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Excitations in layered materials from a non-empirical Wannier-localized optimally-tuned screened rangeseparated hybrid functional

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npj Computational Materials 2024年第1期10卷 132-140页

作者： María Camarasa-Gómez Stephen E.Gant Guy Ohad Jeffrey B.Neaton Ashwin Ramasubramaniam Leeor Kronik Department of Molecular Chemistry and Materials Science Weizmann Institute of ScienceRehovoth7610001Israel Department of Physics University of CaliforniaBerkeleyCA94720USA Materials Sciences Division Lawrence Berkeley National LaboratoryBerkeleyCA94720USA Kavli Energy NanoSciences Institute at Berkeley University of CaliforniaBerkeleyCA94720USA Department of Mechanical and Industrial Engineering University of Massachusetts AmherstAmherstMA01003USA Materials Science and Engineering Graduate Program University of MassachusettsAmherstAmherstMA01003USA

Accurate prediction of electronic and optical excitations in van der Waals(vdW)materials is a long-standing challenge for density functional *** recent Wannier-localized optimally-tuned screened range-separated hybrid(WOT-SRSH)functional has proven successful in non-empirical determination of electronic band gaps and optical absorption spectra for covalent and ionic ***,for vdW materials the tuning of the material-and structure-dependent functional parameters has only been attained ***,we present a non-empirical WOT-SRSH approach applicable to vdW materials,with the optimal functional parameters transferable between monolayer and *** apply this methodology to prototypical vdW materials:black phosphorus,molybdenum disulfide,and hexagonal boron nitride(in the latter case including zero-point renormalization).We show that the WOT-SRSH approach consistently achieves accuracy levels comparable to experiments and many-body perturbation theory(MBPT)calculations for band structures and optical absorption spectra,both on its own and as an optimal starting point for MBPT calculations.

关键词： theory optimal functional

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Environmental Approach for Energy Audits on Government Buildings: A Mexican Case for the Air Conditioning System

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Journal of Environmental Protection 2018年第3期9卷 278-293页

作者： Luis E. Velazquez Rafael Perez-Rios Nora E. Munguia David S. Zepeda Carla Neudert Javier Esquer Sustainability Graduate Program Industrial Engineering Department University of Sonora Hermosillo Mexico Freelance Sustainability Consultant Hermosillo Mexico

In the face of the climate change, energy consumption is one of the main issues to be solved. Energy audits are useful tools that may contribute to develop energy efficiency initiatives. The purpose of this paper is to provide insights into how energy audits, with a scope on air conditioning (AC) systems, contribute to develop energy efficiency options for a government building in the city of Hermosillo, Mexico. The methodology is based in the energy audit framework proposed by the American Society of Heating, Refrigerating and Air-Conditioning Engineers (ASHRAE). Results show that, in a typical day of maximum consumption, AC represents 64% of the total electrical consumption, while office equipment accounted for 22%, and lighting 14%. Additionally, AC system has a yearly consumption of 54,419.40 kWh with an emission estimate of 24.92 tons of CO2-eq/year. Three approaches for energy efficiency proposals were addressed through AC systems: Improvement of the operation and consumption habits, maintenance and reconditioning of facilities, and replacement of AC units. While Mexico has international commitments through environmental treaties related to contribute to climate change mitigation, this study shows that, at least one government building still produces potential impacts that can be deterred by addressing structural and behavioral changes related to AC operation. Finally, this study may be used as reference for energy efficiency practitioners or decision-making authorities in the public administration field for developing better energy policies for government buildings.

关键词： Electricity Consumption Energy Audits Energy Efficiency Environmental Impact

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Characterizations of Ni-loaded lignite char catalysts and their performance enhancements to catalytic steam gasification of coal

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Journal of the Energy Institute 2022年 105卷 53-71页

作者： Tipo, Ronnachai Tippayawong, Nakorn Chaichana, Chatchawan Chimupala, Yothin Chaiklangmuang, Suparin Graduate Program in Industrial Chemistry Faculty of Science Chiang Mai University Chiang Mai50200 Thailand Department of Industrial Chemistry Faculty of Science Chiang Mai University Chiang Mai50200 Thailand Department of Mechanical Engineering Faculty of Engineering Chiang Mai University Chiang50200 Thailand Center of Excellence in Materials Science and Technology Faculty of Science Chiang Mai University Chiang Mai50200 Thailand Materials Science Research Center Faculty of Science Chiang Mai University Chiang Mai50200 Thailand

Catalyst characteristics such as specific surface area, porosity and active site play an essential role in catalyst design. Understanding of the characteristic functions in controlling catalyst activity is necessary for considering the catalyst application, especially the Ni-loaded lignite char catalyst, employed in catalytic steam gasification. In this work, the unmodified and five modified catalysts were used to study the effect of catalyst characteristics on their performance for catalytic steam gasification of coal in the two-stage fixed-bed reactor. The findings indicated that the fresh acid modified catalysts increased specific surface area and micropore formation, including the smaller Ni metal crystallite size, the decreasing of Ni metal nanoparticle size and the well-dispersed of Ni metal nanoparticles. Meanwhile, the fresh modified catalysts by the alkali and the combined alkali-acid treatments promoted mesopore formation. Enhancing catalytic steam gasification of coal, it was found that the mesoporosity of catalyst was the considerable initial characteristic for controlling the catalyst activity. The total gas yields of the mesoporous catalysts were in the range of 50.65–77.70 mmol/gVM,feed, while the total gas yields of the microporous catalysts were 43.82–55.34 mmol/gVM,feed. After catalyst testings, the specific surface areas and number of mesopores in the spent catalysts were increased by steam. Remarkably, these changing pore sizes affected the transformations of the isotherms (type I + II to type II) and the hysteresis loops (type H4 to type H3). Also, steam influenced the conversion of Ni metals to NiO, Ni(OH)2 and Ni2O3. For thermal property, all spent catalysts had high thermal stability. The modified catalysts could decrease carbon deposition more than the unmodified catalyst, which was an upside for catalyst reusability. © 2022 Energy Institute

关键词： Catalyst activity

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Manta Ray Foraging Optimization Approaches on Multivariable PID Controller Tuning

Manta Ray Foraging Optimization Approaches on Multivariable ...

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Congress on Evolutionary Computation

作者： Yan Lieven Souza Luúio Luiza Scapinello Aquino Da Silva Viviana Cocco Mariani Leandro Dos Santos Coelho Electrical Engineering Graduate Program (PPGEE) Federal University of Parana (UFPR) Curitiba Brazil Department of Electrical Engineering Mechanical Engineering Graduate Program (PPGEM) Pontifical Catholic University of Parana (PUCPR) and Federal University of Parana (UFPR) Curitiba Parana Brazil Department of Electrical Engineering Industrial and Systems Engineering Graduate Program (PPGEPS) Pontifical Catholic University of Parana (PUCPR) and Federal University of Parana (UFPR) Curitiba Brazil

This work presents a performance comparison between the newly developed Manta Ray Foraging Optimization (MRFO) and two different variants created for tuning a decentralized fractional order proportional-integral-derivative (FOPID) controller for a multiple-input multiple-output (MIMO) application. The application consists of a ball mill pulverizing system to pulverize coal and maximize fuel efficiency. MRFO and its applications have the task of finding the optimal controller variable values to control the system's temperature and pressure. The MRFO is a metaheuristic based on the behavior of manta rays, and although it shows efficient performance it may be improved through the use of techniques which generate new variants of the algorithm. Two techniques were used in the de-velopment of new variants: Quantum mechanics and opposition-based learning. The three different versions of MRFO were used to minimize a custom fitness function which is a combination of the integral time squared error (ITSE) and the overshoot of the system response. Simulations were carried using Simulink and Matlab softwares. For analyzing the performances, statistical measures such as minimum, maximum, best, mean, median, and standard deviation of the fitness function over 50 runs were used. Additionally, the different variants were also compared for minimizing 10 benchmark functions. The results show that the use of the previously mentioned techniques improve the performance of the original MRFO in optimizing the FOPID to control the ball mill pulverizing system.

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Population's variance-based Adaptive Differential Evolution for real parameter optimization

Population's variance-based Adaptive Differential Evolution ...

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Congress on Evolutionary Computation

作者： Leandro dos Santos Coelho Helon V. H. Ayala Roberto Zanetti Freire Industrial and Systems Engineering Pontifical Catholic University of Parana Curitiba Parana Brazil Graduate Program-PPGEPS Department of Electrical Engineering-DEE PPGEE Federal University of Parana Curitiba Parana Brazil Industrial and Systems Engineering Graduate Program-PPGEPS Pontifical Catholic University of Parana Curitiba Parana Brazil

ISBN: (纸本)9781479904532

Differential evolution (DE) is an evolutionary algorithm (EA) that uses a rather greedy and less stochastic approach to solve optimization problems than other evolutionary methods [1]. Like other EAs, DE is a population-based, stochastic global optimizer, capable of working reliably in nonlinear and multimodal environments. Due to several features such as simplicity, efficiency and global search capabilities, DE rapidly became a successful paradigm of evolutionary computation. However, to achieve adequate performance with DE, the process of tuning the control parameters is essential as its performance is sensitive to the choice of both mutation and crossover settings. This paper proposes a DE algorithm with adaptive tuning of scaling factor (F), crossover rate (CR) and quasi-oppositional probability based on population's variance information - Adaptive Differential Evolution (ADE). Furthermore, ADE adopts a vector called Fm in each dimension of the optimization problem instead of single variable for F as presented in the classical DE approach. The proposed optimization method is validated on the test-bed proposed for the IEEE CEC'13 (IEEE Congress on Evolutionary Computation 2013) contest for real parameter single objective optimization with 28 benchmark functions. Simulation results over the benchmark functions demonstrate the effectiveness and usefulness of the proposed ADE method. This version of paper includes the ADE's performance on the 10, 30 and 50-dimensional benchmark functions.

关键词： Optimization Sociology Statistics Vectors Benchmark testing Evolutionary computation Frequency modulation

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Machining Robot with Vibrational Motion and 3D Printer-like Data Interface

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International Journal of Automation and computing 2018年第1期15卷 1-12页

作者： Fusaomi Nagata Keigo Watanabe Maki K. Habib Department of Mechanical Engineering Faculty of Engineering Tokyo University of Science Yamaguchi 1-1-1 Daigaku-Dori Sanyo-Onoda 756-0884 Japan Department of Intelligent Mechanical Systems Division of Industrial Innovation Sciences Graduate School of Natural Science and Technology Okayama University 3-1-1 Tsushima-naka Kita-ku Okayama 700-8530 Japan American University 113 Kasr E1 Eini Street Cairo 11511 Egypt

In this paper, a vibration motion control is proposed and implemented on a foamed polystyrene machining robot to suppress the generation of undesirable cusp marks, and the basic performance of the controller is verified through machining experiments of foamed polystyrene. Then, a 3 dimensional （3D） printer-like data interface is proposed for the machining robot. The 3D data inter- face enables to control the machining robot directly using stereolithography （STL） data without conducting any computer-aided man- ufacturing （CAM） process. This is done by developing a robotic preprocessor that helps to remove the need for the conventional CAM process by directly converting the STL data into cutter location source data called cutter location （CL） or cutter location source （CLS） data. The STL is a file format proposed by 3D systems, and recently is supported by many computer aided design （CAD）/CAM soft- waxes. The STL is widely used for rapid prototyping with a 3D printer which is a typical additive manufacturing system. The STL deals with a triangular representation of a curved surface geometry. The developed 3D printer-like data interface allows to directly control the machining robot through a zigzag path, rectangular spiral path and circular spiral path generated according to the information included in STL data. The effectiveness and usefulness of the developed system are demonstrated through actual machining experiments.

关键词： Computer integrated manufacturing machining robot computer aided design （CAD）/computer-aided manufacturing（CAM） cutter location （CL） data vibrational motion stereolithography （STL） data preprocessor 3 dimensional （3D） printer-likedata interface.

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Developing a sustainable operations maturity model (SOMM) 22

Developing a sustainable operations maturity model (SOMM)

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22nd International Conference on Production Research, ICPR 2013

作者： Machado, C.G. Pinheiro De Lima, E. Gouvea Da Costa, S.E. Cestari, J.M.A.P. Kluska, R.A. Hundzinski, L.N. Industrial and Systems Engineering Graduate Program Pontifical Catholic Univeristy of Paraná-PUCPR R. Imaculada Conceição 1155 Curitiba Paraná Brazil Federal University of Technology-Paraná Av. Sete de Setembro 3165 Curitiba Paraná Brazil

The concepts associated with sustainability have been gradually incorporated into business models in recent years. Particularly in the field of Operations Management (OM), the adoption of new performance indicators and the revision of operations strategy content and process frameworks are changing the way companies manage their operations regarding sustainability, creating the right conditions for new operations management model development. Such models were created in order to assess the impact and to characterize the progress of new initiatives in sustainability in the economic, environmental and social spheres (Triple Bottom Line-TBL). This paper, based on academic literature and professional models, proposes a framework for verifying the level of maturity of sustainable operations. Its distinguishing aspect contemplates the integrated approach over TBL along five proposed maturity levels, followed by descriptions of context, structure, processes, value chain and functional recommendations on implementation. The main objective of the Sustainable Operations Maturity Model (SOMM) is to be applied as a managerial tool to support organizations when evaluating the integration of sustainability into their strategies, and especially to provide guidelines for the evolution of sustainable operation processes.

关键词： Sustainable development

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Gaussian artificial bee colony algorithm approach applied to Loney's solenoid benchmark problem

Gaussian artificial bee colony algorithm approach applied to...

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作者： Dos Santos Coelho, Leandro Alotto, Piergiorgio Industrial and Systems Engineering Graduate Program Automation and Systems Laboratory LAS PPGEPS Pontifical Catholic University of Paraná Rua Imaculada Conceião Curitiba 80010 Paraná Brazil Dipartimento Ingegneria Elettrica Università di Padova Padova 35131 Italy

Optimization metaheuristics, such as Particle Swarm Optimization, Ant Colony Optimization and bacterial foraging strategies have become very popular in the optimization community and have been successfully applied to electromagnetic device design. The Artificial Bee Colony (ABC) algorithm is a rather new bio-inspired swarm intelligence approach which is competitive with other population-based algorithms and has the advantage of using fewer control parameters. In this work, a standard and an improved version of the ABC algorithm using Gaussian distribution are applied to Loney's solenoid problem, showing the suitability of these methods for electromagnetic optimization. © 2011 IEEE.

关键词： Solenoids

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Biocompatible polyelectrolyte microcapsules generated with magnetic water-in-water droplet microfluidics 23

Biocompatible polyelectrolyte microcapsules generated with m...

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23rd International Conference on Miniaturized systems for Chemistry and Life Sciences, MicroTAS 2019

作者： Navi, Maryam Kieda, Jennifer Abbasi, Niki Tsai, Scott S.H. Graduate Program in Biomedical Engineering Ryerson University Toronto Canada Department of Mechanical and Industrial Engineering Ryerson University Toronto Canada Kennan Research Center for Biomedical Science St. Michael's Hospital Toronto Canada -a partnership between Ryerson University St. Michael's Hospital Canada

ISBN: (纸本)9781733419000

We report an all-aqueous and biocompatible platform for the generation of polyelectrolyte microcapsules using magnetic water-in-water droplet microfluidics. We use a polymeric aqueous two-phase system to generate the droplets. To functionalize the droplets with paramagnetic properties, we add ferrofluid to the droplet phase, which also contains the positively charged polyelectrolyte. Utilizing a magnetic field, the magnetic droplets are then moved to a second phase which contains the negatively charged polyelectrolyte, where the polyelectrolytes meet at the interface of the droplet and form a shell. Such polyelectrolyte microcapsules have applications in drug delivery and cell mimicry. © 2019 CBMS-0001.

关键词： Drops

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Generation of spheroids using an aqueous two-phase system droplet microfluidic platform 24

Generation of spheroids using an aqueous two-phase system dr...

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24th International Conference on Miniaturized systems for Chemistry and Life Sciences, MicroTAS 2020

作者： Kieda, Jennifer Jeyhani, Morteza Navi, Maryam Chan, Katherine Tsai, Scott S.H. Graduate Program in Biomedical Engineering Ryerson University Toronto Canada Department of Mechanical and Industrial Engineering Ryerson University Toronto Canada Keenan Research Centre for Biomedical Science St. Michael's Hospital Toronto Canada -a Partnership Between Ryerson University St. Michael's Hospital Canada

ISBN: (纸本)9781733419017

Two-dimensional (2-D) cell culture platforms fail to mimic in vivo physiological functions, such as intercellular interactions [1], so a three-dimensional (3-D) cell structure platform is desired to facilitate physiological insights. We present a new droplet microfluidic platform for the generation of cancer cell spheroids by encapsulation and isolation of Caki-2 cancer cells in droplets based on the higher affinity of the cells to the droplet phase in an aqueous two-phase system (ATPS) droplet microfluidic device. © 2020 CBMS-0001

关键词： Cancer cells

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