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Advancing first-principles dielectric property prediction of complex microwave materials:an elemental-unit decomposition approach

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npj computational Materials 2024年第1期10卷 1408-1413页

作者： Yabei Wu Peihong Zhang Wenqing Zhang Department of Materials Science and Engineering and Guangdong Provincial Key Lab for Computational Science and Materials Design Southern University of Science and TechnologyShenzhenGuangdongChina Department of Physics University at BuffaloState University of New YorkBuffaloNYUSA

Tungsten-bronze-type material Ba_(6-3x)RE_(8+2x)Ti_(18)O_(54),(RE=rare earth elements)is an important microwave dielectric that has shown great promises for future miniaturization of microwave devices because of its high dielectric constant,low loss,and tunabilities,and there is still much room for *** their proven predictive power,first-principles calculations may greatly help accelerate materials optimization by reducing or eliminating the expensive and time-consuming experimental trial-and-error ***,microwave dielectrics such as the tungsten-bronzetype materials are rather complex systems with unit cells containing hundreds or thousands of atoms,making ab initio calculations prohibitively *** this work,we propose an elemental-unit decomposition(EUD)technique that can drastically reduce the computational effort of predicting the properties of complex microwave dielectrics and demonstrate its accuracy and *** approach facilitates first-principles prediction and design of complex microwave dielectric materials that would otherwise be extremely difficult.

关键词： microwave dielectric prediction

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Stereoselective recognition of morphine enantiomers by μ-opioid receptor

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National science Review 2024年第3期11卷 183-191页

作者： Yibo Wang Van A.Ngo Xiaohui Wang Laboratory of Chemical Biology Changchun Institute of Applied ChemistryChinese Academy of Sciences Advanced Computing for Life Sciences and Engineering Group Science Engagement Section National Center for Computational Sciences Oak Ridge National Lab School of Applied Chemistry and Engineering University of Science and Technology of China Beijing National Laboratory for Molecular Sciences

Stereospecific recognition of chiral molecules plays a crucial role in biological systems. The μ-opioid receptor（MOR） exhibits binding affinity towards（-）-morphine, a well-established gold standard in pain management, while it shows minimal binding affinity for the（+）-morphine enantiomer, resulting in a lack of analgesic activity. Understanding how MOR stereoselectively recognizes morphine enantiomers has remained a puzzle in neuroscience and pharmacology for over half-a-century due to the lack of direct observation techniques. To unravel this mystery, we constructed the binding and unbinding processes of morphine enantiomers with MOR via molecular dynamics simulations to investigate the thermodynamics and kinetics governing MOR's stereoselective recognition of morphine enantiomers. Our findings reveal that the binding of（-）-morphine stabilizes MOR in its activated state, exhibiting a deep energy well and a prolonged residence time. In contrast,（+）-morphine fails to sustain the activation state of ***, the results suggest that specific residues, namely D1142.50and D1473.32, are deprotonated in the active state of MOR bound to（-）-morphine. This work highlights that the selectivity in molecular recognition goes beyond binding affinities, extending into the realm of residence time.

关键词： stereoselective recognition thermodynamics and kinetics residence time morphine enantiomers μ-opioid receptor

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FEniCSx-Based Effective Scheme for the Cahn-Hilliard Equation 5

FEniCSx-Based Effective Scheme for the Cahn-Hilliard Equatio...

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5th IEEE International Conference on Advances in Electrical, Computing, Communication and Sustainable Technologies, ICAECT 2025

作者： Bhutra, Harsh Thomas, Bettina Ann Shri, K. Shreya Smitha, T.V. Neelima, Nizampatnam Amrita School of Engineering Amrita Vishwa Vidyapeetham Department of Electronics and Communication Bengaluru India Amrita School of Engineering Amrita Vishwa Vidyapeetham Computational Science Lab Bengaluru India

ISBN: (纸本)9798350356236

The Cahn-Hilliard equation is a fourth-order parabolic partial differential equation that is challenging and time-intensive to solve using conventional methods. Although the equation is difficult to solve, it finds its use cases in many aspects of science including but not limited to the study of phase separation in the binary, isotropic and isothermal mixtures of materials such as molten alloys. Some of the other applications are Bioinformatics, computational Biology, Biomedical informatics, human activity recognition, Healthcare, computer vision, Climate science and Natural Language Processing. Many researchers have come up with a way to deal with partial differential equations, but very few works and methods deal with different orders of partial differential equations. In this article, a novel and effective scheme for solving the Cahn-Hilliard equation is proposed using FEniCS. The time of execution and relative tolerance of the solutions of this equation are computed from methods of direct computation and parallel processing which is carried out for the equation with higher-order finite element method for various boundary conditions to demonstrate the efficiency of the proposed approach. The solution thus obtained helps in understanding the non-linear behaviour of the equation with the help of a three-dimensional heatmap plot. This work solves the Cahn Hilliard equation by using the in-built libraries, Dolphin an open-source software called FEniCS and Message Passing Interface (MPI). The MPI is responsible for achieving parallelism in high-performance computing environments and breaks down the problem into four smaller parts making it faster to get to the solution. The obtained results demonstrate that this approach outperforms the existing literature by achieving a forty percent faster computational speed. The approach will be very useful in solving many similar problems arising in the field of science and engineering. © 2025 IEEE.

关键词： Open source software

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Real-Time Smart Phone-Enabled Eyes Disease Classification 3

Real-Time Smart Phone-Enabled Eyes Disease Classification

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3rd International Conference for Advancement in Technology, ICONAT 2024

作者： Poojitha, Bollem Nikitha, G.V. Sampath, K.S. Neelima, N. Smitha, T.V. Bengaluru Amrita Vishwa Vidyapeetham Amrita School of Engineering Department of Electronics and Communication Engineering India Bengaluru Amrita Vishwa Vidyapeetham Computational Science Lab Amrita School of Engineering India

ISBN: (纸本)9798350354171

Eye diseases occur when the tissues around the cornea and other parts of the eye are damaged. Some may be minor which doesn't have much impact on the vision and if the damage is severe it may lead to vision loss. Early detection of such damage of tissue needs to be addressed. This paper proposes a revolutionize eye care with a real-time eye disease classification system accessible via smartphones. Using a powerful convolutional neural network (CNN) the proposed model identifies quickly and accurately cataracts, diabetic retinopathy, glaucoma, and normal eyes. Developed and tested in PyCharm, this model ensures top-notch performance. The cloud-based interface, built with Streamlit, offers a user-friendly and interactive experience for both healthcare professionals and patients. This innovative solution makes it easy to classify eye diseases on the spot, especially benefiting those in remote or underserved areas. This innovative technology is designed to make high-quality eye care accessible to everyone, regardless of their location. By incorporating advanced deep learning techniques, our application will analyze eye fundus images in real-time, ensuring accurate and prompt diagnosis. This approach not only helps in detecting eye diseases at an early stage but also empowers healthcare providers to offer better and more efficient care to the patients. © 2024 IEEE.

关键词： Smartphones

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Interface Preservation in Modeling Compressible Two-Phase Flows using Six- and Seven-Equation Formulations

Interface Preservation in Modeling Compressible Two-Phase Fl...

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

作者： Hatashita, Luis H. Jain, Suhas S. Daniel Guggenheim School of Aerospace Engineering Flow Physics and Computational Science Lab Georgia Institute of Technology 270 Ferst Drive NW Atlanta30332 Georgia George W. Woodruff School of Mechanical Engineering Flow Physics and Computational Science Lab Georgia Institute of Technology 801 Ferst Drive NW Atlanta30332 Georgia

ISBN: (数字)9781624107238

ISBN: (纸本)9781624107238

Classical diffuse interface methods for non-equilibrium formulations of two-phase flows are not capable of preserving interface-thickness. Furthermore, when coupled with shockcapturing schemes, the interface may diffuse in its entirety. Thus, it is of utmost importance for accurate simulation of two-phase flows to describe interface-preserving formulations. Herein, a conservative interface-regularization formulation based on the phase-field method is proposed, and it analytically guarantees boundedness of volume fraction, absence of spurious oscillations of phasic kinetic energy and mixture entropy preservation in the absence of relaxation. The formulation is shown to stabilize dispersion errors originated due to the interface jumps and to preserve interface thickness when discretized with low lost and low dissipation second-order schemes. A possible issue with this formulation and discretization is the possibility of failing to preserve positivity of quantities of interests, hence, a blending strategy with a Lax-Friedrichs flux is also proposed and tested. In highly compressible scenarios such as shock-drop interaction, the interface regularization when applied to the positive-preserving flux is demonstrated to improve qualitative results on coarser grids. © 2025, American Institute of Aeronautics and Astronautics Inc, AIAA. All rights reserved.

关键词： Kinetic energy

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Real-World Wireless Network Modeling and Optimization:From Model/Data-Driven Perspective

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Chinese Journal of Electronics 2022年第6期31卷 991-1012页

作者： LI Yang ZHANG Shutao REN Xiaohui ZHU Jianhang HUANG Jiajie HE Pengcheng SHEN Kaiming YAO Zhiqiang GONG Jie CHANG Tsunghui SHI Qingjiang LUO Zhiquan Shenzhen Research Institute of Big Data Pengcheng Lab School of Science and Engineering The Chinese University of Hong Kong (Shenzhen) College of Mathematics and Computational Sciences Xiangtan University School of Computer Science and Engineering Sun Yat-Sen University School of Software Engineering Tongji University

With the rapid development of the fifth-generation wireless communication systems, a profound revolution in terms of transmission capacity, energy efficiency, reliability, latency, and connectivity is highly expected to support a new batch of industries and applications. To achieve this goal, wireless networks are becoming extremely dynamic, heterogeneous, and complex. The modeling and optimization for the performance of realworld wireless networks are extremely challenging due to the difficulty to predict the network performance as a function of network parameters, and the prohibitively huge number of parameters to optimize. The conventional network modeling and optimization approaches rely on drive test, trial-and-error, and engineering experience,which are labor intensive, error-prone, and far from optimal. On the other hand, while the research community has spent significant efforts in understanding the fundamental limits of radio channels and developing physical layer techniques to operate close to it, very little is known about the performance limits of wireless networks, where millions of radio channels interact with one another in complex manners. This paper reviews the very recent mathematical and learning based techniques for modeling and optimizing the performance of real-world wireless networks in five aspects, including channel modeling, user demand and traffic modeling, throughput modeling and prediction, network parameter optimization, and IRS empowered performance optimization, and also presents the corresponding notable performance gains.

关键词： network parameter optimization telecommunication computing optimisation mathematical techniques wireless channels performance optimization learning based techniques telecommunication traffic mathematical analysis physical layer techniques channel modeling wireless network modeling fifth generation wireless communication systems learning (artificial intelligence) model-data-driven perspective IRS empowered performance optimization radio channels traffic modeling radio networks

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Choice of Optimal Voltage for DC Power Distribution Systems on More Electric Aircraft

Choice of Optimal Voltage for DC Power Distribution Systems ...

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2024 Energy Conversion Congress and Expo Europe, ECCE Europe 2024

作者： Wang, Xin Atkin, Jason Yeoh, Seang Shen Bozhko, Serhiy University of Nottingham Faculty of Engineering The Department of Electrical and Electronic Engineering Nottingham United Kingdom University of Nottingham Computational Optimisation and Learning Lab School of Computer Science Nottingham United Kingdom

ISBN: (纸本)9798350364446

The new generation of aircraft will experience increasing electrical power demands because of the more electric trends and advances in recent years. Adopting higher voltage levels is widely discussed for More Electric Aircraft (MEA) Power Distribution Systems (PDSs) to efficiently deliver the increased power ratings and reduce the system weight. However, higher voltage levels also indicate the risk of electrical insulation failures. Hence, it is essential to select optimised voltage levels for onboard PDSs considering the trade-offs. In addition, the relationship between the PDS weight/efficiency and voltage levels is complex rather than linear, resulting in infeasibility issues when optimising voltage levels. This study proposes a voltage optimisation method based on selecting among a set of components, i.e., converters and cables, for onboard DC PDSs. Moreover, to improve feasibility, the Integrated Converter Component (ICC) concept is proposed to combine each converter with its lightest input/output cables as an integrated block. Hence, the optimal bus voltages can be decided by selecting the lightest and most efficient ICCs while meeting the power delivery and voltage conversion requirements. © 2024 IEEE.

关键词： Bus voltage DC power distribution integrated converter component more electric aircraft optimisation

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High-performance non-Fermi-liquid metallic thermoelectric materials

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npj computational Materials 2023年第1期9卷 1943-1949页

作者： Zirui Dong Yubo Zhang Jun Luo Ying Jiang Zhiyang Yu Nan Zhao Liusuo Wu Yurong Ruan Fang Zhang Kai Guo Jiye Zhang Wenqing Zhang School of Materials Science and Engineering Shanghai UniversityShanghai 200444China Department of Materials Science and Engineering Department of Physicsand Shenzhen Institute for Quantum Science and EngineeringSouthern University of Science and TechnologyShenzhen 518055China Shenzhen Municipal Key-Lab for Advanced Quantum Materials and Devices and Guangdong Provincial Key Lab for Computational Science and Materials DesignSouthern University of Science and TechnologyShenzhen 518055China Materials Genome Institute Shanghai UniversityShanghai 200444China State Key Laboratory of Photocatalysis on Energy and Environment College of ChemistryFuzhou UniversityFuzhou 350002China School of Physics and Materials Science Guangzhou UniversityGuangzhou 510006China

Searching for high-performance thermoelectric(TE)materials in the paradigm of narrow-bandgap semiconductors is hampered by a *** we report on the discovery of metallic compounds,TiFe_(x)Cu_(2x−1)Sb and TiFe1.33Sb,showing the thermopower exceeding many TE semiconductors and the dimensionless figure of merits zTs comparable with the state-of-the-art TE materials.A quasi-linear temperature(T)dependent electrical resistivity in 2–700 K and the logarithmic T-dependent electronic specific heat at low temperature coexist with the high thermopower,highlighting the strong intercoupling of the non-Fermi-liquid(NFL)quantum critical behavior of electrons with TE *** structure analysis reveals a competition between the antiferromagnetic(AFM)ordering and Kondo-like spin compensation as well as a parallel two-channel Kondo *** T-dependent magnetic susceptibility agrees with the quantum critical scenario of strong local *** work demonstrates the correlation among high TE performance,NFL quantum criticality,and magnetic fluctuation,which opens up directions for future research.

关键词： materials metallic Fermi

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Heat transfer analysis of TiO2-H2O based nanofluid flow across a porous stretching sheet with heat source/sink using Response Surface Methodology

Heat transfer analysis of TiO2-H2O based nanofluid flow acro...

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2024 International Conference on Thermofluids and Manufacturing science, ICTMS 2024

作者： Reshmi, V.P. Nagaraja, K.V. Shankara Department of Computer Science &engineering Amrita School of Computing Amrita Vishwa Vidyapeetham Bengaluru India Computational Science Lab Amrita School of Engineering Amrita Vishwa Vidyapeetham Bengaluru India Department of Civil Engineering Amrita School of Engineering Amrita Vishwa Vidyapeetham Bengaluru India

Efforts are focused on optimizing thermal energy control and utilization within the system. The analysis is done on heat transmission characteristics of a TiO2.H2O nanofluid flowing over a stretching sheet with an integrated heat source/sink. Sensitivity analysis is performed using Response Surface Methodology (RSM) to understand heat transfer behaviour effectively. Governing equations are transformed into ordinary differential equations using suitable similarity variables. Mathematical formulation for steady two-dimensional flow of nanofluid in a porous medium along with a stretching sheet is established, and numerical outcomes are optimized using RSM. Influence of porous medium (A), volume fraction (φ), and heat source/sink (Hs) on Nusselt number (Nu) and skin friction factor (Cf) is analyzed through normal, response surface, and contour plots and it is found that for increasing Hs decreases Nu for higher φ values. © Published under licence by IOP Publishing Ltd.

关键词： Porous materials

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Advanced Zero-Shot Text-to-Speech for Background Removal and Preservation with Controllable Masked Speech Prediction

Advanced Zero-Shot Text-to-Speech for Background Removal and...

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2025 IEEE International Conference on Acoustics, Speech, and Signal Processing, ICASSP 2025

作者： Zhang, Leying Zhang, Wangyou Chen, Zhengyang Qian, Yanmin Auditory Cognition and Computational Acoustics Lab MoE Key Lab of Artificial Intelligence AI Institute Department of Computer Science and Engineering Shanghai Jiao Tong University Shanghai China

ISBN: (纸本)9798350368741

The acoustic background plays a crucial role in natural conversation. It provides context and helps listeners understand the environment, but a strong background makes it difficult for listeners to understand spoken words. The appropriate handling of these backgrounds is situation-dependent: Although it may be necessary to remove background to ensure speech clarity, preserving the background is sometimes crucial to maintaining the contextual integrity of the speech. Despite recent advancements in zero-shot Text-to-Speech technologies, current systems often struggle with speech prompts containing backgrounds. To address these challenges, we propose a Controllable Masked Speech Prediction strategy coupled with a dual-speaker encoder, utilizing a task-related control signal to guide the prediction of dual background removal and preservation targets. Experimental results demonstrate that our approach enables precise control over the removal or preservation of background across various acoustic conditions and exhibits strong generalization capabilities in unseen scenarios. © 2025 IEEE.

关键词： background preservation background removal flow-matching text-to-speech

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