set using a nonlinear inverse method based on Eulerian spatial information matching experimental Eulerian time series measurements of water height. The water movement is followed in time, and this enables the pressure distribution on every surface of each building to be followed in a temporal manner. The three-dimensional numerical data set is validated against published experimental work. In the first instance, we use the dataset as a basis to understand the success of reduced models - including 2D shallow water model and reduced 1D models - to predict water heights, flow velocity and forces. This is because models based on the shallow water equations are known to underestimate drag forces after the initial surge of water. The second component is to identify critical flow features, such as hydraulic jumps and choked states, which are flow regions where dissipation occurs and drag forces are large. Finally, we describe how future tsunami inundation models should be modified to account for the complex effects of buildings through drag and blocking.Financial support from UCL and HR Wallingford is greatly appreciated. The authors would like to thank Professor Daniel Cox and Dr. Hyoungsu Park for providing the data on the Seaside Oregon experiment.

Keywords: computational fluid dynamics, extreme events, loading, tsunami

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Authors: The Danh Phan

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House price forecasting is a main topic in the real estate market research. Effective house price prediction models could not only allow home buyers and real estate agents to make better data-driven decisions but may also be beneficial for the property policymaking process. This study investigates the housing market by using machine learning techniques to analyze real historical house sale transactions in Australia. It seeks useful models which could be deployed as an application for house buyers and sellers. Data analytics show a high discrepancy between the house price in the most expensive suburbs and the most affordable suburbs in the city of Melbourne. In addition, experiments demonstrate that the combination of Stepwise and Support Vector Machine (SVM), based on the Mean Squared Error (MSE) measurement, consistently outperforms other models in terms of prediction accuracy.

Keywords: house price prediction, regression trees, neural network, support vector machine, stepwise

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Authors: Erico R. Carmona, Lucas Hernandez-Saravia, Aliro Villacorta, Felipe Carevic

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Tailings and electronic waste (e-waste) are an important source of global contamination. Chile is one of Organisation for Economic Co-operation and Development (OECD) member countries that least recycled this kind of industrial waste, reaching only 3% of the total. Tailings and e-waste recycling offers a valuable tool to minimize the increasing accumulation of waste, supplement the scarcity of some raw materials and to obtain economic benefits through the commercialization of these. It should be noted that this type of industrial waste is an important source of valuable metals, such as copper, which allow generating new business and added value through its transformation into new materials with advanced physical and biological properties. In this sense, the development of nanotechnology has led to the creation of nanomaterials with multiple applications given their unique physicochemical properties. Among others, copper nanoparticles (CuNPs) have gained great interest due to their optical, catalytic, conductive properties, and particularly because of their broad-spectrum antimicrobial activity. There are different synthesis methods of copper nanoparticles; however, green synthesis is one of the most promising methodologies, since it is simple, low-cost, ecological, and generates stable nanoparticles, which makes it a promising methodology for scaling up. Currently, there are few initiatives that involve the development of methods for the recovery and transformation of copper from waste to produce nanoparticles with new properties and better technological benefits. Thus, the objective of this work is to show preliminary data about the develop a sustainable transformation process of tailings and e-waste that allows obtaining a copper-based nanotechnological product with potential antimicrobial applications. For this, samples of tailings and e-waste collected from Tarapacá and Antofagasta region of northern Chile were used to recover copper through efficient, ecological, and low-cost alkaline hydrometallurgical treatments, which to allow obtaining copper with a high degree of purity. On the other hand, the transformation process from recycled copper to a nanomaterial was carried out through a green synthesis approach by using vegetal organic residue extracts that allows obtaining CuNPs following methodologies previously reported by authors. Initial physical characterization with UV-Vis, FTIR, AFM, and TEM methodologies will be reported for CuNPs synthesized.

Keywords: nanomaterials, industrial waste, chile, recycling

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Authors: Jimeng Shi, Mahek Jain, Giri Narasimhan

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Time Series Forecasting (TSF) is used to predict the target variables at a future time point based on the learning from previous time points. To keep the problem tractable, learning methods use data from a fixed-length window in the past as an explicit input. In this paper, we study how the performance of predictive models changes as a function of different look-back window sizes and different amounts of time to predict the future. We also consider the performance of the recent attention-based Transformer models, which have had good success in the image processing and natural language processing domains. In all, we compare four different deep learning methods (RNN, LSTM, GRU, and Transformer) along with a baseline method. The dataset (hourly) we used is the Beijing Air Quality Dataset from the UCI website, which includes a multivariate time series of many factors measured on an hourly basis for a period of 5 years (2010-14). For each model, we also report on the relationship between the performance and the look-back window sizes and the number of predicted time points into the future. Our experiments suggest that Transformer models have the best performance with the lowest Mean Average Errors (MAE = 14.599, 23.273) and Root Mean Square Errors (RSME = 23.573, 38.131) for most of our single-step and multi-steps predictions. The best size for the look-back window to predict 1 hour into the future appears to be one day, while 2 or 4 days perform the best to predict 3 hours into the future.

Keywords: air quality prediction, deep learning algorithms, time series forecasting, look-back window

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Authors: Jose Juan Peña, J. Morales, J. García-Ravelo

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In the search of potential models applied in the theoretical treatment of diatomic molecules, some of them have been constructed by using standard hyperbolic functions as well as from the so-called q-deformed hyperbolic functions (sc q-dhf) for displacing and modifying the shape of the potential under study. In order to transcend the scope of hyperbolic functions, in this work, a kind of generalized q-deformed hyperbolic functions (g q-dhf) is presented. By a suitable transformation, through the q deformation parameter, it is shown that these g q-dhf can be expressed in terms of their corresponding standard ones besides they can be reduced to the sc q-dhf. As a useful application of the proposed approach, and considering a class of exactly solvable multi-parameter exponential-type potentials, some new q-deformed quantum interactions models that can be used as interesting alternative in quantum physics and quantum states are presented. Furthermore, due that quantum potential models are conditioned on the q-dependence of the parameters that characterize to the exponential-type potentials, it is shown that many specific cases of q-deformed potentials are obtained as particular cases from the proposal.

Keywords: diatomic molecules, exponential-type potentials, hyperbolic functions, q-deformed potentials

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Authors: Tobias Beyer, Christoph Friedrich

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Modern simulation methodology using finite element models is nowadays a recognized tool for product design/optimization. Likewise, manufacturing process design is increasingly becoming the focus of simulation methodology in order to enable sustainable results based on reduced real-life tests here as well. In this article, two process simulations -radial riveting and roller burnishing- used for mechanical joining of components are explained. In the first step, the required boundary conditions are developed and implemented in the respective simulation models. This is followed by process space validation. With the help of the validated models, the interdependencies of the input parameters are investigated and evaluated by means of sensitivity analyses. Limit case investigations are carried out and evaluated with the aid of the process simulations. Likewise, a comparison of the two joining methods to each other becomes possible.

Keywords: FEM, model-based process development, process simulation, radial riveting, roller burnishing, sensitivity analysis

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Authors: H. C. Chinwenyi, H. D. Ibrahim, J. O. Adekunle

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The incubation period is defined as the time from infection with a microorganism to development of symptoms. In this research, two disease models: one with incubation period and another without incubation period were studied. The study involves the use of a  mathematical model with a single incubation period. The test for the existence and stability of the disease free and the endemic equilibrium states for both models were carried out. The fourth order Runge-Kutta method was used to solve both models numerically. Finally, a computer program in MATLAB was developed to run the numerical experiments. From the results, we are able to show that the endemic equilibrium state of the model with incubation period is locally asymptotically stable whereas the endemic equilibrium state of the model without incubation period is unstable under certain conditions on the given model parameters. It was also established that the disease free equilibrium states of the model with and without incubation period are locally asymptotically stable. Furthermore, results from numerical experiments using empirical data obtained from Nigeria Centre for Disease Control (NCDC) showed that the overall population of the infected people for the model with incubation period is higher than that without incubation period. We also established from the results obtained that as the transmission rate from susceptible to infected population increases, the peak values of the infected population for the model with incubation period decrease and are always less than those for the model without incubation period.

Keywords: asymptotic stability, Hartman-Grobman stability criterion, incubation period, Routh-Hurwitz criterion, Runge-Kutta method

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Authors: John Deely, Stephen Hynes, Mary Cawley, Sarah Hogan

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Domestic marine and coastal tourism have increased in importance over the last number of years due to the impacts of international travel, environmental concerns, associated health benefits and COVID-19 related travel restrictions. Consequently, this paper conceptualizes domestic marine and coastal tourism within an economic framework. Two logit models examine the factors that influence participation in the coastal day trips and overnight stays markets, respectively. Two truncated travel cost models are employed to explore trip duration, one analyzing the number of day trips taken and the other examining the number of nights spent in marine and coastal areas. Although a range of variables predicts participation, no one variable had a significant and consistent effect on every model. A division in access to domestic marine and coastal tourism is also observed based on variation in household income. The results also indicate a vibrant day trip market and large consumer surpluses.

Keywords: domestic marine and coastal tourism, day tripper, participation models, truncated travel cost model

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Authors: Gaurav Kumar Sinha

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The volatility of the oil market, influenced by geopolitical, economic, and environmental factors, presents significant challenges for stakeholders in predicting trends and demand. This article explores the application of artificial intelligence (AI) in developing robust forecasting models to anticipate changes in the oil market more accurately. We delve into various AI techniques, including machine learning, deep learning, and time series analysis, that have been adapted to analyze historical data and current market conditions to forecast future trends. The study evaluates the effectiveness of these models in capturing complex patterns and dependencies in market data, which traditional forecasting methods often miss. Additionally, the paper discusses the integration of external variables such as political events, economic policies, and technological advancements that influence oil prices and demand. By leveraging AI, stakeholders can achieve a more nuanced understanding of market dynamics, enabling better strategic planning and risk management. The article concludes with a discussion on the potential of AI-driven models in enhancing the predictive accuracy of oil market forecasts and their implications for global economic planning and strategic resource allocation.

Keywords: AI forecasting, oil market trends, machine learning, deep learning, time series analysis, predictive analytics, economic factors, geopolitical influence, technological advancements, strategic planning

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Authors: Lucas Viani, Benedetta Mennucci, Soo Young Park, Johannes Gierschner

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Organic semiconductors have attracted the attention of the scientific community in the past decades due to their unique physicochemical properties, allowing new designs and alternative device fabrication methods. Until today, organic electronic devices are largely based on conjugated polymers mainly due to their easy processability. In the recent years, due to moderate ET and CT efficiencies and the ill-defined nature of polymeric systems the focus has been shifting to small conjugated molecules with well-defined chemical structure, easier control of intermolecular packing, and enhanced CT and ET properties. It has led to the synthesis of new small molecules, followed by the growth of their crystalline structure and ultimately by the device preparation. This workflow is commonly followed without a clear knowledge of the ET and CT properties related mainly to the macroscopic systems, which may lead to financial and time losses, since not all materials will deliver the properties and efficiencies demanded by the current standards. In this work, we present a theoretical workflow designed to predict the key properties of ET of these new materials prior synthesis, thus speeding up the discovery of new promising materials. It is based on quantum mechanical, hybrid, and classical methodologies, starting from a single molecule structure, finishing with the prediction of its packing structure, and prediction of properties of interest such as static and averaged excitonic couplings, and exciton diffusion length.

Keywords: organic semiconductor, organic crystals, energy transport, excitonic couplings

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Authors: Hafizuddin W. Yussof, Syamsutajri S. Bahri, Adam P. Harvey

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Strong anion exchange resins with QN+OH-, have the potential to be developed and employed as heterogeneous catalyst for transesterification, as they are chemically stable to leaching of the functional group. Nine different SIERs (SIER1-9) with QN+OH- were prepared by suspension polymerization of vinylbenzyl chloride-divinylbenzene (VBC-DVB) copolymers in the presence of n-heptane (pore-forming agent). The amine group was successfully grafted into the polymeric resin beads through functionalization with trimethylamine. These SIERs are then used as a catalyst for the transesterification of triacetin with methanol. A set of differential equations that represents the Langmuir-Hinshelwood-Hougen-Watson (LHHW) and Eley-Rideal (ER) models for the transesterification reaction were developed. These kinetic models of LHHW and ER were fitted to the experimental data. Overall, the synthesized ion exchange resin-catalyzed reaction were well-described by the Eley-Rideal model compared to LHHW models, with sum of square error (SSE) of 0.742 and 0.996, respectively.

Keywords: anion exchange resin, Eley-Rideal, Langmuir-Hinshelwood-Hougen-Watson, transesterification

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Authors: E. Al Daoud

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In many cases, theoretical treatments are available for models for which there is no perfect physical realization. In this situation, the only possible test for an approximate theoretical solution is to compare with data generated from a computer simulation. In this paper, Monte Carlo tools are used to study and compare the elementary particles models. All the experiments are implemented using 10000 events, and the simulated energy is 13 TeV. The mean and the curves of several variables are calculated for each model using MadAnalysis 5. Anomalies in the results can be seen in the muons masses of the minimal supersymmetric standard model and the two Higgs doublet model.

Keywords: Feynman rules, hadrons, Lagrangian, Monte Carlo, simulation

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Authors: Aadityaa Singla

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The big five personality traits are as follows: openness, conscientiousness, extraversion, agreeableness, and neuroticism. In order to get an insight into their personality, many flocks to these categories, which each have different meanings/characteristics. This information is important not only to individuals but also to career professionals and psychologists who can use this information for candidate assessment or job recruitment. The links between AI and psychology have been well studied in cognitive science, but it is still a rather novel development. It is possible for various AI classification models to accurately predict a personality question via ten input questions. This would contrast with the hundred questions that normal humans have to answer to gain a complete picture of their five personality traits. In order to approach this problem, various AI classification models were used on a dataset to predict what a user may answer. From there, the model's prediction was compared to its actual response. Normally, there are five answer choices (a 20% chance of correct guess), and the models exceed that value to different degrees, proving their significance. By utilizing an MLP classifier, decision tree, linear model, and K-nearest neighbors, they were able to obtain a test accuracy of 86.643, 54.625, 47.875, and 52.125, respectively. These approaches display that there is potential in the future for more nuanced predictions to be made regarding personality.

Keywords: machine learning, personally, big five personality traits, cognitive science

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Authors: B. Sir, M. Podhoranyi, S. Kuchar, T. Kocyan

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Rainfall-runoff models play important role in hydrological predictions. However, the model is only one part of the process for creation of flood prediction. The aim of this paper is to show the process of successful prediction for flood event (May 15–May 18 2014). The prediction was performed by rainfall runoff model HEC–HMS, one of the models computed within Floreon+ system. The paper briefly evaluates the results of automatic hydrologic prediction on the river Olše catchment and its gages Český Těšín and Věřňovice.

Keywords: flood, HEC-HMS, prediction, rainfall, runoff

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Authors: Moulana Mohammed

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Topic models are widely used in building clusters of documents for more than a decade, yet problems occurring in choosing optimal number of topics. The main problem is the lack of a stable metric of the quality of topics obtained during the construction of topic models. The authors analyzed from previous works, most of the models used in determining the number of topics are non-parametric and quality of topics determined by using perplexity and coherence measures and concluded that they are not applicable in solving this problem. In this paper, we used the parametric method, which is an extension of the traditional topic model with visual access tendency for visualization of the number of topics (clusters) to complement clustering and to choose optimal number of topics based on results of cluster validity indices. Developed hybrid topic models are demonstrated with different Twitter datasets on various topics in obtaining the optimal number of topics and in measuring the quality of clusters. The experimental results showed that the Visual Non-negative Matrix Factorization (VNMF) topic model performs well in determining the optimal number of topics with interactive visualization and in performance measure of the quality of clusters with validity indices.

Keywords: interactive visualization, visual mon-negative matrix factorization model, optimal number of topics, cluster validity indices, Twitter data clustering

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Authors: Aleksander Ejsmont, Stefan Wuttke, Joanna Goscianska

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Gaining control over particle shape, size and crystallinity is an ongoing challenge for many materials. Especially metalorganic frameworks (MOFs) are recently widely studied. Besides their remarkable porosity and interesting topologies, morphology has proven to be a significant feature. It can affect the further material application. Thus seeking new approaches that enable MOF morphology modulation is important. MOFs are reticular structures, where building blocks are made up of organic linkers and metallic nodes. The most common strategy of ensuring metal source is using salts, which usually exhibit high solubility and hinder morphology control. However, there has been a growing interest in using metal oxides as structure-directing agents towards MOFs due to their very low solubility and shape preservation. Metal oxides can be treated as a metal reservoir during MOF synthesis. Up to now, reports in which receiving MOFs from metal oxides mostly present ZnO conversion to ZIF-8. However, there are other oxides, for instance, Co₃O₄, which often is overlooked due to their structural stability and insolubility in aqueous solutions. Cobalt-based materials are famed for catalytic activity. Therefore the development of their efficient synthesis is worth attention. In the presented work, an optimized Co₃O₄transition to Co-MOFviaa solvothermal approach was proposed. The starting point of the research was the synthesis of Co₃O₄ flower petals and needles under hydrothermal conditions using different cobalt salts (e.g., cobalt(II) chloride and cobalt(II) nitrate), in the presence of urea, and hexadecyltrimethylammonium bromide (CTAB) surfactant as a capping agent. After receiving cobalt hydroxide, the calcination process was performed at various temperatures (300–500 °C). Then cobalt oxides as a source of cobalt cations were subjected to reaction with trimesic acid in solvothermal environment and temperature of 120 °C leading to Co-MOF fabrication. The solution maintained in the system was a mixture of water, dimethylformamide, and ethanol, with the addition of strong acids (HF and HNO₃). To establish how solvents affect metal oxide conversion, several different solvent ratios were also applied. The materials received were characterized with analytical techniques, including X-ray powder diffraction, energy dispersive spectroscopy,low-temperature nitrogen adsorption/desorption, scanning, and transmission electron microscopy. It was confirmed that the synthetic routes have led to the formation of Co₃O₄ and Co-based MOF varied in shape and size of particles. The diffractograms showed receiving crystalline phase for Co₃O₄, and also for Co-MOF. The Co₃O₄ obtained from nitrates and with using low-temperature calcination resulted in smaller particles. The study indicated that cobalt oxide particles of different size influence the efficiency of conversion and morphology of Co-MOF. The highest conversion was achieved using metal oxides with small crystallites.

Keywords: Co-MOF, solvothermal synthesis, morphology control, core-shell

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Authors: M. Pepe, S. Ackermann, L. Fregonese, C. Achille

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3D models obtained with advanced survey techniques such as close-range photogrammetry and laser scanner are nowadays particularly appreciated in Cultural Heritage and Archaeology fields. In order to produce high quality models representing archaeological evidences and anthropological artifacts, the appearance of the model (i.e. color) beyond the geometric accuracy, is not a negligible aspect. The integration of the close-range photogrammetry survey techniques with the laser scanner is still a topic of study and research. By combining point cloud data sets of the same object generated with both technologies, or with the same technology but registered in different moment and/or natural light condition, could construct a final point cloud with accentuated color dissimilarities. In this paper, a methodology to uniform the different data sets, to improve the chromatic quality and to highlight further details by balancing the point color will be presented.

Keywords: color models, cultural heritage, laser scanner, photogrammetry

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Authors: Bhavita S. Dave, Jaimin Vaidya, Chandresh H. Solanki, Atul K.

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To measure the permeability of a soil specimen, one of the basic assumptions of Darcy's law is that the soil sample should be saturated. Unlike saturated soils, the permeability of unsaturated soils cannot be found using conventional methods as it does not follow Darcy's law. Many empirical models, such as the Van Genuchten Model and Fredlund-Xing Model were suggested to predict permeability value for unsaturated soil. Such models use data from the soil-freezing characteristic curve to find fitting parameters for frozen unsaturated soils. In this study, soil specimens were subjected to 0, 1, 3, and 5 freezing-thawing (F-T) cycles for different degrees of saturation to have a wide range of suction, and its soil freezing characteristic curves were formulated for all F-T cycles. Changes in fitting parameters and relative permeability with subsequent F-T cycles are presented in this paper for both models.

Keywords: frozen unsaturated soil, Fredlund Xing model, soil-freezing characteristic curve, Van Genuchten model

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Authors: O. Behar, A. Khellaf, K. Mohammedi, S. Ait Kaci

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Up to now, most validation studies have been based on the MBE and RMSE, and therefore, focused only on long and short terms performance to test and classify solar radiation models. This traditional analysis does not take into account the quality of modeling and linearity. In our analysis we have tested 22 solar radiation models that are capable to provide instantaneous direct and global radiation at any given location Worldwide. We introduce a new indicator, which we named Global Accuracy Indicator (GAI) to examine the linear relationship between the measured and predicted values and the quality of modeling in addition to long and short terms performance. Note that the quality of model has been represented by the T-Statistical test, the model linearity has been given by the correlation coefficient and the long and short term performance have been respectively known by the MBE and RMSE. An important founding of this research is that the use GAI allows avoiding default validation when using traditional methodology that might results in erroneous prediction of solar power conversion systems performances.

Keywords: solar radiation model, parametric model, performance analysis, Global Accuracy Indicator (GAI)

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Authors: E. Harrer, M. Mauerhofer, T. Werginz

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As a result of intensive competition, the building sector is suffering from a high degree of rivalry. Furthermore, there can be observed an unbalanced distribution of project risks. Clients are aimed to shift their own risks into the sphere of the constructors or planners. The consequence of this is that the number of conflicts between the involved parties is inordinately high or even increasing; an alternative approach to counter on that developments are cooperative project forms in the construction sector. This research compares conventional contract models and models with partnering agreements to examine the influence on project risks by an early integration of the involved parties. The goal is to show up deviations in different project stages from the design phase to the project transfer phase. These deviations are evaluated by a survey of experts from the three spheres: clients, contractors and planners. By rating the influence of the participants on specific risk factors it is possible to identify factors which are relevant for a smooth project execution.

Keywords: building projects, contract models, partnering, project risks

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Authors: Peter Kress, Alexander Pflaum, Ulrich Loewen

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The number of Internet-of-Things (IoT) platforms is steadily increasing across various industries, especially for smart factories, smart homes and smart mobility. Also in the manufacturing industry, the number of Industrial-IoT platforms is growing. Both IT players, start-ups and increasingly also established industry players and small-and-medium-enterprises introduce offerings for the connection of industrial equipment on platforms, enabled by advanced information and communication technology. Beside the offered functionalities, the established ecosystem of partners around a platform is one of the key differentiators to generate a competitive advantage. The key question is how platform operators design the business model around their platform to attract a high number of customers and partners to co-create value for the entire ecosystem. The present research tries to answer this question by determining the key characteristics of business models of successful platforms in the manufacturing industry. To achieve that, the authors selected an explorative qualitative research approach and created an inductive comparative case study. The authors generated valuable descriptive insights of the business model elements (e.g., value proposition, pricing model or partnering model) of various established platforms. Furthermore, patterns across the various cases were identified to derive propositions for the successful design of business models of platforms in the manufacturing industry.

Keywords: industrial-internet-of-things, business models, platforms, ecosystems, case study

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Authors: Amanda C. Evans

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Enabling technologies such as continuous processing (CP) approaches can provide the tools needed to control and manipulate reactivities and transform chemical reactions into micro-controlled in-flow processes. Traditional synthetic approaches can be radically transformed by the application of CP, facilitating the pairing of chemical methodologies with technologies from other disciplines. CP supports sustainable processes that controllably generate reaction specificity utilizing supramolecular interactions. Continuous photochemical processing is an emerging field of investigation. The use of light to drive chemical reactivity is not novel, but the controlled use of specific and tunable wavelengths of light to selectively generate molecular structure under continuous processing conditions is an innovative approach towards chemical synthesis. This investigation focuses on the use of circularly polarized (cp) light as a sustainable catalyst for the CP generation of asymmetric molecules. Chiral photolysis has already been achieved under batch, solid-phase conditions: using synchrotron-sourced cp light, asymmetric photolytic selectivities of up to 4.2% enantiomeric excess (e.e.) have been reported. In order to determine the optimal wavelengths to use for irradiation with cp light for any given molecular building block, CD and anisotropy spectra for each building block of interest have been generated in two different solvents (water, hexafluoroisopropanol) across a range of wavelengths (130-400 nm). These spectra are being used to support a series of CP experiments using cp light to generate enantioselectivity.

Keywords: anisotropy, asymmetry, flow chemistry, active pharmaceutical ingredients

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Authors: Hazel Pettifor, Charlie Wilson, David Mccollum, Oreane Edelenbosch

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Vehicle purchase is a technology adoption decision that will strongly influence future energy and emission outcomes. Global integrated assessment models (IAMs) provide valuable insights into the medium and long terms effects of socio-economic development, technological change and climate policy. In this paper we present a unique and transparent approach for improving the behavioural representation of these models by incorporating social influence effects to more accurately represent consumer choice. This work draws together strong conceptual thinking and robust empirical evidence to introduce heterogeneous and interconnected consumers who vary in their aversion to new technologies. Focussing on vehicle choice, we conduct novel empirical research to parameterise consumer risk aversion and how this is shaped by social and cultural influences. We find robust evidence for social influence effects, and variation between countries as a function of cultural differences. We then formulate an approach to modelling social influence which is implementable in both simulation and optimisation-type models. We use two global integrated assessment models (IMAGE and MESSAGE) to analyse four scenarios that introduce social influence and cultural differences between regions. These scenarios allow us to explore the interactions between consumer preferences and social influence. We find that incorporating social influence effects into global models accelerates the early deployment of electric vehicles and stimulates more widespread deployment across adopter groups. Incorporating cultural variation leads to significant differences in deployment between culturally divergent regions such as the USA and China. Our analysis significantly extends the ability of global integrated assessment models to provide policy-relevant analysis grounded in real-world processes.

Keywords: behavioural realism, electric vehicles, social influence, vehicle choice

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Authors: Gautier Viaud, Paul-Henry Cournède

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Plant growth models have been used extensively for the prediction of the phenotypic performance of plants. However, they remain most often calibrated for a given genotype and therefore do not take into account genotype by environment interactions. One way of achieving such an objective is to consider Bayesian hierarchical models. Three levels can be identified in such models: The first level describes how a given growth model describes the phenotype of the plant as a function of individual parameters, the second level describes how these individual parameters are distributed within a plant population, the third level corresponds to the attribution of priors on population parameters. Thanks to the Bayesian framework, choosing appropriate priors for the population parameters permits to derive analytical expressions for the full conditional distributions of these population parameters. As plant growth models are of a nonlinear nature, individual parameters cannot be sampled explicitly, and a Metropolis step must be performed. This allows for the use of a hybrid Gibbs--Metropolis sampler. A generic approach was devised for the implementation of both general state space models and estimation algorithms within a programming platform. It was designed using the Julia language, which combines an elegant syntax, metaprogramming capabilities and exhibits high efficiency. Results were obtained for Arabidopsis thaliana on both simulated and real data. An organ-scale Greenlab model for the latter is thus presented, where the surface areas of each individual leaf can be simulated. It is assumed that the error made on the measurement of leaf areas is proportional to the leaf area itself; multiplicative normal noises for the observations are therefore used. Real data were obtained via image analysis of zenithal images of Arabidopsis thaliana over a period of 21 days using a two-step segmentation and tracking algorithm which notably takes advantage of the Arabidopsis thaliana phyllotaxy. Since the model formulation is rather flexible, there is no need that the data for a single individual be available at all times, nor that the times at which data is available be the same for all the different individuals. This allows to discard data from image analysis when it is not considered reliable enough, thereby providing low-biased data in large quantity for leaf areas. The proposed model precisely reproduces the dynamics of Arabidopsis thaliana’s growth while accounting for the variability between genotypes. In addition to the estimation of the population parameters, the level of variability is an interesting indicator of the genotypic stability of model parameters. A promising perspective is to test whether some of the latter should be considered as fixed effects.

Keywords: bayesian, genotypic differentiation, hierarchical models, plant growth models

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Authors: Francesca Croce

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Governmental development strategies aimed at entrepreneurship as a major resource for economic development and poverty reduction of indigenous people. As initiatives and programs are local based, there is a need to better understand the contextual factors of indigenous entrepreneurial models. The purpose of this paper is, therefore, to analyze and integrated the indigenous entrepreneurship literature in order to identify the main models of indigenous entrepreneurship. To answer this need, a systematic literature review was conducted. Relevant articles were identified in selected electronic databases (ABI/Inform Global, Business Source Premier, Web of Science; International Bibliography of the Social Sciences, Academic Search, Sociological Abstract, Entrepreneurial Studies Sources and Bibliography of Native North America) and in selected electronic review. Beginning to 1st January 1995 (first International Day of the World’s Indigenous People), 59 academic articles were selected from 1411. Through systematic analysis of the cultural, social and organizational variables, the paper highlights that a typology of indigenous entrepreneurial models is possible thought the concept of entrepreneurial ecosystem, which includes the geographical position and the environment of the indigenous communities. The results show three models of indigenous entrepreneurship: the urban indigenous entrepreneurship, the semi-urban indigenous entrepreneurship, and rural indigenous entrepreneurship. After the introduction, the paper is organized as follows. In the first part theoretical and practical needs of a systematic literature review on indigenous entrepreneurship are provided. In the second part, the methodology, the selection process and evaluation of the articles are explained. In the third part, findings are presented and each indigenous entrepreneurial model characteristics are discussed. The results of this study bring a new theorization about indigenous entrepreneurship and may be useful for scientists in the field in search of overcoming the cognitive border of Indigenous business models still too little known. Also, the study is addressed to policy makers in charge of indigenous entrepreneurial development strategies more focused on contextual factors studies.

Keywords: community development, entrepreneurial ecosystem, indigenous entrepreneurship model, indigenous people, systematic literature review

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Authors: Sanja O. Podunavac-Kuzmanović, Lidija R. Jevrić, Strahinja Z. Kovačević

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Benzimidazoles are a group of compounds with significant antibacterial, antifungal and anticancer activity. The studied compounds consist of the main benzimidazole structure with different combinations of substituens. This study is based on the two-dimensional and three-dimensional molecular modeling and calculation of molecular descriptors (physicochemical and lipophilicity descriptors) of structurally diverse benzimidazoles. Molecular modeling was carried out by using ChemBio3D Ultra version 14.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The obtained set of molecular descriptors was used in principal component analysis (PCA) of possible similarities and dissimilarities among the studied derivatives. After the molecular modeling, the quantitative structure-property relationship (QSPR) analysis was applied in order to get the mathematical models which can be used in prediction of pKb values of structurally similar benzimidazoles. The obtained models are based on statistically valid multiple linear regression (MLR) equations. The calculated cross-validation parameters indicate the high prediction ability of the established QSPR models. This study is financially supported by COST action CM1306 and the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina.

Keywords: benzimidazoles, chemometrics, molecular modeling, molecular descriptors, QSPR

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Authors: Gangmin Li, Fan Yang

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Personalized recommendation is crucial for any recommendation system. One of the techniques for personalized recommendation is to identify the intention. Traditional user intention identification uses the user’s selection when facing multiple items. This modeling relies primarily on historical behaviour data resulting in challenges such as the cold start, unintended choice, and failure to capture intention when items are new. Motivated by recent advancements in Large Language Models (LLMs) like ChatGPT, we present an approach for user intention identification by embracing LLMs with Chain-of-Thought (CoT) prompting. We use the initial user profile as input to LLMs and design a collection of prompts to align the LLM's response through various recommendation tasks encompassing rating prediction, search and browse history, user clarification, etc. Our tests on real-world datasets demonstrate the improvements in recommendation by explicit user intention identification and, with that intention, merged into a user model.

Keywords: personalized recommendation, generative user modelling, user intention identification, large language models, chain-of-thought prompting

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Authors: Isaac K. E. Ampomah, Seong-Bae Park, Sang-Jo Lee

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Over the past decade, there have been promising developments in Natural Language Processing (NLP) with several investigations of approaches focusing on Recognizing Textual Entailment (RTE). These models include models based on lexical similarities, models based on formal reasoning, and most recently deep neural models. In this paper, we present a sentence encoding model that exploits the sentence-to-sentence relation information for RTE. In terms of sentence modeling, Convolutional neural network (CNN) and recurrent neural networks (RNNs) adopt different approaches. RNNs are known to be well suited for sequence modeling, whilst CNN is suited for the extraction of n-gram features through the filters and can learn ranges of relations via the pooling mechanism. We combine the strength of RNN and CNN as stated above to present a unified model for the RTE task. Our model basically combines relation vectors computed from the phrasal representation of each sentence and final encoded sentence representations. Firstly, we pass each sentence through a convolutional layer to extract a sequence of higher-level phrase representation for each sentence from which the first relation vector is computed. Secondly, the phrasal representation of each sentence from the convolutional layer is fed into a Bidirectional Long Short Term Memory (Bi-LSTM) to obtain the final sentence representations from which a second relation vector is computed. The relations vectors are combined and then used in then used in the same fashion as attention mechanism over the Bi-LSTM outputs to yield the final sentence representations for the classification. Experiment on the Stanford Natural Language Inference (SNLI) corpus suggests that this is a promising technique for RTE.

Keywords: deep neural models, natural language inference, recognizing textual entailment (RTE), sentence-to-sentence relation

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