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Local and global sensitivity analyses on the overflow probability of Abadia de Goiás radioactive near surface repository

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Nuclear engineering and Design 2025年 439卷

作者： Teixeira, D.G. Frutuoso e Melo, P.F. Alvim, L.G.M. Alvim, A.C.M. Alves, A.S.M. Graduate Program of Nuclear Engineering COPPE Federal University of Rio de Janeiro RJ Rio de Janeiro Brazil Department of Computer Science Multidisciplinary Institute Federal Rural University of Rio de Janeiro UFRRJ RJ Nova Iguaçu Brazil Eletronuclear S. A. RJ Rio de Janeiro Brazil

This work presents a sensitivity analysis of the overflow probability of the near- surface radioactive repository built after the Abadia de Goiás accident, where radioactive 137Cs was released. The purpose of the analysis is to help the repository owner and the regulatory body make decisions on design parameters that affect the overflow probability. The following parameters have been considered: degradation function of the repository ceiling, internal porosity of the repository, internal area of the repository base, repository base and wall thicknesses, repository height, height of the liquid column inside the repository, average rainfall rate, evapotranspiration rate, surface runoff and hydraulic conductivity of the repository concrete. The choice for the range of each parameter is discussed. An investigation of the role of the mentioned parameters is detailed based on results obtained in a previous paper, and the dependencies among the rate parameters on the average rainfall rate is emphasized and modeled. To give a deeper perspective, local and global sensitivity analyses have been performed. In the case of global analysis, two approaches have been followed: in the first, the concept of Normalized Mutual Information and the other one leverages Shapley values derived from Light Gradient Boosting Machine and Shapley values have been used for investigating non-linearities. For some parameters the lowest values are to be considered, e.g., the repository base thickness and the average rainfall rate, while for others the highest value is desirable, like the evapotranspiration rate and the surface runoff in order to obtain lower overflow probabilities. These results should be looked with care because nonlinearities have been identified by the Shapley value analysis. Overall, the degradation function and the evapotranspiration rate emerge as the most influential parameters. The legacy of this work lies in the robust methodological framework it provides, paving the way fo

关键词： Nuclear reactor accidents

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Conditional Generative Modeling for Amorphous Multi-Element Materials

arXiv

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arXiv 2025年

作者： Li, Honglin Liu, Chuhao Guo, Yongfeng Luo, Xiaoshan Chen, Yijie Liu, Guangsheng Li, Yu Wang, Ruoyu Wang, Zhenyu Wu, Jianzhuo Ma, Cheng Xie, Zhuohang Lv, Jian Ding, Yufei Zhang, Huabin Luo, Jian Zhong, Zhicheng Li, Mufan Wang, Yanchao Li, Wan-Lu Key Laboratory of Material Simulation Methods and Software Ministry of Education College of Physics Jilin University Changchun China Aiiso Yufeng Li Family Department of Chemical and Nano Engineering University of California La Jolla San DiegoCA United States Institute of Molecular Engineering Plus College of Chemistry Fuzhou University Fuzhou China College of Chemistry and Molecular Engineering Peking University Beijing China School of Physics Nankai University Tianjin China Institute of Modern Physics Fudan University Shanghai China Program in Materials Science and Engineering University of California La Jolla San DiegoCA United States School of Artificial Intelligence and Data Science University of Science and Technology of China Hefei230026 China Suzhou Institute for Advanced Research University of Science and Technology of China Suzhou215123 China International Center of Future Science Jilin University Changchun China Department of Computer Science and Engineering University of California La Jolla San DiegoCA United States Center for Renewable Energy and Storage Technologies Physical Science and Engineering Division King Abdullah University of Science and Technology Thuwal Saudi Arabia Suzhou Lab Suzhou215123 China

Amorphous multi-element materials offer unprecedented tunability in composition and properties, yet their rational design remains challenging due to the lack of predictive structure-property relationships and the vast configurational space. Traditional modeling struggles to capture the intricate short-range order that dictates their stability and functionality. We here introduce ApolloX, a pioneering predictive framework for amorphous multi-element materials, establishing a new paradigm by integrating physics-informed generative modeling with particle swarm optimization, using chemical short-range order as an explicit constraint. By systematically navigating the disordered energy landscape, ApolloX enables the targeted design of thermodynamically stable amorphous configurations. It accurately predicts atomic-scale arrangements, including composition-driven metal clustering and amorphization trends, which are well-validated by experiments, while also guiding synthesis by leveraging sluggish diffusion to control elemental distribution and disorder. The resulting structural evolution, governed by composition, directly impacts catalytic performance, leading to improved activity and stability with increasing amorphization. This predictive-experimental synergy transforms the discovery of amorphous materials, unlocking new frontiers in catalysis, energy storage, and functional disordered systems. Copyright © 2025, The Authors. All rights reserved.

关键词： Amorphization

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Advantages of two quantum programming platforms in quantum computing and quantum chemistry

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Journal of cheminformatics 2025年第1期17卷 77页

作者： Pei-Hua Wang Wei-Yeh Wu Che-Yu Lee Jia-Cheng Hong Yufeng Jane Tseng Undergraduate Program in Intelligent Computing and Big Data Chung Yuan Christian University No. 200 Zhongbei Road Taoyuan 320314 Taiwan. Quantum Information Center Chung Yuan Christian University No. 200 Zhongbei Road Taoyuan 320314 Taiwan. Department of Computer Science and Information Engineering National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. Graduate Institute of Biomedical Electronics and Bioinformatics College of Electrical Engineering and Computer Science National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. Department of Computer Science and Information Engineering National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. yjtseng@csie.ntu.edu.tw. Graduate Institute of Biomedical Electronics and Bioinformatics College of Electrical Engineering and Computer Science National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. yjtseng@csie.ntu.edu.tw. Physics Division National Center for Theoretical Sciences No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. yjtseng@csie.ntu.edu.tw. Center for Quantum Science and Engineering National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan. yjtseng@csie.ntu.edu.tw.

Quantum computing is at the forefront of technological advancement and has the potential to revolutionize various fields, including quantum chemistry. Choosing an appropriate quantum programming language becomes critical as quantum education and research increase. In this paper, we comprehensively compare two leading quantum programming languages, Qiskit and PennyLane, focusing on their suitability for teaching and research. We delve into their basic and advanced usage, examine their learning curves, and evaluate their capabilities in quantum computing experiments. We also demonstrate using a quantum programming language to build a half adder and a machine learning model. Our study reveals that each language has distinct advantages. While PennyLane excels in research applications due to its flexibility to adjust parameters in detail and access multiple sources of real quantum devices, Qiskit stands out in education because of its web-based graphical user interface and smaller code size. The codes and the dataset used in the studies are available at https://***/wangpeihua1231/quantum-programming-platform .

关键词： PennyLane Qiskit Quantum chemistry Quantum computing Quantum programming language

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Small Polaron-Induced Ultrafast Ferroelectric Restoration in BiFeO3

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Physical Review X 2025年第2期15卷 021046-021046页

作者： Wenfan Chen Tian Wang Chun-Chieh Yu Yuancheng Jing Xiaosong Li Wei Xiong Materials Science and Engineering Program University of California San Diego La Jolla California 92093 USA Department of Chemistry University of Washington Seattle Washington 98195 USA Department of Chemistry University of California San Diego La Jolla California 92093 USA Department of Electrical and Computer Science Engineering University of California San Diego La Jolla California 92093 USA

In this report, we apply a suite of ultrafast spectroscopic techniques and advanced calculations to reveal the interplay between electronic and lattice degrees of freedom in ferroelectric BiFeO3. Using transient sum frequency generation spectroscopy, which is sensitive to electronic polarizations, we observe a transient electronic dipole reduction upon optical excitation which recovers at 0.5 and 10 ps timescale. The time-dependent density functional theory calculation reveals that both ligand-metal charge transfer and local excitation transition occurred upon photo excitation. To reveal the nature of electronic dipole restoration, we employ transient extreme ultraviolet (EUV) spectroscopy—an element-specific ultrafast technique that follows charge dynamics of Bi, Fe, and O altogether. The transient EUV dynamics observed both ultrafast free charge carrier relaxation to excitons, as well as polaron formation. However, a timescale comparison suggests that only the polaron formation is responsible for the 0.5 ps electronic dipole restoration, whereas the faster electronic relaxation does not contribute to the ferroelectric property changes. Multireference configuration interaction calculation further corroborates this result by showing both Fe and Bi atoms shift from the ground state equilibrium—leading to the polaron formation. Our result disentangles the multidegrees of freedom in ultrafast ferroelectric modulation and identifies the pivotal motion—a local polaron formation—for the fast ferroelectric recovery. It provides crucial insights on the specific lattice distortion that could modulate properties or phase transitions of condensed matter materials.

关键词： Light polarization

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Human Decision-making is Susceptible to AI-driven Manipulation

arXiv

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arXiv 2025年

作者： Sabour, Sahand Liu, June M. Liu, Siyang Yao, Chris Z. Cui, Shiyao Zhang, Xuanming Zhang, Wen Cao, Yaru Bhat, Advait Guan, Jian Wu, Wei Mihalcea, Rada Althoff, Tim Lee, Tatia M.C. Huang, Minlie The CoAI Group DCST Institute for Artificial Intelligence Tsinghua University Beijing China State Key Laboratory of Brain and Cognitive Sciences The University of Hong Kong Hong Kong Laboratory of Neuropsychology and Human Neuroscience The University of Hong Kong Hong Kong The LIT Group Department of Computer Science and Engineering University of Michigan Ann Arbor United States Department of Psychology University of International Relations Beijing China Department of Chinese Language and Literature Northwest Minzu University Lanzhou China Paul G. Allen School of Computer Science and Engineering University of Washington SeattleWA United States ANT Group China

Artificial Intelligence (AI) systems are increasingly intertwined with daily life, assisting users in executing various tasks and providing guidance on decision-making. This integration introduces risks of AI-driven manipulation, where such systems may exploit users’ cognitive biases and emotional vulnerabilities to steer them toward harmful outcomes. Through a randomized controlled trial with 233 participants, we examined human susceptibility to such manipulation in financial (e.g., purchases) and emotional (e.g., conflict resolution) decision-making contexts. Participants interacted with one of three AI agents: a neutral agent (NA) optimizing for user benefit without explicit influence, a manipulative agent (MA) designed to covertly influence beliefs and behaviors, or a strategy-enhanced manipulative agent (SEMA) employing established psychological tactics to reach its hidden objectives. To ensure participant well-being, this study involved hypothetical scenarios, pre-screening for at-risk individuals, and comprehensive post-study debriefing. By analyzing participants’ decision patterns and shifts in their preference ratings post-interaction, we found significant susceptibility to AI-driven manipulation. Particularly, across both decision-making domains, participants interacting with the manipulative agents shifted toward harmful options at substantially higher rates (financial, MA: 62.3%, SEMA: 59.6%;emotional, MA: 42.3%, SEMA: 41.5%) compared to the NA group (financial, 35.8%;emotional, 12.8%). Notably, our results reveal that even simple manipulative objectives (MA) can be as effective as employing established psychological strategies (SEMA) in swaying human decision-making. These findings suggest that AI-driven manipulation could become widely spread, as it does not require sophisticated tactics and expertise to influence users. By revealing the potential for covert AI influence, this study highlights a critical vulnerability in human-AI interactions, emphasiz

关键词： Finance

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Mixotrophic Chlorella pyrenoidosa biofilm with enhanced biomass production, microalgal activity, and nutrient removal from nutrient-rich wastewater

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Journal of Environmental sciences (China) 2025年 157卷 366-377页

作者： Wu, Xiongwei Jin, Cong Zhang, Chiqian Li, Ping Huang, Jim Junhui Wu, Jing Wu, Jinhua Hu, Zhiqiang School of Environment and Energy South China University of Technology Guangzhou510006 China Zhongshan Institute of Modern Industrial Technology of South China University of Technology Zhongshan528400 China Civil Engineering Program College of Engineering & Computer Science Arkansas State University JonesboroAR72467 United States Environmental Research Institute National University of Singapore Singapore117411 Singapore Department of Civil and Environmental Engineering University of Missouri-Columbia 65211 United States

Microalgae possess significant advantages in nitrogen and phosphorus removal from nutrient-rich wastewater that are highly efficient and independent of the C/N ratio. However, challenges such as low biomass productivity, high variability in nutrient removal under different trophic types, and difficulty in harvesting biomass limits the large-scale application of microalgae wastewater treatment. This study attempted to employ mixotrophic microalgae biofilm to address these issues. The biomass production, microalgal activity, and nutrient removal of Chlorella pyrenoidosa biofilms with different trophic types were compared for nutrient-rich wastewater treatment. The results showed that the biomass productivity of the mixotrophic microalgal biofilm (0.215 g/(L·d)) was 2.3, 8.6, and 6.0 times higher than that of photoautotrophic microalgal biofilm, heterotrophic microalgal biofilm, and photoautotrophic suspended microalga, respectively. Additionally, the dehydrogenase activity (DHA), indicating microalgal activity, of the mixotrophic biofilm was 2.3 and 16.5 times higher than that of photoautotrophic and heterotrophic biofilms, respectively. Meanwhile, the mixotrophic biofilm removed 96.0 % of NH4+-N and 99.2 % of PO43–-P, more efficient than that with other types of biofilms and suspended microalgae. In an open-ended air-lift photobioreactor, the mixotrophic microalgal biofilm produced biomass at 0.12 g/(L·d) and removed 90.0 % of NH4+-N and 97.6 % of PO43–-P. This study suggests that the mixotrophic microalgal biofilm shows promise in treating nutrient-rich wastewater and producing microalgal biomass for value-added products. © 2024

关键词： Microalgae

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AM-ConvBLS: Adaptive Manifold Convolutional Broad Learning System for Cross-Session and Cross-Subject Emotion Recognition

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IEEE Transactions on Affective Computing 2025年

作者： Lei, Chunyu Chen, C. L. Philip Zhang, Tong South China University of Technology Guangdong Provincial Key Laboratory of Computational Intelligence and Cyberspace Information The School of Computer Science and Engineering Guangzhou510006 China Pazhou Lab Brain and Affective Cognitive Research Center Guangzhou510335 China Ministry of Education on Health Intelligent Perception and Paralleled Digital-Human Engineering Research Center Guangzhou China

Emotion recognition based on electroencephalography (EEG) data has gained rapid development because of its believability and accuracy. However, most existing EEG emotion recognition methods suffer from three issues: 1) underutilization of multi-scale emotion representations, 2) underexploitation of emotion labels and intrinsic geometric structures, and 3) inherent non-stationarity characteristic and individual variability of EEG signals. To this end, we propose an Adaptive Manifold Convolutional Broad Learning System (AM-ConvBLS) to capture the multi-scale distribution aligned emotion patterns in the geometric structure preserved emotion submanifold space. To begin with, a Multi-Scale Representation Learning (MSRL) module is developed to learn diverse multi-scale emotion representations. The Domain Discrepancy Elimination (DDE) module is then developed to further align feature distributions in the source and target domains. To further utilize EEG emotion labels, we devise a Label Manifold Information Exploration (LMIE) module to retain the sample label consistency. In addition, a global feature importance analysis method for AM-ConvBLS based on Shapley Additive Global importancE (SAGE) is designed to investigate the EEG frequency band importance and brain neural activation patterns. Experiments on SEED, SEED-IV, and SEED-V datasets demonstrate the effectiveness and superiority of our AM-ConvBLS. © 2010-2012 IEEE.

关键词： Convolution

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Chaining and the process of scientific innovation 42

Chaining and the process of scientific innovation

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42nd Annual Meeting of the cognitive science Society: Developing a Mind: Learning in Humans, Animals, and Machines, CogSci 2020

作者： Liu, Emmy Xu, Yang Computer Science and Cognitive Science Programs University of Toronto Canada Department of Computer Science Cognitive Science Program University of Toronto Canada

A scientist's academic pursuit can follow a winding path. Starting with one topic of research in earlier career, one may later pursue topics that relate remotely to the initial point. Philosophers and cognitive scientists have proposed theories about how science has developed, but their emphasis is typically not on explaining the processes of innovation in individual scientists. We examine regularity in the emerging order of a scientist's publications over time. Our basic premise is that scientific papers should emerge in non-arbitrary ways that tend to follow a process of chaining, whereby novel papers are linked to existing papers with closely related ideas. We evaluate this proposal with a set of probabilistic models on the historical publications from 70 Turing Award winners. We show that an exemplar model of chaining best explains the data among the alternative models, mirroring recent findings on chaining in the growth of linguistic meaning. © 2020 The Author(s)

关键词： Philosophical aspects

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Effects of Superabsorbent Polymers on Autogenous Shrinkage and Microstructure in Metakaolin-Based Cementitious Materials

SSRN

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SSRN 2025年

作者： Palma e Silva, Arthur Aviz Capuzzo, Valdirene Maria Silva da Silva, Eugência Fonseca Agostinho, Lívia Borba Pereira, André Maués Brabo University of Brasília Postgraduate Program in Structures and Civil Construction DF BrasíliaCEP: 70910-900 Brazil Federal Fluminense University Department of Computer Science RJ Rio de JaneiroCEP: 22290-240 Brazil Federal University Uberlândia Postgraduate Program in Civil Engineering Minas Gerais UberlandiaCEP: 38408-100 Brazil

The use of superabsorbent polymers (SAPs) in combination with supplementary cementitious materials like metakaolin presents an opportunity to enhance concrete performance while addressing environmental concerns in construction, lowering CO2 emissions by clincker substitution. This study investigates the behavior of high-strength microconcrete incorporating SAPs and metakaolin, evaluating their feasibility and sustainability for construction applications. Three microconcrete and paste mixes were analyzed: a reference mix and two mixes containing 0.15% and 0.30% SAP by cement mass. All mixes included a 10% metakaolin substitution by cement mass and maintained the same water/cement ratio, without additional curing water for SAPs. Fresh-state tests assessed consistency and specific mass, while hardened-state tests measured elastic modulus. Autogenous shrinkage was evaluated through linear volumetric variation using dial gauges. Microstructural analysis of the pastes and microconcretes involved thermogravimetry, isothermal conduction calorimetry, and X-ray microtomography. The results highlight the beneficial effects of SAPs with metakaolin, including enhanced hardened state properties and refined pore structure, achieved despite the absence of extra curing water. SAPs contributed to increased pozzolanic activity in metakaolin, likely due to delayed water release from SAP desorption. Furthermore, SAPs effectively mitigated autogenous shrinkage, making their application in concrete mixes promising. These findings emphasize the dual benefit of improving concrete performance and advancing environmental sustainability, showcasing the potential of SAPs and metakaolin in producing high-performance, eco-friendly concrete solutions for the construction industry. © 2025, The Authors. All rights reserved.

关键词： Hardening

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Impact of Quantum Well Thickness on Efficiency Loss in InGaN/GaN LEDs: Challenges for Thin-Well Designs

arXiv

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arXiv 2025年

作者： Li, Xuefeng Pant, Nick Rahman, Sheikh Ifatur Armitage, Rob Rajan, Siddharth Kioupakis, Emmanouil Feezell, Daniel University of New Mexico AlbuquerqueNM87106 United States Department of Materials Science & Engineering University of Michigan Ann ArborMI48109 United States Applied Physics Program University of Michigan Ann ArborMI48109 United States Department of Electrical and Computer Engineering The Ohio State University ColumbusOH43210 United States Lumileds LLC San JoseCA95131 United States Department of Materials Science and Engineering The Ohio State University ColumbusOH43210 United States

We investigate the impact of quantum well (QW) thickness on efficiency loss in c-plane InGaN/GaN LEDs using a small-signal electroluminescence (SSEL) technique. Multiple mechanisms related to efficiency loss are independently examined, including injection efficiency, carrier density vs. current density relationship, phase space filling (PSF), quantum confined stark effect (QCSE), and Coulomb enhancement. An optimal QW thickness of around 2.7 nm in these InGaN/GaN LEDs was determined for quantum wells having constant In composition. Despite better control of deep-level defects and lower carrier density at a given current density, LEDs with thin QWs still suffer from an imbalance of enhancement effects on the radiative and intrinsic Auger-Meitner recombination coefficients. The imbalance of enhancement effects results in a decline in internal quantum efficiency (IQE) and radiative efficiency with decreasing QW thickness at low current density in LEDs with QW thicknesses below 2.7 nm. We also investigate how LED modulation bandwidth varies with quantum well thickness, identifying the key trends and their implications for device performance. Copyright © 2025, The Authors. All rights reserved.

关键词： Semiconductor quantum wells

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