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Resolving Contradictory Estimates of Band Gaps of Bulk PdSe2: A Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Density Functional Theory Study

arXiv

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arXiv 2025年

作者： Florio, Fred Camarasa-Gómez, María Ohad, Guy Naveh, Doron Kronik, Leeor Ramasubramaniam, Ashwin Department of Mechanical and Industrial Engineering University of Massachusetts Amherst AmherstMA01003 United States Department of Molecular Chemistry and Materials Science Weizmann Institute of Science Rehovoth7610001 Israel Institute for Nanotechnology and Advanced Materials Bar-Ilan University Ramat Gan52900 Israel Materials Science and Engineering Graduate Program University of Massachusetts Amherst AmherstMA01003 United States

Palladium diselenide (PdSe2)—a layered van der Waals material—is attracting significant attention for optoelectronics due to the wide tunability of its band gap from the infrared through the visible range as a function of the number of layers. However, there continues to be disagreement over the precise nature and value of the optical band gap of bulk PdSe2, owing to the rather small value of this gap that complicates experimental measurements and their interpretation. Here, we design and employ a Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functional to investigate the electronic bandstructures and optical absorption spectra of bulk and monolayer PdSe2. In particular, we account carefully for the finite exciton center-of-mass momentum within a time-dependent WOT-SRSH framework to calculate the indirect optical gap and absorption onset accurately. Our results agree well with the best available photoconductivity measurements, as well as with state-of-the-art many-body perturbation theory calculations, confirming that bulk PdSe2 has an optical gap in the mid-infrared (upper-bound of 0.44 eV). More generally, this work further bolsters the utility of the WOT-SRSH approach for predictive modeling of layered semiconductors. Copyright © 2025, The Authors. All rights reserved.

关键词： Layered semiconductors

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The impact of copper oxide nanoparticles reinforced nanocellulose acetate membrane on antibacterial and dye removal Potency

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Results in engineering 2024年 23卷

作者： Yanuhar, Uun Suryanto, Heru Amin, Muhamad Maulana, Jibril Mohamad Lal, Mohammad Tamrin Caesar, Nico Rahman Study Program of Aquatic Resources Management Faculty of Fisheries and Marine Sciences Universitas Brawijaya East Java Indonesia Department of Mechanical and Industrial Engineering Faculty of Engineering Universitas Negeri Malang Jl. Semarang 5 Malang65145 Indonesia Department of Aquaculture Faculty of Fisheries and Marine Universitas Airlangga Jl. Dharmahusada Permai Surabaya60115 Indonesia Borneo Marine Research Institute Universiti Malaysia Sabah Jalan UMS Sabah Kota Kinabalu88400 Malaysia Doctoral Program of Environment Science Post Graduate Program Universitas Brawijaya Jalan Veteran East Java Malang65145 Indonesia

With the rapid growth of the textile, leather, cosmetics, and pharmaceutical industries, concerns about pollutants in these sectors, especially dye pollutants, are increasing. This research characterizes bacterial nanocellulose acetate membranes made from Sargassum extract reinforced with copper oxide nanoparticles and tests their antibacterial properties and dye removal in water. Sargassum sp. extract was fermented using Acetobacter xylinum for 10 days, producing bacterial nanocellulose, which was then esterified to create bacterial nanocellulose acetate. Copper oxide nanoparticles were added to the bacterial nanocellulose acetate solution in varying concentrations, cast, and oven-dried. The membrane was analyzed using Fourier-transform infrared spectroscopy, X-ray diffraction, scanning electron microscope, antibacterial activity, and dye removal. Results showed uniform copper oxide nanoparticles distribution on the membrane surface. Structure analysis revealed diffraction peaks at 35.44° and 38.57°, indicating a reduced crystalline index but improved membrane effectiveness. Antibacterial tests showed a zone of inhibition against bacterial growth, increasing with higher copper oxide nanoparticle content. The addition of copper oxide nanoparticles also influenced the dye removal capacity for Metanil Yellow, Congo Red, Eosin Yellow, Methylene Blue, and Malachite Green. The kinetic analysis showed that the adsorption process follows a pseudo-first-order model, with higher correlation coefficients (R2) compared to the pseudo-second-order model. © 2024 The Author(s)

关键词： Fourier transform infrared spectroscopy

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Extending the Core Ontology on Decision Making according to Behavioral Economics 14

Extending the Core Ontology on Decision Making according to ...

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14th Seminar on Ontology Research in Brazil, ONTOBRAS 2021 and 5th Doctoral and Masters Consortium on Ontologies, WTDO 2021

作者： Ramos, Eduardo C. Campos, Maria Luiza M. Baião, Fernanda Guizzardi, Renata Graduate Program in Informatics Universidade Federal do Rio de Janeiro RJ Rio de Janeiro Brazil RJ Rio de Janeiro Brazil Department of Industrial Engineering and Business Information Systems University of Twente Enschede Netherlands

Decisions are constantly made and some of them may be extremely critical. However, most decision makers are unaware that their decisions may be biased. We used Behavioral Economics as a foundation to propose an ontology that shows how decision makers’ preferences are set and the situation in which they occur in an intuitive decision under risk and uncertainty. Our aim is that this ontology be used to improve their decisions by allowing them a better understanding of how they decide. In addition, this ontology can be used as part of a strategy to reduce biases. © 2021 Copyright for this paper by its authors.

关键词： Ontology

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COMPETITIVE ADVANTAGE MODEL THROUGH KNOWLEDGE MANAGEMENT systems IMPLEMENTATION TO OPTIMIZE BUSINESS SUSTAINABILITY 9

COMPETITIVE ADVANTAGE MODEL THROUGH KNOWLEDGE MANAGEMENT SYS...

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9th International Conference on Information Technology: IoT and Smart City, ICIT 2021

作者： Sardjono, Wahyu Lusia, Erma Utomo, Hargo Sukardi, Samudra Rahmasari, Aninda Regent Montororing, Yuri Delano Information Systems Management Department Binus Graduate Program Bina Nusantara University Indonesia Research Capacity Building Research & Development Bina Nusantara University Indonesia Department of Management Faculty of Economic and Business Gajah Mada University Indonesia Graduate Program Faculty of Economy and Business University of Indonesia Indonesia International Relations Department Faculty of Humanities Bina Nusantara University Indonesia Industrial Engineering Study Program Bhayangkara University Indonesia

ISBN: (纸本)9781450384971

Complaint resolution that arise due to internal and external factors in a company can be monitored through the Service Recovery Index (SRI), and SRI is developed through a number of factors that influence it. Meanwhile, the SRI model needs to be developed to see the business sustainability through implementation knowledge management system in the organization. The data collection method was carried out, starting with building a research instrument based on knowledge management theory and continued with observation and distributing questionnaires to respondents who were involved in the business process of managing SRI. The data analysis method was used to process the data from the questionnaire, factor analysis method was used and the method to build the model used was the regression analysis method. The results obtained from this study are the discovery of 4 (four) factors with a number of indicators that are grouped on each formed factor, which can then be made and built a readiness model that reflects current conditions, so that it can be used to build predictions in the future related to readiness. implementation of knowledge management system development in order to support increased understanding of the service recovery index in the organization. © 2021 ACM.

关键词： Knowledge management

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A Classification Scheme in Evaluating Undergraduate Students' Feedback Towards Service Quality of Private University 22

A Classification Scheme in Evaluating Undergraduate Students...

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4th International Conference on Management Science and industrial engineering, MSIE 2022

作者： Prasetyo, Yogi Tri Regondola-Bolata, Lauren Nadlifatin, Reny Persada, Satria Fadil Chuenyindee, Thanatorn Ardiansyahmiraja, Bobby School of Industrial Engineering and Engineering Management Mapúa University Manila Philippines School of Graduate Studies Mapúa University Manila Philippines Continuous Quality Improvement Office Mapúa University Manila Philippines Department of Information Systems Institut Teknologi Sepuluh Nopember Surabaya Indonesia Entrepreneurship Department Binus Business School Undergraduate Program Bina Nusantara University Jakarta11480 Indonesia Department of Industrial Engineering and Aviation Management Navaminda Kasatriyadhiraj Royal Air Force Academy Bangkok10220 Thailand Faculty of Business and Economics Universitas Surabaya Surabaya Indonesia

ISBN: (纸本)9781450395816

Student feedback is an important part of service quality of a private university. The purpose of the study was to evaluate undergraduate students' feedback towards service quality of private university. A total of 1555 questionnaires and a total of 201 negative comments were collected from one private university in the Philippines during one academic year. For students' comments, classification schemes were utilized to organize the meaningful categories. It showed that negative personality traits of the employees and poor student accommodation were two most frequent negative comments. Classification schemes were found as a powerful tool to evaluate the students' feedback towards service quality. Finally, that this approach can be applied and extended to analyze students' feedback in different private universities worldwide. © 2022 ACM.

关键词： Quality of service

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Occurrence of Severe Slugging in Oil Production Lines and Elimination Methods: Approach Through Numerical Simulation Integrating Alfasim

SSRN

引用

SSRN 2024年

作者： Firme, Wayne Gabriel Nóbrega de Andradade, Tony Herbert Freide de Araújo Costa, Àtyla Matheus Ramos, Paulo Vitor Silva Pereira, João Ikaro Vitorino Post-graduate Program in Mechanical Engineering Federal University of Campina Grande Univeritário Campina Grande Aprígio Veloso 882 Brazil Academic Unit in Petroleum Engineering Federal University of Campina Grande Univeritário Campina Grande Aprígio Veloso 882 Brazil

One of the main conditions for the occurrence of the severe slugging phenomenon is the presence of depressions in production pipes, normally found in flowline-riser systems in offshore fields. In this context, the work focuses on verifying the applicability of the one-dimensional multiphase flow simulator Artificial Lift Flow Assurance Simulation - ALFAsim in the modeling and simulation of an oil and gas production system composed of well-flowline-riser. The objective is to identify the occurrence of severe slugging and operationally evaluate the use of choke valves at the top of the riser and gas-lift injection at the base of the riser as alternatives to stabilize the fluid flow. The graphical analysis of parameters such as volumetric oil flow, holdup, flow pattern, pressure drop and pipeline elevation presented profiles that correspond to the characteristic behavior of the severe slugging phenomenon. Furthermore, it is verified that the use of choke valves at the top of the riser with an opening of 92.5 % e and the injection of a source of gas mass at the base of the riser with a flow rate of 660 x 103 m3/d are effective to stabilize the fluid flow, ensuring the operational safety of the system. © 2024, The Authors. All rights reserved.

关键词： Offshore oil well production

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Relief Mapping Assessment using Two-Echelon Vehicle Routing Problem with Drone 6

Relief Mapping Assessment using Two-Echelon Vehicle Routing ...

引用

6th International Conference on Science and Technology, ICST 2020

作者： Perwira Redi, A.A.N. Liperda, Rahmad Inca Sopha, Bertha Maya Sri Asih, Anna Maria Sekaringtyas, Nandini Niramaya Astiana, Handina Boedhy Binus Graduate Program - Master of Industrial Engineering Bina Nusantara University Industrial Engineering Department Jakarta Indonesia Universitas Pertamina Department of Logistics Engineering Jakarta Indonesia Department of Mechanical and Industrial Engineering Yogyakarta Indonesia

ISBN: (纸本)9781728194721

This study considers the two-echelon vehicle routing problem using drones in the postdisaster situation. The problem takes into account using a collaboration between a drone with a ground vehicle to conduct an information gathering so-called mapping operation. Each ground vehicle is associated with a drone. The first echelon depicts the routes travelled from depot to stopover point and from a stopover point to another stopover point. The first echelon is travelled by a ground vehicle to extend the limitation of drone's range coverage to gather information. The second echelon is the assignment of the drone to the target point. A target point is an area being mapped or in this case that is affected by the disaster. The problem is modelled as an integer linear programming problem denoted as 2EVRP-MOD. It is assumed that drone can only be released from a stopover point. The mapping operation is associated with the amount of area being covered at each target area. The objective is to minimize the total mapping operation time. The entire mapping operation time is limited by the drone flying capacity limit. The model is tested on a real-case dataset in Bekasi, Indonesia. The computational results show that the model can effectively provide a solution for the 2EVRP-MOD. © 2020 IEEE.

关键词： Disasters

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Advancing electrochemical impedance analysis through innovations in the distribution of relaxation times method

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Joule 2024年第7期8卷 1958-1981页

作者： Maradesa, Adeleke Py, Baptiste Huang, Jake Lu, Yang Iurilli, Pietro Mrozinski, Aleksander Law, Ho Mei Wang, Yuhao Wang, Zilong Li, Jingwei Xu, Shengjun Meyer, Quentin Liu, Jiapeng Brivio, Claudio Gavrilyuk, Alexander Kobayashi, Kiyoshi Bertei, Antonio Williams, Nicholas J. Zhao, Chuan Danzer, Michael Zic, Mark Wu, Phillip Yrjänä, Ville Pereverzyev, Sergei Chen, Yuhui Weber, André Kalinin, Sergei V. Schmidt, Jan Philipp Tsur, Yoed Boukamp, Bernard A. Zhang, Qiang Gaberšček, Miran O'Hayre, Ryan Ciucci, Francesco Department of Mechanical and Aerospace Engineering The Hong Kong University of Science and Technology Hong Kong Metallurgical and Materials Engineering Colorado School of Mines Golden80401 United States Beijing Key Laboratory of Green Chemical Reaction Engineering and Technology Department of Chemical Engineering Tsinghua University Beijing China Green Energy Storage Trento38123 Italy Department of Manufacturing and Production Engineering Faculty of Mechanical Engineering and Ship Technology Institute of Machine and Materials Technology Gdańsk University of Technology Gdańsk Poland Electrode Design for Electrochemical Energy Systems University of Bayreuth Bayreuth Germany School of Chemistry University of New South Wales Sydney Australia School of Advanced Energy Sun Yat-Sen University Shenzhen China Sustainable Energy Center CSEM Neuchâtel2002 Switzerland Interdisciplinary Faculty of Science and Engineering Shimane University Matsue Japan Centre for Electronic and Optical Materials National Institute for Materials Science Tsukuba Japan Department of Civil and Industrial Engineering University of Pisa Pisa Italy Department of Materials Imperial College London Exhibition Road LondonSW7 2AZ United Kingdom Department of Chemical Engineering Massachusetts Institute of Technology Cambridge02139 United States Electrical Energy Systems University of Bayreuth Bayreuth Germany Ruder Boskovic Institute Zagreb Croatia Department of Materials and Minerals Resources Engineering National Taipei University Taipei Taiwan Finland Johann Radon Institute for Computational and Applied Mathematics Linz Austria School of Science and Engineering Nanjing Tech. University Nanjing China Karlsruhe Germany Department of Materials Science and Engineering University of Tennessee KnoxvilleTN37996 United States Physical Science Division Pacific Northwest National Laboratory RichlandWA99354 United States Systems Engineering for Electrical Energy Storage University of B

Electrochemical impedance spectroscopy (EIS) is widely used in electrochemistry, energy sciences, biology, and beyond. Analyzing EIS data is crucial, but it often poses challenges because of the numerous possible equivalent circuit models, the need for accurate analytical models, the difficulties of nonlinear regression, and the necessity of managing large datasets within a unified framework. To overcome these challenges, non-parametric models, such as the distribution of relaxation times (DRT, also known as the distribution function of relaxation times, DFRT), have emerged as promising tools for EIS analysis. For example, the DRT can be used to generate equivalent circuit models, initialize regression parameters, provide a time-domain representation of EIS spectra, and identify electrochemical processes. However, mastering the DRT method poses challenges as it requires mathematical and programming proficiency, which may extend beyond experimentalists’ usual expertise. Post-inversion analysis of DRT data can be difficult, especially in accurately identifying electrochemical processes, leading to results that may not always meet expectations. This article examines non-parametric EIS analysis methods, outlining their strengths and limitations from theoretical, computational, and end-user perspectives, and provides guidelines for their future development. Moreover, insights from survey data emphasize the need to develop a large impedance database, akin to an impedance genome. In turn, software development should target one-click, fully automated DRT analysis for multidimensional EIS spectra interpretation, software validation, and reliability. Particularly, creating a collaborative ecosystem hinged on free software could promote innovation and catalyze the adoption of the DRT method throughout all fields that use impedance data. © 2024 Elsevier Inc.

关键词： Electrochemical impedance spectroscopy

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Gaussian Process Port-Hamiltonian systems: Bayesian Learning with Physics Prior

arXiv

引用

arXiv 2023年

作者： Beckers, Thomas Seidman, Jacob Perdikaris, Paris Pappas, George J. Department of Electrical and Systems Engineering University of Pennsylvania PhiladelphiaPA19104 United States graduate program in Applied Mathematics and Computational Science University of Pennsylvania PhiladelphiaPA19104 United States Department of Mechanical Engineering and Applied Mechanics University of Pennsylvania PhiladelphiaPA19104 United States

Data-driven approaches achieve remarkable results for the modeling of complex dynamics based on collected data. However, these models often neglect basic physical principles which determine the behavior of any real-world system. This omission is unfavorable in two ways: The models are not as data-efficient as they could be by incorporating physical prior knowledge, and the model itself might not be physically correct. We propose Gaussian Process Port-Hamiltonian systems (GP-PHS) as a physics-informed Bayesian learning approach with uncertainty quantification. The Bayesian nature of GP-PHS uses collected data to form a distribution over all possible Hamiltonians instead of a single point estimate. Due to the underlying physics model, a GP-PHS generates passive systems with respect to designated inputs and outputs. Further, the proposed approach preserves the compositional nature of Port-Hamiltonian systems. © 2023, CC BY-NC-ND.

关键词： Hamiltonians

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Low-dose intrapulmonary drug delivery device for studies on next-generation therapeutics in mice

引用

Journal of Controlled Release 2023年第1期359卷 287-301页

作者： Gracioso Martins, Ana Maria Snider, Douglas B. Popowski, Kristen D. Schuchard, Karl G. Tenorio, Matias Akunuri, Sandip Wee, Junghyun Peters, Kara J. Jansson, Anton Shirwaiker, Rohan Cheng, Ke Freytes, Donald O. Cruse, Glenn P. Department of Molecular Biomedical Sciences College of Veterinary Medicine North Carolina State University RaleighNC United States Comparative Medicine and Translational Research Training Program North Carolina State University RaleighNC United States Comparative Medicine Institute North Carolina State University RaleighNC United States Joint Department of Biomedical Engineering College of Engineering North Carolina State University & University of North Carolina-Chapel Hill NC United States Edward P. Fitts Department of Industrial and Systems Engineering North Carolina State University RaleighNC United States Department of Mechanical and Aerospace Engineering North Carolina State University RaleighNC United States Analytical Instrumentation Facility Monteith Research Center North Carolina State University RaleighNC United States

Although nebulizers have been developed for delivery of small molecules in human patients, no tunable device has been purpose-built for targeted delivery of modern large molecule and temperature-sensitive therapeutics to mice. Mice are used most of all species in biomedical research and have the highest number of induced models for human-relevant diseases and transgene models. Regulatory approval of large molecule therapeutics, including antibody therapies and modified RNA highlight the need for quantifiable dose delivery in mice to model human delivery, proof-of-concept studies, efficacy, and dose-response. To this end, we developed and characterized a tunable nebulization system composed of an ultrasonic transducer equipped with a mesh nebulizer fitted with a silicone restrictor plate modification to control the nebulization rate. We have identified the elements of design that influence the most critical factors to targeted delivery to the deep lungs of BALB/c mice. By comparing an in silico model of the mouse lung with experimental data, we were able to optimize and confirm the targeted delivery of over 99% of the initial volume to the deep portions of the mouse lung. The resulting nebulizer system provides targeted lung delivery efficiency far exceeding conventional nebulizers preventing waste of expensive biologics and large molecules during proof-of-concept and pre-clinical experiments involving mice. (Word Count =207). © 2023 Elsevier B.V.

关键词： Molecules

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