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Propranolol hydrochloride degradation using La@TiO_(2) functionalized with CMCD

Journal of Rare Earths 2022年第4期40卷 579-585,I0003页

作者： Gustavo Lopes Colpani Vitor Follmann Santos Rubieli Carla Frezza Zeferino Micheli Zanetti Josiane Maria Muneron de Mello Luciano Luiz Silva Natan Padoin Regina de Fatima Peralta Muniz Moreira Márcio Antônio Fiori Cíntia Soaresc Post-Graduate Program in Technology and Innovation Management Community University of ChapecóRegionChapecó89809-900Brazil Department of Chemical Engineering Community University of ChapecóRegionChapecó89809-900Brazil Laboratory of Materials and Scientific Computing(LabMAC) Department of Chemical and Food EngineeringFederal University of Santa CatarinaFlorianópolis88040-900Brazil

Propranolol hydrochloride can be considered a persistent and bioaccumulative pharmaceutical in the *** drug and its by-products are potentially toxic and have adverse effects,since these compounds have been associated with endocrine-disrupting effects,reproductive deficiencies,embryo abnormalities and pericardial ***_(2)–La 0.05%–carboxymethyl-β-cyclodextrin(CMCD)nanoparticles were successfully prepared by a simple two-step method,which consists of sonification and *** characterization analyses reveal that lanthanum is dispersed on the semiconductor surface,probably forming Ti–O–La bonds,which can induce oxygen vacancies and surface defects that effectively restrain the recombination of photogenerated electron/holes *** efficiency of TiO_(2)–La 0.05%–CMCD samples in degradation of propranolol under UV-light irradiation is higher than that of pristine TiO_(2) within 20 min reaction,probably due to complex formation between theβ-blocker and the oligosaccharide,which allows us to propose a photocatalytic mechanism based on the formation of intermediates and competition of these compounds to the radicals and CMCD cavities.

关键词： TiO_(2) Lanthanum CMCD Propranolol Photocatalysis Functionalization

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A Comprehensive Technique Based on Machine Learning for Device and Circuit Modeling of Gate-All-Around Nanosheet Transistors

IEEE Open Journal of Nanotechnology

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IEEE Open Journal of Nanotechnology 2023年 4卷 181-194页

作者： Butola, Rajat Li, Yiming Kola, Sekhar Reddy National Yang Ming Chiao Tung University Parallel and Scientific Computing Laboratory Electrical Engineering and Computer Science International Graduate Program Hsinchu300093 Taiwan National Yang Ming Chiao Tung University Institute of Communications Engineering the Institute of Biomedical Engineering the Department of Electronics and Electrical Engineering the Institute of Pioneer Semiconductor Innovation and the Institute of Artificial Intelligence Innovation Hsinchu300093 Taiwan

Machine learning (ML) is poised to play an important part in advancing the predicting capability in semiconductor device compact modeling domain. One major advantage of ML-based compact modeling is its ability to capture complex relationships and patterns in large datasets. Therefore, in this paper a novel design scheme based on dynamically adaptive neural network (DANN) is proposed to develop fast and accurate compact model (CM). This framework constitutes a powerful yet computationally efficient methodology and exhibits emergent dynamic behaviors. This paper demonstrates that the compact model based on ML can be designed to replicate the performance of conventional compact model for nanodevices. For this work, gate-all-around (GAA) nanosheet (NS) device characteristics are comprehensively analyzed for process variability sources using the proposed model. The device geometry parameters such as channel length, nanosheet width and nanosheet thickness are fed as input features to the DANN model. The adaptive neural network learns dynamically by updating weights of the model in accordance with the input features and achieves accurate neural weight convergence. The proposed model predicted the electrical characteristics of NS devices with less than 1% error rate. The model is also implemented and validated for the simulations of digital circuit designs such as inverter, and logic gates. ©;2023 The Authors.

关键词： Circuit simulation

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Trans-disciplinary Communication and Multi-disciplinary Research 27

Trans-disciplinary Communication and Multi-disciplinary Rese...

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27th World Multi-Conference on Systemics, Cybernetics and Informatics, WMSCI 2023

作者： Vieira Kritz, Maurício Faculty of Biology Medicine and Health University of Manchester ManchesterM13 9PT United Kingdom National Laboratory for Scientific Computing and Knowledge Diffusion Multi-institutional Multi-disciplinary Graduate Program RJ Petrópolis25651-75 Brazil

ISBN: (纸本)9781713880325

Phenomena investigated by scientists changed in quality, structure, and complexity since the dawn of XX century, moving from problems of simplicity into the organized-complexity domain. These phenomena contain almost always a living entity as one of its interacting parts. In the same historical period, scientific knowledge accumulated rapidly, and the education of scientific researchers embraced an ever-greater specialization, driven by the volume of accumulated knowledge, the proliferation of fields of interest and the "optimization" of training with respect to quantity and regularity. Consequently, scientific fields became more and more isolated, generating jargons and specificities in reasoning and application of the scientific method. This deeply contrasts with the present necessities of Humanity where the challenges, stemming from complex phenomena spreading over great spatial extensions, can only be mastered from a multi-disciplinary perspective. This work addresses the problem of how to turn a scattered scientific community into a meaningful mosaic of immense intellectual power. Difficulties and necessities in the communication between people educated in different disciplines are exposed using cybernetic, system, and communication concepts. It throws initial light in the possibilities and efficacy of multi-disciplinary scientific endeavors. It starts looking backwards into how communication among scientists and between scientists and non-scientists possibly occurred since the scientific revolution. It settles a framework to discuss problems related to trans-disciplinary communication in general, focusing on multi-disciplinary scientific research. The framework is constructed by pinning-down terminology and clarifying, polishing, and adapting a few intellectual tools from system and communication sciences, exemplifying how they may be employed. © 2023 Proceedings of World Multi-Conference on Systemics, Cybernetics and Informatics, WMSCI. All rights reserved.

关键词： Multi-disciplinary Research Natural Philosophy scientific Challenges scientific Communication

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Exchange-correlation potential built on the derivative discontinuity of electron density

arXiv

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arXiv 2024年

作者： Huang, Chen Department of Scientific Computing Materials Science and Engineering Program National High Magnetic Field Laboratory Florida State University TallahasseeFL32306 United States

Electronic structures are fully determined by the exchange-correlation (XC) potential. In this work, we develop a new method to construct reliable XC potentials by properly mixing the exact exchange and the local density approximation potentials in real space. The spatially dependent mixing parameter is derived based on the derivative discontinuity of electron density and is first-principle. We derived the equations for solving the mixing parameter and proposed an approximation to simplify these equations. Based on this approximation, this new method gives reasonable predictions for the ionization energies, fundamental gaps, and singlet-triplet energy differences for various molecular systems. The impact of the approximation on the constructed XC potentials is examined, and it is found that the quality of the XC potentials can be further improved by removing the approximation. This work demonstrates that the derivative discontinuity of electron density is a promising constraint for constructing high-quality XC potentials. © 2024, CC BY.

关键词： Local density approximation

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DC/AC/RF Characteristics of Multi-Channel GAA NS FETs with ML and BL MoS2

DC/AC/RF Characteristics of Multi-Channel GAA NS FETs with M...

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International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)

作者： Yueh-Ju Chan Sekhar Reddy Kola Yiming Li Institute of Communications Engineering and Parallel and Scientific Computing Laboratory National Yang Ming Chiao Tung Univeristy Hsinchu Taiwan EECS International Graduate Program and Parallel and Scientific Computing Laboratory National Yang Ming Chiao Tung Univeristy Hsinchu Taiwan

For the first time, we examine the performance of gate-all-around nanosheet field effect transistor (GAA NS FET) with both monolayer (ML) and bilayer (BL) molybdenum disulfide (MoS 2 ). As compared to the control sample of silicon (Si), MoS 2 devices exhibit reduced short-channel effects (SCE) owing to its larger band gap and larger effective mass. The GAA NS FET with BL MoS 2 possesses moderate energy bandgap and large channel thickness which exhibits superior on state current and voltage gain.

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From Obstacle Problems to Neural Insights: Feed Forward Neural Network Modeling of Ice Thickness

arXiv

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arXiv 2024年

作者： Chawla, Kapil Holmes, William Temam, Roger Department of Mathematics The Institute for Scientific Computing and Applied Mathematics Indiana University IN47405 United States Department of Mathematics and Cognitive Science Program Indiana University IN47405 United States

In this study, we integrate the established obstacle problem formulation from ice sheet modeling [12, 20] with cutting-edge deep learning methodologies to enhance ice thickness predictions, specifically targeting the Greenland ice sheet. By harmonizing the mathematical structure with an energy minimization framework tailored for neural network approximations, our method’s efficacy is confirmed through both 1D and 2D numerical simulations. Utilizing the NSIDC-0092 dataset for Greenland [1] and incorporating bedrock topography for model pre-training, we register notable advances in prediction accuracy. Our research underscores the potent combination of traditional mathematical models and advanced computational techniques in delivering precise ice thickness estimations. © 2024, CC BY.

关键词： Ice

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Exact nonlinear state estimation

arXiv

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arXiv 2023年

作者： Chipilski, Hristo G. Department of Scientific Computing Florida State University Tallahassee Florida Advanced Study Program National Center for Atmospheric Research BoulderCO United States

The majority of data assimilation (DA) methods in the geosciences are based on Gaussian assumptions. While these assumptions facilitate efficient algorithms, they cause analysis biases and subsequent forecast degradations. Non-parametric, particle-based DA algorithms have superior accuracy, but their application to high-dimensional models still poses operational challenges. Drawing inspiration from recent advances in the field of generative artificial intelligence (AI), this article introduces a new nonlinear estimation theory which attempts to bridge the existing gap in DA methodology. Specifically, a Conjugate Transform Filter (CTF) is derived and shown to generalize the celebrated Kalman filter to arbitrarily non-Gaussian distributions. The new filter has several desirable properties, such as its ability to preserve statistical relationships in the prior state and convergence to highly accurate observations. An ensemble approximation of the new theory (ECTF) is also presented and validated using idealized statistical experiments that feature bounded quantities with non-Gaussian distributions, a prevalent challenge in Earth system models. Results from these experiments indicate that the greatest benefits from ECTF occur when observation errors are small relative to the forecast uncertainty and when state variables exhibit strong nonlinear dependencies. Ultimately, the new filtering theory offers exciting avenues for improving conventional DA algorithms through their principled integration with AI techniques. Copyright © 2023, The Authors. All rights reserved.

关键词： Kalman filters

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ICD-10 - ORPHA: An Interactive Complex Network Model for Brazilian Rare Diseases

ICD-10 - ORPHA: An Interactive Complex Network Model for Bra...

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2023 International Conference on ENTERprise Information Systems, CENTERIS 2023 - International Conference on Project MANagement, ProjMAN 2023 - International Conference on Health and Social Care Information Systems and Technologies, HCist 2023

作者： Neiva, Mariane Barros De Oliveira, Bibiana Mello Schmidt, Amanda Maria Scheibe, Victoria Machado Milke, Julia Cordeiro Dos Santos, Mariana Lopes Yamada, Diego Bettiol Colombo Filho, Marcio Eloi Soares, Giovane Thomazini De Araujo Ribeiro, Yasmin Bruno, Odemir Martinez Felix, Temis Maria Alves, Domingos Raras Network Group Scientific Computing Group University of São Paulo SP Sao Carlos Brazil Medical Genetics Service Porto Alegre Clinical Hospital RS Porto Alegre Brazil Ribeirao Preto Faculty of Medicine University of Sao Paulo São Paulo Brazil Graduate Program in Genetics and Molecular Biology Federal University of Rio Grande Do Sul RS Porto Alegre Brazil Graduate Program in Medicine: Medical Sciences Federal University of Rio Grande Do Sul RS Porto Alegre Brazil

A disease is considered rare if it has a low prevalence. It is estimated that around 400 million people worldwide have a rare disease, including 15 million in Brazil. Consequently, it became a public health priority for the World Health Organization and the Brazilian Health Ministry. In 2014, the Brazilian government launched a national policy regarding the care for rare patients', the Ordinance nº199. The national politic defines guidelines, procedures, and descriptions of rare disease codes to provide access and diagnosis in the public health system to reduce mortality and improve patient's quality of life. Diseases are identified according to the International Classification of Diseases 10th Revision, a widely used terminology in this context. However, there are also different terminologies to codify a rare disease, such as the ORPHAcode provided by Orphanet. This paper proposes a complex network model using the terminologies' relationship to show that the International Classification of Diseases 10th Revision may be generic for diagnosing rare Brazilian patients. Moreover, there is no perfect nomenclature to define rare diseases, but each context has a better application. So, mapping the relationship between each terminology is fundamental for creating consistent semantic relationships in biomedical ontologies, providing a functional environment for carrying out tasks involving more than one terminology. © 2024 Elsevier B.V.. All rights reserved.

关键词： Biomedical Ontology Complex Network Graph Modeling Rare Disease

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Application of Error Transport Equations for Unsteady Problems with Discontinuities

Application of Error Transport Equations for Unsteady Proble...

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AIAA Science and Technology Forum and Exposition, AIAA SciTech Forum 2025

作者： Ganotaki, Michael Jordan, William Roy, Christopher J. Ferguson, Jim M. Virginia Tech Kevin T. Crofton Department of Aerospace and Ocean Engineering 666 McBryde Hall BlacksburgVA24061 United States Virginia Tech Kevin T. Crofton Department of Aerospace and Ocean Engineering 614 McBryde Hall BlacksburgVA24061 United States Los Alamos National Laboratory LANL’s Advanced Scientific Computing VVUQ Program XCP Division Los AlamosNM87545 United States

ISBN: (数字)9781624107238

ISBN: (纸本)9781624107238

Computational Fluid Dynamics (CFD) has been pivotal in scientific computing, providing critical insights into complex fluid dynamics challenging for traditional experimental methods. Despite its widespread use, the accuracy of CFD results remains contingent upon the underlying modeling and numerical errors. A key aspect of ensuring simulation reliability is the accurate quantification of discretization error (DE), which is the difference between the simulation solution and the exact solution to the governing partial differential or integral equations. This study addresses estimating DE through Error Transport Equations (ETE), an additional set of equations closely related to the original equations. Historically, Richardson extrapolation has been a mainstay for DE estimation due to its simplicity and effectiveness. However, the method’s feasibility diminishes with increasing computational demands, particularly in large-scale and high-dimensional problems. The integration of ETE into existing CFD frameworks is facilitated by their compatibility with existing numerical codes, minimizing the need for extensive code modification. By incorporating techniques developed for treating discontinuities, this study broadens ETE applicability to a wider range of scientific computing applications, particularly those involving complex, unsteady flows. The culmination of this research is demonstrated on Sod’s shock tube problem. © 2025, American Institute of Aeronautics and Astronautics Inc, AIAA. All rights reserved.

关键词： Computational fluid dynamics

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Comprehensive Averaged Model of DCM-Operated Boost Converter Fed by PV Source

Comprehensive Averaged Model of DCM-Operated Boost Converter...

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Workshop on Smart Grid and Renewable Energy (SGRE)

作者： Fatima A Fairouz Mohammed A Elgendy Musbahu Muhammed School of Engineering Newcastle University Newcastle Upon Tyne United Kingdom Renewable Energy program Kuwait Institute for Scientific Research Industrial Shuwaikh Kuwait School of Computing Engineering & Digital Technologies Teesside University Middlesbrough United Kingdom

The average model of DC-DC converters is commonly used to analyze the control stability and dynamics of switched-mode converters. Although the average model of the boost converter (BC) in the continuous conduction mode (CCM) and the discontinuous conduction modes (DCM) is well-covered in the literature, the modelling and control of the DCM-operated BC with the maximum power point tracking (MPPT) has not been paid much attention. In this paper, a comprehensive state-space averaged model of DCM-operated BC fed by photovoltaic (PV) source is derived. Higher-order, lower-order, reduced-order, and full-order models are considered. MATLAB simulation is used to verify the derived models. The converter dynamics were analyzed based on the bode-plot and the step-response for each model. Results show that the lower-full-order model is considered the most suitable choice for modelling the DCM-operated boost converter.

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