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Accuracy of DFT computed oxygen-vacancy formation energies and high-throughput search of solar thermochemical water-splitting compounds

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Physical Review Materials 2023年第6期7卷 065403-065403页

作者： Bianca Baldassarri Jiangang He Xin Qian Emanuela Mastronardo Sean Griesemer Sossina M. Haile Christopher Wolverton Graduate Program in Applied Physics Northwestern University Evanston Illinois USA Department of Materials Science and Engineering Northwestern University Evanston Illinois USA

The enthalpy change involved in metal oxide reduction is a key quantity in various processes related to energy conversion and storage and is of particular interest for computational prediction. Often this prediction involves the simulation of a high-temperature reduction process with a 0-K methodology like density functional theory (DFT), and it is not infrequent for the high temperature and 0-K stable crystal structures to differ. This introduces a conundrum with regard to the choice of crystal structure to utilize in the computation, with approaches in the literature varying and experimental validation remaining scarce. In this work, we address both the crystal structure conundrum and the experimental validation, and then apply the insights we gain to guide a high-throughput search for new materials for solar thermochemical water-splitting applications. By computing the DFT+U oxygen-vacancy formation energy (ΔEvf) of a selection of ABO3 compounds and comparing different crystal structures for each composition, we highlight the issues that arise when the structure utilized in the computation is dynamically unstable at 0 K, namely the presence of an artificial lowering of ΔEvf, and the lack of convergence of ΔEvf with cell size. We solve these limitations by identifying and employing a suitable surrogate dynamically stable structure. We then validate the predictive power of our calculations against appositely generated experimental measurements of reduction enthalpy for a series of Hubbard U values, finding an accuracy ranging between 0.2–0.6 eV/O. In light of such conclusions, we revise and expand a previous a high-throughput DFT study on ABO3 perovskite oxides. We provide a list of candidate STCH materials, highlight trends with redox-active cation and structural distortion, and identify Mn4+, Mn3+, and Co3+ as the most promising redox-active cations.

关键词： Energy applications First-principles calculations Hydrogen energy

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Improvement of Localization Algorithm for Indoor and Outdoor Navigation of Autonomous Robots

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Journal of Institute of Control, Robotics and Systems 2025年第5期31卷 502-509页

作者： Cho, Joonhyuk Kim, Bongsang Moon, Heechang Industrial Convergence Interdepartmental Program Autonomous Vehicle Intelligent Robotics The Graduate School of Hongik University Korea Republic of Mechanical & System Design Engineering Hongik University Korea Republic of

Location estimation for waypoint-based autonomous driving robots primarily relies on SLAM (Simultaneous Localization and Mapping) and GNSS (Global Navigation Satellite System) technologies. GNSS performs well in open areas but struggles with signal issues, while SLAM offers high accuracy in feature-rich environments but faces challenges in open spaces. This study integrates SLAM and GNSS, enabling seamless switching between systems when one encounters difficulties. The combined system ensures consistency by aligning coordinate systems and directional data. Experiments in indoor, forest, and open environments demonstrate that the switching algorithm enables stable autonomous driving in diverse conditions, effectively leveraging the strengths of both systems. © ICROS 2025.

关键词： Global positioning system

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The benefits of long-duration energy storage for New England's energy system decarbonization goals

Next Energy

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Next Energy 2024年 5卷

作者： Freeman, Sergio Agar, Ertan Department of Mechanical Engineering Energy Engineering Graduate Program University of Massachusetts Lowell Lowell 01854 MA United States

Utilizing a macro-scale energy model alongside 44 years of New England's hourly weather data from MERRA-2, this study investigates the benefits of various combinations of renewable energy technologies, particularly wind and solar, and their integration with long-duration energy storage (LDES) systems. The potential of these renewable energy sources to enhance both the reliability and affordability of New England's power system is evaluated. The findings demonstrate that incorporating LDES into the technology mix leads to a remarkable 55% reduction in overall system costs compared to relying solely on short-duration energy storage (SDES), such as lithium-ion batteries. Additionally, the cost reductions of LDES lead to approximately a 35% increase in the utilization of solar generation. The results suggest that total system costs for LDES are more responsive to relative decreases in power-capacity costs than decreases in energy-capacity costs. Furthermore, the analysis indicates that a combination of different LDES storage technologies can offer the most cost-effective solution for wind-solar power systems. Overall, by examining the interplay between different storage technologies and their impact on system costs, this research contributes significantly to the discourse on sustainable energy solutions. © 2024 The Author(s)

关键词： Energy reliability Long-duration energy storage (LDES) New England Power-to-gas-to-power (P2G2P) Redox flow battery (RFB) Renewable energy

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Ultracompact Autocorrelator with Pulse-Width-Range Switch Function Integrated on A Silicon Photonic Chip 26

Ultracompact Autocorrelator with Pulse-Width-Range Switch Fu...

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26th Microoptics Conference, MOC 2021

作者： Kondo, Keisuke Oshima, Hiroki Graduate Program In Optical Engineering Graduate School Of Regional Development And Creativity Utsunomiya University Tochigi321-8585 Japan

ISBN: (纸本)9784863487758

We fabricated an autocorrelator on a silicon photonic chip, which had pulse-width-range switch function. Multiple autocorrelators having different lengths are integrated together, and the range switching is done by selecting one of them. This approach is very simple but shows a great advantage in scalability. © 2021 Japan Society of Applied Physics.

关键词： Silicon photonics

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Design of Four-Core Uncoupled Multicore Fiber for Next-Generation Inter-Data Center Networks

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Journal of Mobile Multimedia 2022年第2期18卷 163-178页

作者： Ponchua, Jirasak Sitjongsataporn, Suchada Electrical Engineering Graduate Program Faculty of Engineering Mahanakorn University of Technology 140 Cheumsamphan Rd. Nongchok Bangkok Thailand Department of Electronic Engineering Mahanakorn Institute of Innovation (MII) Faculty of Engineering Mahanakorn University of Technology 140 Cheumsamphan Rd. Nongchok Bangkok Thailand

The increasing demands within and between the data centers used for data traffic has required. Efficient links are important to data center applications for supporting the unlimited demand. Transmission capacity of single-mode fiber (SMF) is limited by fiber nonlinearity which prevents the increasing transmission power and finite amplifier bandwidth. Single-mode multi-core fibers (SM-MCFs) that are expected to overcome the current limitation of optical communication capacity. However, the inter-core crosstalk still has an effect on SM-MCF, which can limit the transmission of the inter-data center. In this paper, the design of four-core uncoupled multicore fiber is discussed for next generation inter-data center networks in order to support the unlimited use of data traffic in the future. The objective of this paper is to determine the appropriate range of core radius and core pitch, which are taken into consideration to reduce the inter-core crosstalk inside the optical fiber. These parameters can be able to improve various constraints to achieve the best multi-core fibers design. From the simulation concerned with the inter-core crosstalk, the experiment results show that the range of core pitch is at 47.5 µm to 50 µm and the range of core radius starts from 4.5 µm to 5.5 µm, that can achieve with crosstalk lower than – 30 dB/100 km for the future inter-data center networks. © 2021 River Publishers

关键词： Inter-core crosstalk Inter-data centers Single-mode fiber Single-mode multi-core fibers

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Measurement of Electrical Characteristics of Vehicle Body Toward Capacitive Power Transfer Through Automotive Paintings

Measurement of Electrical Characteristics of Vehicle Body To...

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Wireless Power Week (WPW)

作者： Stephane Ken Yagi Hirohito Funato Graduate Program in Information Electrical and Electronic Systems Engineering Utsunomiya University Utsunomiya Japan Dept. of Fundamental Engineering Utsunomiya University Utsunomiya Japan

ISBN: (数字)9798350349139

ISBN: (纸本)9798350349146

In this paper, impedance characteristics of real car body is measured toward implementation of capacitive power transfer through automotive paintings. In measurement of car impedance, capacitive coupling electrodes are applied at three different positions in order to observe impedance characteristics changed for different positions. After measurement, equivalent circuit at the different electrode positions are estimated for realization of further efficient capacitive power transfer.

关键词： Electrodes Wireless communication Power measurement Impedance measurement Position measurement Automobiles Impedance

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Wireless Sensor Network for Safety Tracking of Construction Workers through Hard Hat 2021

Wireless Sensor Network for Safety Tracking of Construction ...

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7th International Conference on Computing and Artificial Intelligence, ICCAI 2021

作者： Angelia, Randy E. Pangantihon, Rodrigo S. Villaverde, Jocelyn F. Graduate School Mapua University Computer Engineering Program University of Mindanao Philippines Mapua University Graduate School Philippines

ISBN: (纸本)9781450389501

In industrial or construction site, potential threats to the safety of the workers are abounding everywhere. Construction is being accounted as one of the most unsafe workplaces due to occurrence of accidents and other similar untoward incidents. The use of personal protective equipment (PPE) is a protocol strictly observed by employees, one of which is wearing of safety helmet or hard hat. By exploiting available technologies, hard hat can also be used to track the on-site occupational safety of the workers. The objective of this project is to configure a wireless sensor network (WSN) applicable in construction site setting which monitors the health and safety of the workers. The WSN system has sensor nodes in the hard hat with the tasks of getting the pulse rate and body temperature of the worker, measuring impacts from falling objects or debris, determining the location of the worker, and has the capability of distress alert system. These nodes forwards data to the data logging unit serving as the base station. These data are monitored and distress alert is triggered when received data exceeds the threshold limit. Results showed in the functionality test that accurate data are transmitted from sensing nodes to the base station. This WSN project demonstrated 98.86% accuracy for pulse, 97.23% for temperature, 96.77% for the GPS location tracking, and 100% for impact and distress signal. This system may help in improving practices in terms of construction safety management. © 2021 ACM.

关键词： Accident prevention

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Performance Assessment of Food Logistics Service Under SERVQUAL Model Using Analytic Hierarchy Process Approach

Performance Assessment of Food Logistics Service Under SERVQ...

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2023 IEEE International Conference on Industrial engineering and engineering Management, IEEM 2023

作者： Kusonwattana, Poonyawat Prasetyo, Yogi Tri Liao, Jui-Hao Benito, Omar Paolo Young, Michael Nayat Yuduang, Nattakit Chuenyindee, Thanatorn Persada, Satria Fadil School of Industrial Engineering and Engineering Management Mapúa University Manila Philippines School of Graduate Studies Mapúa University Manila Philippines Yuan Ze University International Bachelor Program in Engineering Chung-Li Taiwan Yuan Ze University Department of Industrial Engineering and Management Chung-Li Taiwan Suvarnabhumi Institute of Technology Logistics and Supply Chain Management Program Faculty of Business Administration Samut Prakan Thailand Navaminda Kasatriyadhiraj Royal Air Force Academy Department of Industrial Engineering and Aviation Management Bangkok Thailand Binus Business School Undergraduate Program Bina Nusantara University Entrepreneurship Department Jakarta Indonesia

ISBN: (纸本)9798350323153

The food supply chain at present is important to the human and there have a lot of transportation modes to distribute food from manufacturer to customer also business to business. The customers there need fresh food and the providers always find the best way in logistics that send their food to customers with the best quality and fresh, that is why the cold chain of logistics is popular and needs to improve more for the customers. However, there is no clear way to improve the performance and assessment of food logistics service, the aim of this study focused on service quality of food logistics and identify a set of service quality dimensions that developed from the SERVQUAL model for measuring their logistics process after that researcher prioritized the dimensions and sub-dimensions by Analytic Hierarchy Process (AHP) and finalize the local weight and global weight from AHP result. Finally, this research has shown the providers and the customers were prioritized for punctuality in food logistics service. It should be concern and improvement about punctuality in a food logistics service at the same time, the worst dimension of the provider's perspective is tangible and the customer perspective is empathy, that they did not pay attention it should be improved later. © 2023 IEEE.

关键词： analytic hierarchy process food supply chain service quality supply chain

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Machine Learning Prediction of DoD Personal Property Shipment Costs

Machine Learning Prediction of DoD Personal Property Shipmen...

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2023 Congress in Computer Science, Computer engineering, and Applied Computing, CSCE 2023

作者： Tucker, Tiffany Wagner, Torrey Auclair, Paul Langhals, Brent Graduate School of Engineering and Management Air Force Institute of Technology Data Analytics Certificate Program Wright-Patterson AFBOH United States LinQuest Corporation Integrated Analytics & Support BeavercreekOH United States

ISBN: (纸本)9798350327595

U.S. Department of Defense (DoD) personal property moves account for 15% of all domestic and international moves - accurate prediction of their cost could draw attention to outlier shipments and improve budget planning. In this work 136,140 shipments between 13 personal property shipment hubs from April 2022 through March 2023 with a total cost of $1.6B were analyzed. Shipment cost was predicted using recursive feature elimination on linear regression and XGBoost algorithms, as well as through neural network hyperparameter sweeps. Modeling was repeated after removing 28 features related to shipment hub location and branch of service to examine their influence on algorithm performance. The best model resulted from a neural network hyperparameter sweep on the simple 4-feature dataset. That model contained 2 hidden layers of 250 neurons, possessed a mean absolute error (MAE) of $2162 on the holdout dataset, and had an overfitting measure of 0.2%. This model's performance is a substantial improvement over a trivial mean-prediction model that possessed a MAE of $6856. Additionally, the model R2 = 0.87 compared favorably to existing work that achieved R2 = 0.73. Models that included 28 features related to shipment hub location and branch of service did not improve performance, showing that those features are insignificant in predicting shipment cost. All OLS regression and XGBoost models showed that the most influential features (in order) were weight, month of shipment, distance shipped, and days in transit. © 2023 IEEE.

关键词： ensemble methods logistics machine learning neural networks random forest regression

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Using SYCLomatic to Migrate CUDA Code to oneAPI Adapting NVIDIA GPU

Using SYCLomatic to Migrate CUDA Code to oneAPI Adapting NVI...

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IEEE International Conference on Cluster Computing Workshops and Posters (CLUSTER WORKSHOPS)

作者： Wentao Liang Norihisa Fujita Ryohei Kobayashi Taisuke Boku Master's Program in Computer Science Degree Program in Systems and Information Engineering Graduate School of Science and Technology University of Tsukuba Center for Computational Sciences University of Tsukuba

ISBN: (数字)9798350383454

ISBN: (纸本)9798350383461

Nowadays, the use of accelerators in high performance computing has become more common than ever before. The most used accelerators must be the Graphics Processing Unit (GPU). It has emerged as an important component in most of the parallel computing scenarios, surpassing the capabilities of the traditional Central Processing Unit (CPU) in perspective of both performance and energy efficiency.

关键词： Codes Conferences High performance computing Graphics processing units Cluster computing Parallel processing Energy efficiency Central Processing Unit

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