Search results for: atomic models

Authors: M. Ouassaf, S. Belaid

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A series of quinoline derivatives with antimalarial activity were subjected to two-dimensional quantitative structure-activity relationship (2D-QSAR) studies. Three models were implemented using multiple regression linear MLR, a regression partial least squares (PLS), nonlinear regression (MNLR), to see which descriptors are closely related to the activity biologic. We relied on a principal component analysis (PCA). Based on our results, a comparison of the quality of, MLR, PLS, and MNLR models shows that the MNLR (R = 0.914 and R² = 0.835, RCV= 0.853) models have substantially better predictive capability because the MNLR approach gives better results than MLR (R = 0.835 and R² = 0,752, RCV=0.601)), PLS (R = 0.742 and R² = 0.552, RCV=0.550) The model of MNLR gave statistically significant results and showed good stability to data variation in leave-one-out cross-validation. The obtained results suggested that our proposed model MNLR may be useful to predict the biological activity of derivatives of quinoline.

Keywords: antimalarial, quinoline, QSAR, PCA, MLR , MNLR, MLR

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Authors: Xiongxiong You, Zhanwen Niu

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Choosing an appropriate surrogate model plays an important role in surrogates-assisted evolutionary algorithms (SAEAs) since there are many types and different kernel functions in the surrogate model. In this paper, an adaptive selection of the best suitable surrogate model method is proposed to solve different kinds of expensive optimization problems. Firstly, according to the prediction residual error sum of square (PRESS) and different model selection strategies, the excellent individual surrogate models are integrated into multiple ensemble models in each generation. Then, based on the minimum root of mean square error (RMSE), the best suitable surrogate model is selected dynamically. Secondly, two methods with dynamic number of models and selection strategies are designed, which are used to show the influence of the number of individual models and selection strategy. Finally, some compared studies are made to deal with several commonly used benchmark problems, as well as a rotor system optimization problem. The results demonstrate the accuracy and robustness of the proposed method.

Keywords: adaptive selection, expensive optimization, rotor system, surrogates assisted evolutionary algorithms

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Authors: Sajjad Negahban, Ruihe Wang, Baojiang Sun

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Gas-lift dual gradient drilling is a solution for deepwater drilling challenges. As well, Continuous development of drilling technology leads to increase employment of mineral oil based drilling fluids and synthetic-based drilling fluids, which have adequate characteristics such as: high rate of penetration, lubricity, shale inhibition and low toxicity. The paper discusses utilization of nitrified mineral oil base drilling for deepwater drilling and for more accurate prediction of pressure in DGD at marine riser, solubility and bubble pressure were considered in steady state hydraulic model. The Standing bubble pressure and solubility correlations, and two models which were acquired from experimental determination were applied in hydraulic model. The effect of the black oil correlations, and new solubility and bubble pressure models was evaluated on the PVT parameters such as oil formation volume factor, density, viscosity, volumetric flow rate. Eventually, the consequent simulated pressure profile due to these models was presented.

Keywords: solubility, bubble pressure, gas-lift dual gradient drilling, steady state hydraulic model

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Authors: Shunzuo Wu, Xudong Luo, Yuanxiu Liao

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Recently, the rapid development of deep learning makes artificial intelligence (AI) penetrate into many fields, replacing manual work there. In particular, AI systems also become a research focus in the field of automatic office. To meet real needs in automatic officiating, in this paper we develop an automatic form filling system. Specifically, it uses two classical neural network models and several word embedding models to classify various relevant information elicited from the Internet. When training the neural network models, we use less noisy and balanced data for training. We conduct a series of experiments to test my systems and the results show that our system can achieve better classification results.

Keywords: artificial intelligence and office, NLP, deep learning, text classification

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Authors: Elison Eduardo Jardim Bierhals, Claudineia Brazil, Deivid Pires, Rafael Haag, Elton Gimenez Rossini

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The objective of this work is to evaluate the results of solar radiation projections between 2006 and 2013 for the state of Rio Grande do Sul, Brazil. The projections are provided by the General Circulation Models (MCGs) belonging to the Coupled Model Intercomparison Phase 5 (CMIP5). In all, the results of the simulation of six models are evaluated, compared to monthly data, measured by a network of thirteen meteorological stations of the National Meteorological Institute (INMET). The performance of the models is evaluated by the Nash coefficient and the Bias. The results are presented in the form of tables, graphs and spatialization maps. The ACCESS1-0 RCP 4.5 model presented the best results for the solar radiation simulations, for the most optimistic scenario, in much of the state. The efficiency coefficients (CEF) were between 0.95 and 0.98. In the most pessimistic scenario, HADGen2-AO RCP 8.5 had the best accuracy among the analyzed models, presenting coefficients of efficiency between 0.94 and 0.98. From this validation, solar radiation projection maps were elaborated, indicating a seasonal increase of this climatic variable in some regions of the Brazilian territory, mainly in the spring.

Keywords: climate change, projections, solar radiation, validation

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Authors: Sumit Sen, Sohan Khedekar, Umang Shinde, Shivam Bhargava

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This study has been undertaken to investigate whether the deep learning models are able to predict the future stock prices by training the model with the historical stock price data. Since this work required time series analysis, various models are present today to perform time series analysis such as Recurrent Neural Network LSTM, ARIMA and Facebook Prophet. Applying these models the movement of stock price of stocks are predicted and also tried to provide the future prediction of the stock price of a stock. Final product will be a stock price prediction web application that is developed for providing the user the ease of analysis of the stocks and will also provide the predicted stock price for the next seven days.

Keywords: Autoregressive Integrated Moving Average, Deep Learning, Long Short Term Memory, Time-series

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Authors: Toktam Khatibi

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Self-supervised learning (SSL) includes machine learning models that are trained on one aspect and/or one part of the input to learn other aspects and/or part of it. SSL models are divided into two different categories, including pre-text task-based models and contrastive learning ones. Pre-text tasks are some auxiliary tasks learning pseudo-labels, and the trained models are further fine-tuned for downstream tasks. However, one important disadvantage of SSL using pre-text task solving is defining an appropriate pre-text task for each image dataset with a variety of image modalities. Therefore, it is required to design an appropriate pretext task automatically for each dataset and each downstream task. To the best of our knowledge, the automatic designing of pretext tasks for image analysis has not been considered yet. In this paper, we present a framework based on In-context learning that describes each task based on its input and output data using a pre-trained image transformer. Our proposed method combines the input image and its learned description for optimizing the pre-text task design and its hyper-parameters using Meta-learning models. The representations learned from the pre-text tasks are fine-tuned for solving the downstream tasks. We demonstrate that our proposed framework outperforms the compared ones on unseen tasks and image modalities in addition to its superior performance for previously known tasks and datasets.

Keywords: in-context learning (ICL), meta learning, self-supervised learning (SSL), vision-language domain, transformers

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Authors: Paul Ojeaga

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Can the level of innovation use drive un-validated business models across regions? To what extent does industrial sector attractiveness drive firm’s success across regions at the time of start-up? This study examines the role of innovation on start-up success in six regions of the world (namely Sub Saharan Africa, the Middle East and North Africa, Latin America, South East Asia Pacific, the European Union and the United States representing North America) using macroeconomic variables. While there have been studies using firm level data, results from such studies are not suitable for national policy decisions. The need to drive a regional innovation policy also begs for an answer, therefore providing room for this study. Results using dynamic panel estimation show that innovation counts in the early infancy stage of new business life cycle. The results are robust even after controlling for time fixed effects and the study present variance-covariance estimation robust standard errors.

Keywords: industrial economics, un-validated business models, scalable models, entrepreneurship

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Authors: Prajwal Prakash Vasisht, Sharath Rajamurthy, Nishanth Dara

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In a supervised machine learning approach, metrics such as precision, accuracy, and coverage can be calculated using ground truth labels to help in model tuning, evaluation, and selection. In an unsupervised setting, however, where the data has no ground truth, there are few interpretable metrics that can guide us to do the same. Our approach creates a framework to adapt the Intersection over Union metric, referred to as Adapted IoU, usually used to evaluate supervised learning models, into the unsupervised domain, which solves the problem by factoring in subject matter expertise and intuition about the ideal output from the model. This metric essentially provides a scale that allows us to compare the performance across numerous unsupervised models or tune hyper-parameters and compare different versions of the same model.

Keywords: general metric, unsupervised learning, classification, intersection over union

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Authors: W. Thongkham, K. Sinthiptharakoon, K. Tantisantisom, A. Klamchuen, P. Khanchaitit, K. Jiramitmongkon, C. Lertsatitthanakorn, M. Liangruksa

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Due to demands of sustainable energy, thermoelectricity converting waste heat into electrical energy has become one of the intensive fields of worldwide research. However, such harvesting technology has shown low device performance in the temperature range below 150℃. In this work, a hybrid nanowire of inorganic bismuth telluride (Bi₂Te₃) and organic poly(3,4-ethylenedioxythiophene):polystyrenesulfonate (PEDOT:PSS) synthesized using a simple in-situ one-pot synthesis, enhancing efficiency of the nanowire-incorporated PEDOT:PSS-based thermoelectric converter is highlighted. Since the improvement is ascribed to the increased electrical conductivity of the thermoelectric host material, the individual hybrid nanowires are investigated using voltage-dependent conductive atomic force microscopy (CAFM) and spectroscopy (CAFS) considering that the electrical transport measurement can be performed either on insulating or conducting areas of the sample. Correlated with detailed chemical information on the crystalline structure and compositional profile of the nanowire core-shell structure, an electrical transporting pathway through the nanowire and the corresponding electronic-band structure have been determined, in which the native oxide layer on the Bi₂Te₃ surface is not considered, and charge conduction on the topological surface states of Bi₂Te₃ is suggested. Analyzing the core-shell nanowire synthesized using the conventional mixing of as-prepared Bi₂Te₃ nanowire with PEDOT:PSS for comparison, the oxide-removal effect of the in-situ encapsulating polymeric layer is further supported. The finding not only provides a structural information for mechanistic determination of the thermoelectricity, but it also encourages new approach toward more appropriate encapsulation and consequently higher efficiency of the nanowire-based thermoelectric generation.

Keywords: electrical transport measurement, hybrid Bi₂Te₃-PEDOT:PSS nanowire, nanoencapsulation, thermoelectricity, topological insulator

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Authors: Rene Hellmuth, Jorg Frohnmayer

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The requirements of the factory planning and the building concerned have changed in the last years. Factory planning has the task of designing products, plants, processes, organization, areas, and the building of a factory. Regular restructuring gains more importance in order to maintain the competitiveness of a factory. Even today, the methods and process models used in factory planning are predominantly based on the classical planning principles of Schmigalla, Aggteleky and Kettner, which, however, are not specifically designed for reorganization. In addition, they are designed for a largely static environmental situation and a manageable planning complexity as well as for medium to long-term planning cycles with a low variability of the factory. Existing approaches already regard factory planning as a continuous process that makes it possible to react quickly to adaptation requirements. However, digital factory models are not yet used as a source of information for building data. Approaches which consider building information modeling (BIM) or digital factory models in general either do not refer to factory conversions or do not yet go beyond a concept. This deficit can be further substantiated. A method for factory conversion planning using a current digital building model is lacking. A corresponding approach must take into account both the existing approaches to factory planning and the use of digital factory models in practice. A literature review will be conducted first. In it, approaches to classic factory planning and approaches to conversion planning are examined. In addition, it will be investigated which approaches already contain digital factory models. In the second step, an approach is presented how digital factory models based on building information modeling can be used as a basis for augmented reality tablet applications. This application is suitable for construction sites and provides information on the costs and time required for conversion variants. Thus a fast decision making is supported. In summary, the paper provides an overview of existing factory planning approaches and critically examines the use of digital tools. Based on this preliminary work, an approach is presented, which suggests the sensible use of digital factory models for decision support in the case of conversion variants of the factory building. The augmented reality application is designed to summarize the most important information for decision-makers during a reconstruction process.

Keywords: augmented reality, digital factory model, factory planning, restructuring

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Authors: Aleksei Samarin, Artyom Nazarenko, Valentin Malykh

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Image enhancement is becoming more and more popular, especially on mobile devices. Nowadays, it is a common approach to enhance an image using a convolutional neural network (CNN). Such a network should be of significant size; otherwise, a possibility for the artifacts to occur is overgrowing. The existing large CNNs are computationally expensive, which could be crucial for mobile devices. Another important flaw of such models is they are poorly interpretable. There is another approach to image enhancement, namely, the usage of predefined filters in combination with the prediction of their applicability. We present an approach following this paradigm, which outperforms both existing CNN-based and filter-based approaches in the image enhancement task. It is easily adaptable for mobile devices since it has only 47 thousand parameters. It shows the best SSIM 0.919 on RANDOM250 (MIT Adobe FiveK) among small models and is thrice faster than previous models.

Keywords: universal filter, image enhancement, neural networks, computer vision

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Authors: Abhimanyu Thakur, Youngjin Lee

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Glioma is a lethal brain cancer whose early diagnosis and prognosis are limited due to the dearth of a suitable technique for its early detection. Current approaches, including magnetic resonance imaging (MRI), computed tomography (CT), and invasive biopsy for the diagnosis of this lethal disease, hold several limitations, demanding an alternative method. Recently, extracellular vesicles (EVs) have been used in numerous biomarker studies, majorly exosomes and microvesicles (MVs), which are found in most of the cells and biofluids, including blood, cerebrospinal fluid (CSF), and urine. Remarkably, glioma cells (GMs) release a high number of EVs, which are found to cross the blood-brain-barrier (BBB) and impersonate the constituents of parent GMs including protein, and lncRNA; however, biophysical properties of EVs have not been explored yet as a biomarker for glioma. We isolated EVs from cell culture conditioned medium of GMs and regular primary culture, blood, and urine of wild-type (WT)- and glioma mouse models, and characterized by nano tracking analyzer, transmission electron microscopy, immunogold-EM, and differential light scanning. Next, we measured the biophysical parameters of GMs-EVs by using atomic force microscopy. Further, the functional constituents of EVs were examined by FTIR and Raman spectroscopy. Exosomes and MVs-derived from GMs, blood, and urine showed distinction biophysical parameters (roughness, adhesion force, and stiffness) and different from that of regular primary glial cells, WT-blood, and -urine, which can be attributed to the characteristic functional constituents. Therefore, biophysical features can be potential diagnostic biomarkers for glioma.

Keywords: glioma, extracellular vesicles, exosomes, microvesicles, biophysical properties

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Authors: Svitlana Yermak, Olubukola Aluko

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The purpose of this study was a literature review on the topic of social entrepreneurship, a review of new trends and best practices, the study of existing inclusive business models and their interaction with the principles of the circular economy for possible implementation in the practice of Ukraine in war and post-war times in conditions of scarce resources. Thus, three research questions were identified and substantiated: to determine the characteristics of social entrepreneurship, consider the features in Ukraine and the UK; highlight the criteria for inclusion in social entrepreneurship and its legal support; explore examples of existing inclusive circular business models to illustrate how the two concepts may be combined. A detailed review of the literature selected from the Scopus and Web of Science databases was carried out. The study revealed signs of social entrepreneurship, the main of which are doing business and making a profit, as well as the social orientation of the business, which is prescribed in the constituent documents of the enterprise immediately upon its creation. Considered are the characteristics of social entrepreneurship in the UK and Ukraine. It has been established that in the UK, social entrepreneurship is clearly regulated by the state; there are special legislative norms and support programs, in contrast to Ukraine, where these processes are only partially regulated. The study identified the main criteria for inclusion in inclusive circular business models: economic (sustainability and efficiency, job creation and economic growth, promotion of local development), social (accessibility, equity and fairness, inclusion and participation), and resources in their interconnection. It is substantiated that the resource criterion is especially important for this type of business model. It provides for the efficient and sustainable use of resources, as well as the cyclical nature of resources. And it was concluded that the principles of the circular economy not only do not contradict but, on the contrary, complement and expand the inclusive business models on which social entrepreneurship is based.

Keywords: social entrepreneurship, inclusive business models, circular economy, inclusion criteria

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Authors: Ioannis P. Panapakidis, Marios N. Moschakis

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The Greek Energy Market is structured as a mandatory pool where the producers make their bid offers in day-ahead basis. The System Operator solves an optimization routine aiming at the minimization of the cost of produced electricity. The solution of the optimization problem leads to the calculation of the System Marginal Price (SMP). Accurate forecasts of the SMP can lead to increased profits and more efficient portfolio management from the producer`s perspective. Aim of this study is to provide a comparative analysis of various machine learning models such as artificial neural networks and neuro-fuzzy models for the prediction of the SMP of the Greek market. Machine learning algorithms are favored in predictions problems since they can capture and simulate the volatilities of complex time series.

Keywords: deregulated energy market, forecasting, machine learning, system marginal price

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Authors: Farzan Gity, Lida Ansari, Ian M. Povey, Roger E. Nagle, James C. Greer

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Titanium nitride (TiN) films have been widely used in variety of fields, due to its unique electrical, chemical, physical and mechanical properties, including low electrical resistivity, chemical stability, and high thermal conductivity. In microelectronic devices, thin continuous TiN films are commonly used as diffusion barrier and metal gate material. However, as the film thickness decreases below a few nanometers, electrical properties of the film alter considerably. In this study, the physical and electrical characteristics of 1.5nm to 22nm thin films deposited by Plasma-Enhanced Atomic Layer Deposition (PE-ALD) using Tetrakis(dimethylamino)titanium(IV), (TDMAT) chemistry and Ar/N2 plasma on 80nm SiO2 capped in-situ by 2nm Al2O3 are investigated. ALD technique allows uniformly-thick films at monolayer level in a highly controlled manner. The chemistry incorporates low level of oxygen into the TiN films forming titanium oxynitride (TiON). Thickness of the films is characterized by Transmission Electron Microscopy (TEM) which confirms the uniformity of the films. Surface morphology of the films is investigated by Atomic Force Microscopy (AFM) indicating sub-nanometer surface roughness. Hall measurements are performed to determine the parameters such as carrier mobility, type and concentration, as well as resistivity. The >5nm-thick films exhibit metallic behavior; however, we have observed that thin film resistivity is modulated significantly by film thickness such that there are more than 5 orders of magnitude increment in the sheet resistance at room temperature when comparing 5nm and 1.5nm films. Scattering effects at interfaces and grain boundaries could play a role in thickness-dependent resistivity in addition to quantum confinement effect that could occur at ultra-thin films: based on our measurements the carrier concentration is decreased from 1.5E22 1/cm3 to 5.5E17 1/cm3, while the mobility is increased from < 0.1 cm2/V.s to ~4 cm2/V.s for the 5nm and 1.5nm films, respectively. Also, measurements at different temperatures indicate that the resistivity is relatively constant for the 5nm film, while for the 1.5nm film more than 2 orders of magnitude reduction has been observed over the range of 220K to 400K. The activation energy of the 2.5nm and 1.5nm films is 30meV and 125meV, respectively, indicating that the TiON ultra-thin films are exhibiting semiconducting behaviour attributing this effect to a metal-semiconductor transition. By the same token, the contact is no longer Ohmic for the thinnest film (i.e., 1.5nm-thick film); hence, a modified lift-off process was developed to selectively deposit thicker films allowing us to perform electrical measurements with low contact resistance on the raised contact regions. Our atomic scale simulations based on molecular dynamic-generated amorphous TiON structures with low oxygen content confirm our experimental observations indicating highly n-type thin films.

Keywords: activation energy, ALD, metal-semiconductor transition, resistivity, titanium oxynitride, ultra-thin film

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Authors: Komal Rathore, Aydin Sunol, Gita Iranipour, Luke Mulford

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Advanced wastewater treatment plants have complex biological kinetics, time variant influent flow rates and long processing times. Due to these factors, the modeling and operational control of advanced wastewater treatment plants become complicated. However, development of a robust model for advanced wastewater treatment plants has become necessary in order to increase the efficiency of the plants, reduce energy costs and meet the discharge limits set by the government. A dynamic model was designed using the Envirosim (Canada) platform software called BioWin for several wastewater treatment plants in Hillsborough County, Florida. Proper control strategies for various parameters such as mixed liquor suspended solids, recycle activated sludge and waste activated sludge were developed for models to match the plant performance. The models were tuned using both the influent and effluent data from the plant and their laboratories. The plant SCADA was used to predict the influent wastewater rates and concentration profiles as a function of time. The kinetic parameters were tuned based on sensitivity analysis and trial and error methods. The dynamic models were validated by using experimental data for influent and effluent parameters. The dissolved oxygen measurements were taken to validate the model by coupling them with Computational Fluid Dynamics (CFD) models. The Biowin models were able to exactly mimic the plant performance and predict effluent behavior for extended periods. The models are useful for plant engineers and operators as they can take decisions beforehand by predicting the plant performance with the use of BioWin models. One of the important findings from the model was the effects of recycle and wastage ratios on the mixed liquor suspended solids. The model was also useful in determining the significant kinetic parameters for biological wastewater treatment systems.

Keywords: BioWin, kinetic modeling, flowsheet simulation, dynamic modeling

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Authors: Monique de Ritter, Annemieke Roobeek

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This study takes a holistic multi-layered systems approach on entrepreneurship, innovation, and sustainability. Concretely we looked how mission driven entrepreneurs (level 1) employ new business models and launch innovative products and/or ideas in their enterprises, which are (level 2) operating in entrepreneurial ecosystems (level 3), and how these in turn may generate higher level sustainable change (level 4). We employed a qualitative grounded research approach in which our aim is to contribute to theory. Fourteen in-depth semi-structured interviews were conducted with mission driven entrepreneurs in the Netherlands in which their individual drives, business models, and ecosystems were discussed. Interview transcripts were systematically coded and analysed and the ecosystems were visually mapped. Most important patterns include 1) entrepreneurs have a clear sustainable mission and regard this mission as de raison d’être of their enterprise; 2) entrepreneurs employ new business models with a focus on collaboration for innovation; the business model supports or enhances the sustainable mission of the enterprise, 3) entrepreneurs collaborate in ecosystems in which a) they also regard suppliers as partners for innovation and clients as ambassadors for the sustainable mission, b) would like to improve their relationships with financial institutions as they are in the entrepreneurs’ perspective often lagging behind with their innovative ideas and models, c) they collaborate for knowledge and innovation with several parties, d) personal informal connections are very important, and e) in which the higher sustainable mission is not a point of competition but of collaboration.

Keywords: sustainability, entrepreneurship, innovation, ecosystem, business models

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Authors: Golden J. Zhang, Dongbao Zhou

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Darcy’s law is the fundamental theory in fluid dynamics and engineering applications. Although Darcy linearity was found to be valid for slow, viscous flow, non-linear and non-Darcian flow has been well documented under both small and large velocity fluid flow. Various classical models were proposed and used widely to quantify non-Darcian flow, including the well-known Forchheimer, Izbash, and Swartzendruber models. Applications, however, revealed limitations of these models. Here we propose a general model built upon the Caputo fractional derivative to quantify non-Darcian flow for various flows (laminar to turbulence).Real-world applications and model comparisons showed that the new fractional-derivative model, which extends the fractional model proposed recently by Zhou and Yang (2018), can capture the non-Darcian flow in the relatively small velocity in low-permeability deposits and the relatively high velocity in high-permeability sand. A scale effect was also identified for non-Darcian flow in fractured rocks. Therefore, fractional calculus may provide an efficient tool to improve classical models to quantify fluid dynamics in aquatic environments.

Keywords: fractional derivative, darcy’s law, non-darcian flow, fluid dynamics

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Authors: Janne Engblom, Elias Oikarinen

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A panel dataset is one that follows a given sample of individuals over time, and thus provides multiple observations on each individual in the sample. Panel data models include a variety of fixed and random effects models which form a wide range of linear models. A special case of panel data models are dynamic in nature. A complication regarding a dynamic panel data model that includes the lagged dependent variable is endogeneity bias of estimates. Several approaches have been developed to account for this problem. In this paper, the panel models were estimated using the Arellano-Bover/Blundell-Bond Generalized method of moments (GMM) estimator which is an extension of the Arellano-Bond model where past values and different transformations of past values of the potentially problematic independent variable are used as instruments together with other instrumental variables. The Arellano–Bover/Blundell–Bond estimator augments Arellano–Bond by making an additional assumption that first differences of instrument variables are uncorrelated with the fixed effects. This allows the introduction of more instruments and can dramatically improve efficiency. It builds a system of two equations—the original equation and the transformed one—and is also known as system GMM. In this study, Finnish housing price dynamics were examined empirically by using the Arellano–Bover/Blundell–Bond estimation technique together with ordinary OLS. The aim of the analysis was to provide a comparison between conventional fixed-effects panel data models and dynamic panel data models. The Arellano–Bover/Blundell–Bond estimator is suitable for this analysis for a number of reasons: It is a general estimator designed for situations with 1) a linear functional relationship; 2) one left-hand-side variable that is dynamic, depending on its own past realizations; 3) independent variables that are not strictly exogenous, meaning they are correlated with past and possibly current realizations of the error; 4) fixed individual effects; and 5) heteroskedasticity and autocorrelation within individuals but not across them. Based on data of 14 Finnish cities over 1988-2012 differences of short-run housing price dynamics estimates were considerable when different models and instrumenting were used. Especially, the use of different instrumental variables caused variation of model estimates together with their statistical significance. This was particularly clear when comparing estimates of OLS with different dynamic panel data models. Estimates provided by dynamic panel data models were more in line with theory of housing price dynamics.

Keywords: dynamic model, fixed effects, panel data, price dynamics

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Authors: Po-Ting Chen, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

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Classical molecular dynamics (CMD) simulations are highly efficient for material simulations but have limited accuracy. In contrast, ab initio molecular dynamics (AIMD) provides high precision by solving the Kohn–Sham equations yet requires significant computational resources, restricting the size of systems and time scales that can be simulated. To address these challenges, we employed NequIP, a machine learning model based on an E(3)-equivariant graph neural network, to accelerate molecular dynamics simulations of a 1M LiPF6 in EC/EMC (v/v 3:7) for Li battery applications. AIMD calculations were initially conducted using the Vienna Ab initio Simulation Package (VASP) to generate highly accurate atomic positions, forces, and energies. This data was then used to train the NequIP model, which efficiently learns from the provided data. NequIP achieved AIMD-level accuracy with significantly less training data. After training, NequIP was integrated into the LAMMPS software to enable molecular dynamics simulations of larger systems over longer time scales. This method overcomes the computational limitations of AIMD while improving the accuracy limitations of CMD, providing an efficient and precise computational framework. This study showcases NequIP’s applicability to electrolyte systems, particularly for simulating the dynamics of LiPF6 ionic mixtures. The results demonstrate substantial improvements in both computational efficiency and simulation accuracy, highlighting the potential of machine learning models to enhance molecular dynamics simulations.

Keywords: lithium-ion batteries, electrolyte simulation, molecular dynamics, neural network

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Authors: Chengfang Wang, Zichao Wu, Jianying Zhou

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At present, much attention is paid to the development of new industrial parks in the era of inventory planning. Generally speaking, there are two types of development models: incremental development models and stock development models. The former relies on key projects to build a value innovation park, and the latter relies on the iterative update of the park to build a value innovation park. Take the Baiyun Western Digital Park as an example, considering the growth model of value units, determine the evaluation target. Based on a GIS platform, comprehensive land-use status, regulatory detailed planning, land use planning, blue-green ecological base, rail transit system, road network system, industrial park distribution, public service facilities, and other factors are used to carry out the land use within the planning multi-factor superimposed comprehensive evaluation, constructing a value unit evaluation system, and delineating value units based on implementation orientation and combining two different development models. The research hopes to provide a reference for the planning and construction of new domestic industrial parks.

Keywords: value units, GIS, multi-factor evaluation, implementation orientation

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Authors: Abeer Samy, Oliver C. Saavedra Valeriano, Abdelazim Negm

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The Blue Nile Basin is the most important tributary of the Nile River. Egypt and Sudan are almost dependent on water originated from the Blue Nile. This multi-dependency creates conflicts among the three countries Egypt, Sudan, and Ethiopia making the management of these conflicts as an international issue. Good assessment of the water resources of the Blue Nile is an important to help in managing such conflicts. Hydrological models are good tool for such assessment. This paper presents a critical review of the nature and variability of the climate and hydrology of the Blue Nile Basin as a first step of using hydrological modeling to assess the water resources of the Blue Nile. Many several attempts are done to develop basin-scale hydrological modeling on the Blue Nile. Lumped and semi distributed models used averages of meteorological inputs and watershed characteristics in hydrological simulation, to analyze runoff for flood control and water resource management. Distributed models include the temporal and spatial variability of catchment conditions and meteorological inputs to allow better representation of the hydrological process. The main challenge of all used models was to assess the water resources of the basin is the shortage of the data needed for models calibration and validation. It is recommended to use distributed model for their higher accuracy to cope with the great variability and complexity of the Blue Nile basin and to collect sufficient data to have more sophisticated and accurate hydrological modeling.

Keywords: Blue Nile Basin, climate change, hydrological modeling, watershed

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Authors: Mahesh Chudasama, Harit Raval

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Conical sections and shells of metal plates manufactured by 3-roller conical bending process are widely used in the industries. The process is completed by first bending the metal plates statically and then dynamic roller bending sequentially. It is required to have an analytical model to get maximum bending force, for optimum design of the machine, for static bending stage. Analytical models assuming various stress conditions are considered and these analytical models are compared considering various parameters and reported in this paper. It is concluded from the study that for higher bottom roller inclination, the shear stress affects greatly to the static bending force whereas for lower bottom roller inclination it can be neglected.

Keywords: roller-bending, static-bending, stress-conditions, analytical-modeling

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Authors: Mir Shahriar Emami

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Although it is fully impossible to ensure that a software system is quite secure, developing an acceptable secure software system in a convenient platform is not unreachable. In this paper, we attempt to analyze software development life cycle (SDLC) models from the hardware systems and circuits point of view. To date, the SDLC models pay merely attention to the software security from the software perspectives. In this paper, we present new features for SDLC stages to emphasize the role of systems and circuits in developing secure software system through the software development stages, the point that has not been considered previously in the SDLC models.

Keywords: SDLC, SSDLC, software security, software process engineering, hardware systems and circuits security

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Authors: Afsha Shaikh, Mohammed Azizur Rahman, Ibrahim Hassan, Mayur Pal

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Student engagement in learning is instantly affected by the sources of learning methods available for them, such as videos showing the applications of the concept or showing a practical demonstration. Specific to the engineering discipline, there exist enormous challenging concepts that can be simplified when they are connected to real-world scenarios. For this study, the concept of heat exchangers was used as it is a part of multidisciplinary engineering fields. To make the learning experience enjoyable and impactful, 3-D printed heat exchanger models were created for students to use while working on in-class activities and assignments. Students were encouraged to use the 3-D printed heat exchanger models to enhance their understanding of theoretical concepts associated with its applications. To assess the effectiveness of the method, feedback was received by students pursuing undergraduate engineering via an anonymous electronic survey. To make the feedback more realistic, unbiased, and genuine, students spent nearly two to three weeks using the models in their in-class assignments. The impact of these tools on their learning was assessed through their performance in their ungraded assignments as well as their interactive discussions with peers. ‘Having to apply the theory learned in class whilst discussing with peers on a class assignment creates a relaxed and stress-free learning environment in classrooms’; this feedback was received by more than half the students who took the survey and found 3-D models of heat exchanger very easy to use. Amongst many ways to enhance learning and make students more engaged through interactive models, this study sheds light on the importance of physical tools that help create a lasting mental representation in the minds of students. Moreover, in this technologically enhanced era, the concept of augmented reality was considered in this research. E-drawings application was recommended to enhance the vision of engineering students so they can see multiple views of the detailed 3-D models and cut through its different sides and angles to visualize it properly. E-drawings could be the next tool to implement in classrooms to enhance students’ understanding of engineering concepts.

Keywords: student engagement, life-long-learning, visual demonstration, 3-D printed models, engineering education

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Authors: Anjushi Verma, Tirthankar Gayen

Abstract:

Although, reliability is an important attribute of quality, especially for mission critical systems, yet, there does not exist any versatile model even today for the reliability assessment of component-based software. The existing Black Box models are found to make various assumptions which may not always be realistic and may be quite contrary to the actual behaviour of software. They focus on observing the manner in which the system behaves without considering the structure of the system, the components composing the system, their interconnections, dependencies, usage frequencies, etc.As a result, the entropy (uncertainty) in assessment using these models is much high.Though, there are some models based on operation profile yet sometimes it becomes extremely difficult to obtain the exact operation profile concerned with a given operation. This paper discusses the drawbacks, deficiencies and limitations of Black Box approaches from the perspective of various authors and finally proposes a conceptual model for the reliability assessment of software.

Keywords: black box, faults, failure, software reliability

Procedia PDF Downloads 443

Authors: Ehsan Alishahi, Chuang Deng

Abstract:

Commercial applications of bulk metallic glasses (BMGs) were restricted due to the sudden brittle failure mode which was the main drawback in these new class of materials. Therefore, crystalline-amorphous (C-A) composites were introduced as a toughening strategy in BMGs. In spite of numerous researches in the area of metallic C-A composites, the fundamental structure-property relation in these composites that are not exactly known yet. In this study, it is aimed to investigate the fundamental properties of crystalline-amorphous interface in a model system of Cu/CuZr by using molecular dynamics simulations. Several parameters including interface energy and mechanical properties were investigated by means of atomic models and employing Embedded Atom Method (EAM) potential function. It is found that the crystalline-amorphous interfacial energy weakly depends on the orientation of the crystalline layer, which is in stark contrast to that in a regular crystalline grain boundary. Additionally, the results showed that the interface controls the yielding of the crystalline-amorphous composites during uniaxial tension either by serving as sources for dislocation nucleation in the crystalline layer or triggering local shear transformation zones in amorphous layer. The critical resolved shear stress required to nucleate the first dislocation is also found to strongly depend on the crystalline orientation. Furthermore, it is found that the interaction between dislocations and shear localization at the crystalline-amorphous interface oriented in different directions can lead to a change in the deformation mode. For instance, while the dislocation and shear banding are aligned to each other in {0 0 1} interface plane, the misorientation angle between these failure mechanisms causing more homogeneous deformation in {1 1 0} and {1 1 1} crystalline-amorphous interfaces. These results should help clarify the failure mechanism of crystalline-amorphous composites under various loading conditions.

Keywords: crystalline-amorphous, composites, orientation, plasticity

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Authors: Weihua Ruan, Kuan-Chou Chen

Abstract:

This paper is concerned with a system of Hamilton-Jacobi-Bellman equations coupled with an autonomous dynamical system. The mathematical system arises in the differential game formulation of political economy models as an infinite-horizon continuous-time differential game with discounted instantaneous payoff rates and continuously and discretely varying state variables. The existence of a weak solution of the PDE system is proven and a computational scheme of approximate solution is developed for a class of such systems. A model of democratization is mathematically analyzed as an illustration of application.

Keywords: Hamilton-Jacobi-Bellman equations, infinite-horizon differential games, continuous and discrete state variables, political-economy models

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Authors: Rodrigo Aguiar, Adelino Ferreira

Abstract:

Road traffic accidents are the leading cause of unnatural death and injuries worldwide, representing a significant problem of road safety. In this context, the use of artificial intelligence with advanced machine learning techniques has gained prominence as a promising approach to predict traffic accidents. This article investigates the application of machine learning algorithms to develop traffic accident frequency prediction models. Models are evaluated based on performance metrics, making it possible to do a comparative analysis with traditional prediction approaches. The results suggest that machine learning can provide a powerful tool for accident prediction, which will contribute to making more informed decisions regarding road safety.

Keywords: machine learning, artificial intelligence, frequency of accidents, road safety

Procedia PDF Downloads 89