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arXiv 2024年

作者： Nam, Juno Liu, Sulin Winter, Gavin Jun, KyuJung Yang, Soojung Gómez-Bombarelli, Rafael Department of Materials Science and Engineering Massachusetts Institute of Technology CambridgeMA02139 United States Computational and Systems Biology Program Massachusetts Institute of Technology CambridgeMA02139 United States

We introduce LiFlow, a generative framework to accelerate molecular dynamics (MD) simulations for crystalline materials that formulates the task as conditional generation of atomic displacements. The model uses flow matching, with a Propagator submodel to generate atomic displacements and a Corrector to locally correct unphysical geometries, and incorporates an adaptive prior based on the Maxwell–Boltzmann distribution to account for chemical and thermal conditions. We benchmark LiFlow on a dataset comprising 25-ps trajectories of lithium diffusion across 4,186 solid-state electrolyte (SSE) candidates at four temperatures. The model obtains a consistent Spearman rank correlation of 0.7–0.8 for lithium mean squared displacement (MSD) predictions on unseen compositions. Furthermore, LiFlow generalizes from short training trajectories to larger supercells and longer simulations while maintaining high accuracy. With speed-ups of up to 600,000× compared to first-principles methods, LiFlow enables scalable simulations at significantly larger length and time scales. Copyright © 2024, The Authors. All rights reserved.

关键词： Molecular dynamics

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Honoring Robert E. W. Hancock: A Legacy of Innovation in Microbiology and Infectious Disease Research

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ACS INFECTIOUS DISEASES 2025年第4期11卷 796-798页

作者： de la Fuente-Nunez, Cesar Haldar, Jayanta Machine Biology Group Departments of Psychiatry and Microbiology Institute for Biomedical Informatics Institute for Translational Medicine and Therapeutics Perelman School of Medicine University of Pennsylvania Philadelphia Pennsylvania 19104 United States of America；Departments of Bioengineering and Chemical and Biomolecular Engineering School of Engineering and Applied Science University of Pennsylvania Philadelphia Pennsylvania 19104 United States of America；Department of Chemistry School of Arts and Sciences University of Pennsylvania Philadelphia Pennsylvania 19104 United States of America；Penn Institute for Computational Science University of Pennsylvania Philadelphia Pennsylvania 19104 United States of America Antimicrobial Research Laboratory New Chemistry Unit Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) Jakkur Bengaluru Karnataka-560064 India；School of Advanced Materials Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) Jakkur Bengaluru Karnataka-560064 India

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The association between urinary tract infections and diet: a literature review

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Discover Medicine 2025年第1期2卷 1-17页

作者： Çelik, Haluk Kozan, Esra Caf, Balım Bengisu Çebi, Gizem Koç, Murat Vivosens Inc. San Francisco USA Program of Stem Cell and Tissue Engineering Institute of Graduate Education Istinye University Istanbul Türkiye Department of Health Informatics University of Health Science Hamidiye Institute of Health Sciences Istanbul Türkiye

Urinary tract infections (UTIs) are a significant global health concern, affecting millions worldwide, with particular prevalence among specific vulnerable populations. Women of sexually active age, post-menopausal women, pregnant women, individuals with diabetes, catheterized patients, childs and older indivisuals face heightened risk due to various physiological, hormonal, and anatomical factors. While anatomical abnormalities and behavioral factors contribute to UTI susceptibility, the growing challenge of antibiotic resistance has necessitated exploration of alternative treatment approaches. Non-antibiotic interventions, including probiotics, cranberry products, and natural remedies, are gaining attention for their potential role in UTI prevention and management. Recent studies suggest the efficacy of probiotics and plant extracts in promoting urinary tract health and preventing bacterial colonization. Additionally, research highlights the importance of dietary factors, such as vitamin D and probiotic intake, in reducing UTI susceptibility. This review examines the emerging shift toward non-drug strategies, offering a more comprehensive approach to UTI management while addressing the pressing concern of antibiotic resistance.

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Biogas production and its utilization in internal combustion engines - A review

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Process Safety and Environmental Protection 2024年 186卷 518-539页

作者： Vasan, Vinod Sridharan, Naveen Venkatesh Feroskhan, M. Vaithiyanathan, Sugumaran Subramanian, Balaji Tsai, Pei-Chien Lin, Yuan-Chung Lay, Chyi-How Wang, Chin-Tsan Ponnusamy, Vinoth Kumar Vellore Institute of Technology Chennai600127 India Department of Mechanical Engineering Faculty of Engineering and Technology SRM Institute of Science and Technology Kattankulathur Chennai603203 India Kaohsiung City807 Taiwan Department of Computational Biology Institute of Bioinformatics Saveetha School of Engineering Saveetha Institute of Medical and Technical Sciences Tamil Nadu Chennai602105 India Institute of Environmental Engineering National Sun Yat-sen University Kaohsiung804 Taiwan Center for Emerging Contaminants Research National Sun Yat-sen University Kaohsiung804 Taiwan Master's Program of Green Energy Science and Technology Feng Chia University Taichung City407102 Taiwan Department of Mechanical and Electro-Mechanical Engineering National I-Lan University I Lan Taiwan Research Center for Precision Environmental Medicine Kaohsiung Medical University Kaohsiung City807 Taiwan Kaohsiung City807 Taiwan Division of Operation and Maintenance Engineering Luleå University of Technology Luleå Sweden Department of Chemistry National Sun Yat-sen University Kaohsiung804 Taiwan

This review presents the significance and current challenges associated with fossil fuels, highlighting the need for cleaner and more sustainable energy sources. The significant object of the current study is to concentrate on increased interest in utilizing biogas as a viable substitute for traditional fuels, delving into its characteristics, benefits, accessibility, feasibility, and prospects as an environmentally sustainable energy option. The current study extensively analyses the prospect and significance of biogas in mitigating emissions regulations in Internal Combustion Engines (ICEs). This paper provides a comprehensive overview of recent research on incorporating biogas in internal combustion engines, focusing on emission reduction and the corresponding impact on engine performance. The subject matter encompasses a range of facets about biogas, encompassing its origins, chemical composition, purification, enhancement techniques, and requisite engine adjustments to enable the effective utilization of biogas as an alternative fuel. The study also evaluates the performance of biogas-fuelled ICEs based on the results of cross-referencing with contemporary research and investigates peripheral aspects such as additive inclusion to increase biogas capabilities as fuel and potential applications in advanced engine modes of operation. The review identifies research gaps in the domains of biogas processing and utilization in ICEs and acknowledges existing challenges specific to the adoption of biogas as a conventional fuel alternative. Future research directions are also prescribed, further highlighting the importance of transitioning from fossil fuels to meet environmental goals and global energy demands. © 2024 The Institution of Chemical Engineers

关键词： Biogas

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Deep Learning with Backtracking Search Optimization Based Skin Lesion Diagnosis Model

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Computers, Materials & Continua 2022年第1期70卷 1297-1313页

作者： C.S.S.Anupama L.Natrayan E.Laxmi Lydia Abdul Rahaman Wahab Sait Jose Escorcia-Gutierrez Margarita Gamarra Romany F.Mansour Department of Electronics&Instrumentation Engineering V.R.Siddhartha Engineering CollegeVijayawada520007India Department of Mechanical Engineering Saveetha School of EngineeringSIMATSChennai602105India Department of Computer Science and Engineering Vignan’s Institute of Information TechnologyVisakhapatnam530049India Department of Archives and Communication King Faisal University31982Kingdom of Saudi Arabia Electronic and Telecommunicacions Program Universidad Autonoma del CaribeBarranquilla08001Colombia Department of Computational Science and Electronic Universidad de la CostaCUCBarranquilla08001Colombia Department of Mathematics Faculty of ScienceNew Valley UniversityEl-Kharga72511Egypt

Nowadays,quality improvement and increased accessibility to patient data,at a reasonable cost,are highly challenging tasks in healthcare *** of Things(IoT)and Cloud Computing(CC)architectures are utilized in the development of smart healthcare *** entities can support real-time applications by exploiting massive volumes of data,produced by wearable sensor *** advent of evolutionary computation algorithms andDeep Learning(DL)models has gained significant attention in healthcare diagnosis,especially in decision making *** cancer is the deadliest disease which affects people across the *** skin lesion classification model has a highly important application due to its fine-grained variability in the presence of skin *** current research article presents a new skin lesion diagnosis model i.e.,Deep Learning with Evolutionary Algorithm based Image Segmentation(DL-EAIS)for IoT and cloud-based smart healthcare ***,the dermoscopic images are captured using IoT devices,which are then transmitted to cloud servers for further ***,Backtracking Search optimization Algorithm(BSA)with Entropy-Based Thresholding(EBT)i.e.,BSA-EBT technique is applied in image *** by,Shallow Convolutional Neural Network(SCNN)model is utilized as a feature *** addition,Deep-Kernel Extreme LearningMachine(D-KELM)model is employed as a classification model to determine the class labels of dermoscopic *** extensive set of simulations was conducted to validate the performance of the presented method using benchmark *** experimental outcome infers that the proposed model demonstrated optimal performance over the compared techniques under diverse measures.

关键词： Intelligent models skin lesion dermoscopic images smart healthcare internet of things

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Intra-Datacenter Load Balancing in a Federated Cloud with Throttled Algorithm

Intra-Datacenter Load Balancing in a Federated Cloud with Th...

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2024 International Conference on science, engineering and Business for Driving Sustainable Development Goals, SEB4SDG 2024

作者： Akinola, Damola Gideon Adetiba, Emmanuel Abayomi, Abdultaofeek Nnaji, Uche Thakur, Surendra Moyo, Sibusiso Covenant University Covenant Applied Informatics and Communications African Center of Excellence Department of Electrical and Information Engineering Ota Nigeria Durban University of Technology HRA Institute for Systems Science Durban South Africa Mangosuthu University of Technology Department of Information and Communication Technology Durban South Africa Covenant University Dept. of Computer and Information Science Covenant Applied Informatics and Communications African Center of Excellence Ota Nigeria Durban University of Technology KZN E-Skills CoLab Durban South Africa Stellenbosch University School for Data Science and Computational Thinking Department of Mathematical Sciences Stellenbosch7602 South Africa

ISBN: (纸本)9798350358155

The emergence of cloud computing technology has motivated a very high number of users in different organizations to access its services in running and delivering their various operations and services. However, this surge of cloud users has led to the problem of uneven load sharing among the cloud computing infrastructures. As a result, federated cloud infrastructure was initiated to provide more cloud computing resources to accommodate more cloud users' requests and also to provide equal requests mapping with the available cloud resources. Nevertheless, the issue of unequal allocation of requests within the datacenter(s) that makes up the federated cloud environment still persists. This research work presents an intra-datacenter load balancing algorithm in a federated cloud environment named;the intra-balancer adapted throttled algorithm to evenly distribute requests in each datacenter that formulate the federated cloud infrastructures. The simulation of the intra-balancer was carried out in CloudAnalyst, the results of the implementation showed that the intra-balancer outperformed the Round-Robin and ESCE with 98.93ms and 2.26ms for the response and processing time respectively. The results assert that the intra-balancer algorithm provides a better load balancing solution in a federated cloud environment. © 2024 IEEE.

关键词： Cloud platforms

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Critical Factors of Immersive Learning in Higher Education: A Systematic Literature Review 10

Critical Factors of Immersive Learning in Higher Education: ...

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10th International Conference on ICT for Smart Society, ICISS 2023

作者： Sunardi Meyliana Ramadhan, Arief Rosmansyah, Yusep Bina Nusantara University BINUS Graduate Program Doctor of Computer Science Computer Science Department Jakarta Indonesia School of Information System Bina Nusantara University Information System Departement Jakarta Indonesia School of Computing Telkom University Bandung Indonesia School of Electrical Engineering and Informatics Bandung Institute of Technology Bandung Indonesia

ISBN: (纸本)9798350339543

Immersive learning has gained significant attention with the rising trend of spatial computing, particularly in the after-pandemic era. Numerous research has explored the potential of immersive learning in higher education, primarily on the educational sector. However, prior research has frequently focused too narrowly on the effects of technology and neglected to address the crucial element influencing successful immersive learning in higher education. This study seeks to pinpoint the crucial element contributing to the development of immersive learning experiences. The methodology uses a systematic literature review (SLR) from 2018 up to 2023 to investigate the critical factors of immersive Learning in Higher Education. From the 728 papers initially retrieved, 274 were considered potential candidates, and ultimately, 86 articles were selected based on their relevance to the research question. The results reveal that the critical factors include learning design, technology, immersion, engagement, interactivity, and usability. Academic interests will benefit from this SLR's consequences as institutions create models for designing suitable immersive learning, especially within the context of higher education. © 2023 IEEE.

关键词： E-learning

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Density functional theory investigation of electronic structure and muon hyperfine interaction in isolated adenine and thymine

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Interactions 2024年第1期245卷 1-14页

作者： Zaharim, Wan Nurfadhilah Sulaiman, Shukri Jamaludin, Ammaina Rozak, Harison Watanabe, Isao Department of Chemical Sciences Faculty of Science and Technology Universiti Kebangsaan Malaysia Selangor Bangi43600 Malaysia Nuclear Structure Research Group RIKEN Nishina Center for Accelerator Based Science 2-1 Hirosawa Wako Saitama351-0198 Japan Physics Section School of Distance Education Universiti Sains Malaysia Pulau Pinang Minden11800 Malaysia Computational Physics Laboratory School of Distance Education Universiti Sains Malaysia Pulau Pinang Minden11800 Malaysia Innovative Global Program College of Engineering Shibaura Institute of Technology Saitama337-8570 Japan

In DFT calculation, a basis set is an important factor in determining the quality of results, especially for hyperfine interaction where changes in the local geometry and electronic structure can have a big impact. The use of extensive basis sets is always desirable and is expected to produce better results. However, for DNA molecules of more than 10 base-pairs, all-electron geometry optimization calculation using large basis sets such as 6-311++G(d,p) is prohibitively difficult even on a supercomputer. An alternative is to use smaller basis sets such as 6-31G which is used in this work. Thus, the objective of the work reported here is to determine whether 6-31G basis set is suitable to be used to study muon hyperfine interaction in short DNA molecule. It is found that in comparison with 6-311++G(d,p), 6-31G does not change the ranking of muon sites stability in isolated adenine and thymine. Furthermore, the 6-31G calculated muon HFCCs are slightly closer to the experimental values. © The Author(s), under exclusive licence to Springer Nature Switzerland AG 2024.

关键词： Electronic structure

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Implementation of contact line motion based on the phase-field lattice Boltzmann method

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Physical Review E 2024年第4期109卷 045307-045307页

作者： Long Ju Zhaoli Guo Bicheng Yan Shuyu Sun Computational Transport Phenomena Laboratory (CTPL) King Abdullah University of Science and Technology (KAUST) Thuwal 23955-6900 Kingdom of Saudi Arabia Institute of Interdisciplinary Research for Mathematics and Applied Science Huazhong University of Science and Technology Wuhan 430074 China Energy Resource and Petroleum Engineering Program Physical Science and Engineering Division King Abdullah University of Science and Technology (KAUST) Thuwal 23955-6900 Kingdom of Saudi Arabia

This paper proposes a strategy to implement the free-energy-based wetting boundary condition within the phase-field lattice Boltzmann method. The greatest advantage of the proposed method is that the implementation of contact line motion can be significantly simplified while still maintaining good accuracy. For this purpose, the liquid-solid free energy is treated as a part of the chemical potential instead of the boundary condition, thus avoiding complicated interpolations with irregular geometries. Several numerical testing cases, including droplet spreading processes on the idea flat, inclined, and curved boundaries, are conducted, and the results demonstrate that the proposed method has good ability and satisfactory accuracy to simulate contact line motions.

关键词： Contact line dynamics Wetting Lattice-Boltzmann methods

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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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