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arXiv 2025年

作者： Hur, Matthew Bartol, Thomas Rangamani, Padmini Sejnowski, Terrence Mjolsness, Eric Program in Mathematical Computational and Systems Biology Univeristy of California Irvine IrvineCA United States Computational Neurobiology Laboratory Salk Institute for Biological Studies La Jolla CA United States Departments of Pharmacology and Mechanical and Aerospace Engineering University of California San Diego La Jolla CA United States Deparment of Neurobiology University of California San Diego La Jolla CA United States Departments of Computer Science and Mathematics Univeristy of California Irvine IrvineCA United States

There is a morphodynamic component to synaptic learning by which changes in dendritic (postsynaptic) spine head size are associated with the strengthening or weakening of the synaptic connection between two neurons, in response to the temporal correlation of local presynaptic and postsynaptic signals. These morphological factors are in turn sculpted by the dynamics of the actin cytoskeleton. In this paper, we use Dynamical Graph Grammars (DGGs) implemented within a computer algebra system to model how networks of actin filaments can dynamically grow or shrink, reshaping the spine head. Dynamical Graph Grammars (DGGs) provide a well-defined way to accommodate dynamically changing system structure such as active cytoskeleton represented using dynamic graphs, within nonequilibrium statistical physics under the master equation. We show that DGGs can also incorporate biophysical forces between graph-connected objects at a finer time scale, with specialized DGG kinetic rules obeying biophysical constraints of Galilean invariance, conservation of momentum, and dissipation of conserved global energy. We use graph-local energy functions for cytoskeleton networks interacting with membranes, and derive DGG rules from the specialization of dissipative stochastic dynamics - separated into dissipative and thermal noise rule types - to a mutually exclusive and exhaustive collection of graph-local neighborhood types for the rule left hand sides. The dissipative rules comprise a stochastic version of gradient descent dynamics. The thermal noise rules use a Gaussian approximation of each position coordinate to sample jitter-like displacements. For the spine head model we designed and implemented DGG grammar mathematical sub-models including actin network growth, non-equilibrium statistical mechanics, and filament-membrane mechanical interaction to regulate the re-writing of graph objects. We simulate emergent biophysics of simplified networks of actin polymers and their interactions

关键词： Stochastic models

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CPW-fed ultra-wideband dual-sense circularly polarized slot antenna

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Progress In Electromagnetics Research C 2019年 94卷 219-231页

作者： Birwal, Amit Singh, Sanjeev Kanaujia, Binod Kumar Kumar, Sachin Department of Electronic Science University of Delhi South Campus New Delhi110022 India Institute of Informatics and Communication University of Delhi South Campus New Delhi110022 India School of Computational and Integrative Sciences Jawaharlal Nehru University New Delhi110067 India School of Electronics Engineering Kyungpook National University Daegu41566 Korea Republic of

—The paper presents a new coplanar waveguide (CPW)-fed ultra-wideband (UWB) dual circularly polarized (CP) slot antenna. For realizing UWB, a wide slot is introduced in the ground plane of the proposed antenna. The circular polarization is achieved by introducing a semi-circular stub in the square ground plane. The antenna contains two symmetrical CPW-fed ports at left and right edges to generate dual circular polarization. The evolution steps of the proposed CP antenna are presented, and antenna parameters are optimized to obtain the desired level of isolation, return loss, and axial ratio bandwidth (ARBW). The measured impedance bandwidth (S11 ≤−10 dB) of the antenna is 13.5 GHz (2.5–16 GHz);3-dB ARBW is 75.23% (2.67–5.89 GHz);and isolation greater than 17 dB is obtained in the CP band. The designed dual feed CP antenna has low profile, light weight, compact size, and could be suitable for polarization diversity applications for reducing the effect of multipath fading. © 2019, Electromagnetics Academy. All rights reserved.

关键词： Slot antennas

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Democratising Knowledge Representation with BioCypher

arXiv

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arXiv 2022年

作者： Lobentanzer, Sebastian Aloy, Patrick Baumbach, Jan Bohar, Balazs Charoentong, Pornpimol Danhauser, Katharina Doğan, Tunca Dreo, Johann Dunham, Ian Fernandez-Torras, Adrià Gyori, Benjamin M. Hartung, Michael Hoyt, Charles Tapley Klein, Christoph Korcsmaros, Tamas Maier, Andreas Mann, Matthias Ochoa, David Pareja-Lorente, Elena Popp, Ferdinand Preusse, Martin Probul, Niklas Schwikowski, Benno Sen, Bünyamin Strauss, Maximilian T. Turei, Denes Ulusoy, Erva Heidrun Wodke, Judith Andrea Saez-Rodriguez, Julio Heidelberg University Faculty of Medicine Heidelberg University Hospital Institute for Computational Biomedicine Bioquant Heidelberg Germany The Barcelona Institute of Science and Technology Catalonia Barcelona Spain Catalonia Barcelona Spain Institute for Computational Systems Biology University of Hamburg Germany Earlham Institute Norwich United Kingdom Biological Research Centre Szeged Hungary Heidelberg University Im Neuenheimer Feld 267 Heidelberg69120 Germany Im Neuenheimer Feld 460 Heidelberg69120 Germany Department of Pediatrics Dr. von Hauner Children’s Hospital University Hospital LMU Munich Germany Biological Data Science Lab Department of Computer Engineering Hacettepe University Ankara Turkey Department of Bioinformatics Graduate School of Health Sciences Hacettepe University Ankara Turkey Computational Systems Biomedicine Lab Department of Computational Biology Institut Pasteur Université Paris Cité Paris France Bioinformatics and Biostatistics Hub Institut Pasteur Université Paris Cité Paris France Wellcome Genome Campus Cambridgeshire HinxtonCB10 1SD United Kingdom Open Targets Wellcome Genome Campus Cambridgeshire HinxtonCB10 1SD United Kingdom Laboratory of Systems Pharmacology Harvard Medical School Boston United States Imperial College London London United Kingdom Quadram Institute Bioscience Norwich United Kingdom Proteomics Program Novo Nordisk Foundation Centre for Protein Research University of Copenhagen Copenhagen Denmark Department of Proteomics and Signal Transduction Max Planck Institute of Biochemistry Martinsried Germany Im Neuenheimer Feld 460 Heidelberg69120 Germany Neuherberg Germany Medical Informatics Laboratory University Medicine Greifswald Germany

Standardising the representation of biomedical knowledge among all researchers is an insurmountable task, hindering the effectiveness of many computational methods. To facilitate harmonisation and interoperability despite this fundamental challenge, we propose to standardise the framework of knowledge graph creation instead. We implement this standardisation in BioCypher, a FAIR (findable, accessible, interoperable, reusable) framework to transparently build biomedical knowledge graphs while preserving provenances of the source data. Mapping the knowledge onto biomedical ontologies helps to balance the needs for harmonisation, human and machine readability, and ease of use and accessibility to nonspecialist researchers. We demonstrate the usefulness of this framework on a variety of use cases, from maintenance of task-specific knowledge stores, to interoperability between biomedical domains, to on-demand building of task-specific knowledge graphs for federated learning. BioCypher (https://***) frees up valuable developer time;we encourage further development and usage by the community. © 2022, CC BY-NC-ND.

关键词： Ontology

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Consciousness in Artificial Intelligence: Insights from the science of Consciousness

arXiv

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arXiv 2023年

作者： Butlin, Patrick Long, Robert Elmoznino, Eric Bengio, Yoshua Birch, Jonathan Constant, Axel Deane, George Fleming, Stephen M. Frith, Chris Ji, Xu Kanai, Ryota Klein, Colin Lindsay, Grace Michel, Matthias Mudrik, Liad Peters, Megan A.K. Schwitzgebel, Eric Simon, Jonathan VanRullen, Rufin Future of Humanity Institute University of Oxford United Kingdom Center for AI Safety United States University of Montreal MILA - Quebec AI Institute Canada Centre for Philosophy of Natural and Social Science London School of Economics and Political Science United Kingdom School of Engineering and Informatics The University of Sussex Centre de Recherche en Éthique University of Montreal United Kingdom Department of Philosophy University of Montreal Canada Department of Experimental Psychology Wellcome Centre for Human Neuroimaging University College London United Kingdom Wellcome Centre for Human Neuroimaging University College London Institute of Philosophy University of London United Kingdom Araya Inc. School of Philosophy The Australian National University Australia Department of Psychology Center for Data Science New York University United States Center for Mind Brain and Consciousness New York University United States School of Psychological Sciences and Sagol School of Neuroscience Tel-Aviv University CIFAR Program in Brain Mind and Consciousness Israel Department of Cognitive Sciences University of California Irvine and CIFAR Program in Brain Mind and Consciousness United States Department of Philosophy University of California Riverside United States Centre de Recherche Cerveau et Cognition CNRS Université de Toulouse France

Whether current or near-term AI systems could be conscious is a topic of scientific interest and increasing public concern. This report argues for, and exemplifies, a rigorous and empirically grounded approach to AI consciousness: assessing existing AI systems in detail, in light of our best-supported neuroscientific theories of consciousness. We survey several prominent scientific theories of consciousness, including recurrent processing theory, global workspace theory, higher-order theories, predictive processing, and attention schema theory. From these theories we derive"indicator properties" of consciousness, elucidated in computational terms that allow us to assess AI systems for these properties. We use these indicator properties to assess several recent AI systems, and we discuss how future systems might implement them. Our analysis suggests that no current AI systems are conscious, but also suggests that there are no obvious technical barriers to building AI systems which satisfy these indicators.1 © 2023, CC BY-NC-SA.

关键词： Neurophysiology

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Pruning neural networks without any data by iteratively conserving synaptic flow 20

Pruning neural networks without any data by iteratively cons...

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Proceedings of the 34th International Conference on Neural Information Processing Systems

作者： Hidenori Tanaka Daniel Kunin Daniel L. K. Yamins Surya Ganguli Physics & Informatics Laboratories NTT Research Inc. Department of Applied Physics Stanford University Institute for Computational and Mathematical Engineering Stanford University Department of Psychology Department of Computer Science Stanford University Department of Applied Physics Stanford University

ISBN: (纸本)9781713829546

Pruning the parameters of deep neural networks has generated intense interest due to potential savings in time, memory and energy both during training and at test time. Recent works have identified, through an expensive sequence of training and pruning cycles, the existence of winning lottery tickets or sparse trainable subnetworks at initialization. This raises a foundational question: can we identify highly sparse trainable subnetworks at initialization, without ever training, or indeed without ever looking at the data? We provide an affirmative answer to this question through theory driven algorithm design. We first mathematically formulate and experimentally verify a conservation law that explains why existing gradient-based pruning algorithms at initialization suffer from layer-collapse, the premature pruning of an entire layer rendering a network untrainable. This theory also elucidates how layer-collapse can be entirely avoided, motivating a novel pruning algorithm Iterative Synaptic Flow Pruning (SynFlow). This algorithm can be interpreted as preserving the total flow of synaptic strengths through the network at initialization subject to a sparsity constraint. Notably, this algorithm makes no reference to the training data and consistently competes with or outperforms existing state-of-the-art pruning algorithms at initialization over a range of models (VGG and ResNet), datasets (CIFAR-10/100 and Tiny ImageNet), and sparsity constraints (up to 99.99 percent). Thus our data-agnostic pruning algorithm challenges the existing paradigm that, at initialization, data must be used to quantify which synapses are important.

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The need to implement FAIR principles in biomolecular simulations

arXiv

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arXiv 2024年

作者： Amaro, R. Åqvist, J. Bahar, I. Battistini, F. Bellaiche, A. Beltran, D. Biggin, P.C. Bonomi, M. Bowman, G.R. Bryce, R. Bussi, G. Carloni, P. Case, D. Cavalli, A. Chang, C.A. Cheatham, T.E. Cheung, M.S. Chipot, C. Chong, L.T. Choudhary, P. Cisneros, G.A. Clementi, C. Collepardo-Guevara, R. Coveney, P. Covino, R. Crawford, T.D. Dal Peraro, M. de Groot, B. Delemotte, L. De Vivo, M. Essex, J. Fraternali, F. Gao, J. Gelpí, J.L. Gervasio, F.L. Gonzalez-Nilo, F.D. Grubmüller, H. Guenza, M.G. Guzman, H.V. Harris, S. Head-Gordon, T. Hernandez, R. Hospital, A. Huang, N. Huang, X. Hummer, G. Iglesias-Fernández, J. Jensen, J.H. Jha, S. Jiao, W. Jorgensen, W.L. Kamerlin, S.C.L. Khalid, S. Laughton, C. Levitt, M. Limongelli, V. Lindahl, E. Lindorff-Larsen, K. Loverde, S. Lundborg, M. Luo, Y.L. Luque, F.J. Lynch, C.I. MacKerell, A. Magistrato, A. Marrink, S.J. Martin, H. McCammon, J.A. Merz, K. Moliner, V. Mulholland, A. Murad, S. Naganathan, A.N. Nangia, S. Noe, F. Noy, A. Oláh, J. O'Mara, M. Ondrechen, M.J. Onuchic, J.N. Onufriev, A. Osuna, S. Palermo, G. Panchenko, A.R. Pantano, S. Parish, C. Parrinello, M. Perez, A. Perez-Acle, T. Perilla, J.R. Pettitt, B.M. Pietropaolo, A. Piquemal, J.-P. Poma, A. Praprotnik, M. Ramos, M.J. Ren, P. Reuter, N. Roitberg, A. Rosta, E. Rovira, C. Roux, B. Röthlisberger, U. Sanbonmatsu, K. Schlick, T. Shaytan, A.K. Simmerling, C. Smith, J.C. Sugita, Y. Świderek, K. Taiji, M. Tao, P. Tikhonova, I.G. Tirado-Rives, J. Tuñón, I. Van Der Kamp, M.W. Van der Spoel, D. Velankar, S. Voth, G.A. Wade, R. Warshel, A. Welborn, V.V. Wetmore, S. Wong, C.F. Yang, L.-W. Zacharias, M. Orozco, M. Department of Molecular Biology University of California San DiegoCA United States Department of Cell and Molecular Biology Uppsala University Uppsala Sweden Laufer Center for Physical and Quantitative Biology Renaissance School of Medicine Stony Brook University Stony BrookNY United States Department of Biochemistry and Cell Biology Renaissance School of Medicine Stony Brook University Stony BrookNY United States Barcelona Spain European Molecular Biology Laboratory European Bioinformatics Institute Hinxton United Kingdom Structural Bioinformatics and Computational Biochemistry Department of Biochemistry University of Oxford Oxford United Kingdom Institut Pasteur Université Paris Cité CNRS UMR 3528 Computational Structural Biology Unit Paris France Department of Biochemistry and Biophysics University of Pennsylvania PhiladelphiaPA United States Division of Pharmacy and Optometry University of Manchester Manchester United Kingdom Scuola Internazionale Superiore di Studi Avanzati-SISSA Trieste Italy Computational Biomedicine Institute of Advanced Simulations IAS-5 Institute for Neuroscience and Medicine INM-9 Forschungszentrum Jülich GmbH Jülich Germany Department of Physics and Universitätsklinikum RWTH Aachen University Aachen Germany Department of Chemistry & Chemical Biology Rutgers University PiscatawayNJ United States Istituto Italiano di Tecnologia Drug Discovery and Development Bologna Italy Lausanne Switzerland Department of Chemistry University of California RiversideCA United States Department of Medicinal Chemistry College of Pharmacy University of Utah Salt Lake CityUT United States Department of Physics University of Washington SeattleWA United States Pacific Northwest National Laboratory RichlandWA United States LIA CNRS-UIUC UMR n°7019 Université de Lorraine Vandœuvre-lès-Nancy France Department of Physics University of Illinois at Urbana-Champaign UrbanaIL United States Department of Biochemistry and Molecular Biol

The communities that embraced data archiving efforts decades ago are now, in the era of data-driven biology, those gaining the most from the AI revolution. The structural biology community was a pioneer in this regard by establishing the Protein Data Bank (PDB) in 1971 and making data accessible using the FAIR (Findable, Accessible, Interoperable and Reusable) principles even before these were articulated [1, 2]. The genomics/bioinformatics community has followed the example, establishing many widely used databases [3, 4]. By contrast, molecular simulation has been anchored in usage paradigms dating back to the seventies, when molecular dynamics (MD) simulation was first applied to study biomacromolecules [5]. At that time, MD was used by theoretical physicists and chemists in "proof of concept" simulations. Still, fifty years later, MD has evolved into a cornerstone molecular biology technique that can provide accurate quantitative analysis and property prediction. MD is now employed by tens of thousands of researchers worldwide, accounting for roughly 15% of global supercomputer usage. Unfortunately, these rich and costly data are not systematically maintained, and when further analyses are required, simulations have to be rerun-an unacceptable situation from scientific, environmental and sustainability standpoints. In this letter, we argue for a collaborative endeavor to archive MD simulation data and describe ongoing efforts to establish cost-effective and sustainable data archiving strategies. © 2024, CC BY-NC-SA.

关键词： Biotic

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Nuclear Neural Networks: Emulating Late Burning Stages in Core Collapse Supernova Progenitors

arXiv

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arXiv 2025年

作者： Grichener, Aldana Renzo, Mathieu Kerzendorf, Wolfgang E. Farmer, Rob de Mink, Selma E. Bellinger, Earl Patrick Chan, Chi-Kwan Chen, Nutan Farag, Ebraheem Justham, Stephen Steward Steward Observatory Department of Astronomy University of Arizona 933 North Cherry Avenue TucsonAZ85721 United States Max Planck Institute for Astrophysics Karl-Schwarzschild-Str. 1 Garching85748 Germany Department of Physics Technion Haifa3200003 Israel Department of Computational Mathematics Science and Engineering Michigan State University East LansingMI48824 United States Department of Physics and Astronomy Michigan State University East LansingMI48824 United States Ludwig-Maximilians-Universitat Munchen Geschwister-Scholl-Platz 1 Munchen80539 Germany Department of Astronomy Yale University New HavenCT06511 United States Steward Observatory Department of Astronomy University of Arizona 933 North Cherry Avenue TucsonAZ85721 United States Data Science Institute University of Arizona 1230 N. Cherry Avenue TucsonAZ85721 United States Program in Applied Mathematics University of Arizona 617 North Santa Rita TucsonAZ85721 United States Machine Learning Research Lab Volkswagen AG Munich38440 Germany

One of the main challenges in modeling massive stars to the onset of core collapse is the computational bottleneck of nucleosynthesis during advanced burning stages. The number of isotopes formed requires solving a large set of fully-coupled stiff ordinary differential equations (ODEs), making the simulations computationally intensive and prone to numerical instability. To overcome this barrier, we design a nuclear neural network (NNN) framework with multiple hidden layers to emulate nucleosynthesis calculations and conduct a proof-of-concept to evaluate its performance. The NNN takes the temperature, density and composition of a burning region as input and predicts the resulting isotopic abundances along with the energy generation and loss rates. We generate training sets for initial conditions corresponding to oxygen core depletion and beyond using large nuclear reaction networks, and compare the predictions of the NNNs to results from a commonly used small net. We find that the NNNs improve the accuracy of the electron fraction by 280 − 660 % and the nuclear energy generation by 250 − 750 %, consistently outperforming the small network across all timesteps. They also achieve significantly better predictions of neutrino losses on relatively short timescales, with improvements ranging from 100 − 106 %. While further work is needed to enhance their accuracy and applicability to different stellar conditions, integrating NNN trained models into stellar evolution codes is promising for facilitating large-scale generation of core-collapse supernova (CCSN) progenitors with higher physical fidelity. © 2025, CC BY.

关键词： Nucleosynthesis

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Immunometabolic Pathways: Investigating Mediators of Major Depressive Disorder and Atherosclerotic Cardiovascular Disease Comorbidity

Biological Psychiatry Global Open Science

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Biological Psychiatry Global Open science 2025年第5期5卷

作者： Angela Koloi Nabila P.R. Siregar Rick Quax Antonis I. Sakellarios Femke Lamers Arja Rydin Kevin Dobretz Costas Papaloukas Dimitrios I. Fotiadis Jos A. Bosch Unit of Medical Technology and Intelligent Information Systems Department of Materials Science and Engineering University of Ioannina Ioannina Greece Department of Biological Applications and Technology University of Ioannina Ioannina Greece Department of Clinical Psychology University of Amsterdam Amsterdam the Netherlands Department of Medical Psychology Amsterdam University Medical Center Amsterdam the Netherlands Computational Science Laboratory Institute of Informatics University of Amsterdam Amsterdam the Netherlands Biomedical Engineering of the Department of Mechanical Engineering and Aeronautics University of Patras Patras Greece Department of Psychiatry Amsterdam University Medical Center VU Amsterdam Amsterdam the Netherlands Amsterdam Public Health Mental Health Program Amsterdam the Netherlands Cardiology Geneva University Hospitals Geneva Switzerland Department of Medicine University of Geneva Geneva Switzerland Biomedical Research Institute Foundation for Research and Technology - Hellas Ioannina Greece

Background Major depressive disorder (MDD) and cardiovascular diseases (CVDs) often co-occur whereby comorbidity results in poorer clinical outcomes, presumably due to shared immunometabolic pathways. Identifying shared biomarkers for MDD-CVD comorbidity may provide targets for prevention or treatment. Methods Using data from the NESDA (Netherlands Study of Depression and Anxiety) ( n = 2256, 66.3% female, mean age 41.86 ± 13.08 years at baseline), validated with the UK Biobank (UKB) data ( n = 35,668, 56.14% female, mean age 63.95 ± 7.74 years), this study aimed to identify 1) biomarkers, closely associated with current MDD, and 2) longitudinal pathways linking MDD and atherosclerotic CVD. Plasma metabolites (nuclear magnetic resonance) and inflammatory markers were used as exposures within a machine learning framework. Influential biomarkers were integrated into a temporal network analysis linking MDD to subsequent CVDs, exploring longitudinal pathways through causal discovery, validated by sensitivity analysis and centrality assessment. External validation included mediation and regression analysis adjusting for covariates. Results Network analysis identified stable direct paths from MDD to CVDs via tumor necrosis factor α (TNF-α), tyrosine, and fatty acids and indirect paths via acetate, high-density lipoprotein (HDL) diameter, interleukin 6, AGP, high-sensitivity C-reactive protein, and low-density lipoprotein triglycerides. Among these, acetate, tyrosine, AGP (α 1 -acid glycoprotein), and HDL diameter potentially mediated the MDD-CVD connection, given that these were identified as key nodes within the network. UKB validation confirmed HDL diameter (β = 0.004) and AGP (β = 0.003) as significant depression-CVD mediators (both p < .001), after adjusting for age, sex, deprivation index, alcohol consumption, smoking status, physical activity, and body mass index. Conclusions These analyses identified biomarkers shared in MDD and CVDs and may drive comorbid patholog

关键词： Biomarkers CVD Machine learning MDD Mediators

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Multiple symmetry-protected dirac nodal lines in a quasi-one-dimensional semimetal

arXiv

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arXiv 2021年

作者： Hao, Zhanyang Chen, Weizhao Wang, Yuan Li, Jiayu Ma, Xiao-Ming Hao, Yu-Jie Lu, Ruie Shen, Zecheng Jiang, Zhicheng Liu, Wanling Jiang, Qi Lei, Xiao Wang, Le Fu, Ying Zhou, Liang Huang, Lianglong Liu, Zhengtai Ye, Mao Shen, Dawei Mei, Jiawei He, Hongtao Liu, Cai Deng, Ke Liu, Chang Liu, Qihang Chen, Chaoyu Shenzhen518055 China State Key Laboratory of Functional Materials for Informatics Center for Excellence in Superconducting Electronics Shanghai Institute of Microsystem and Information Technology Chinese Academy of Sciences Shanghai200050 China Guangdong Provincial Key Laboratory for Computational Science and Material Design Southern University of Science and Technology Shenzhen518055 China Shenzhen Key Laboratory of for Advanced Quantum Functional Materials and Devices Southern University of Science and Technology Shenzhen518055 China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences Beijing100049 China Department of Physics Hong Kong University of Science and Technology Clear Water Bay Hong Kong Institute of Applied Physics and Materials Engineering University of Macau Avenida da Universidade Taipa 999078 China

Nodal-line semimetals (NLSMs) contains Dirac/Weyl type band-crossing nodes extending into shapes of line, loop and chain in the reciprocal space, leading to novel band topology and transport responses. Robust NLSMs against spin-orbit coupling typically occur in three-dimensional materials with more symmetry operations to protect the line nodes of band crossing, while the possibilities in lower-dimensional materials are rarely discussed. Here we demonstrate robust NLSM phase in a quasi-one-dimensional nonmagnetic semimetal TaNiTe5. Combining angle-resolved photoemission spectroscopy measurements and first-principles calculations, we reveal how reduced dimension can interact with nonsymmorphic symmetry and result into multiple Dirac-type nodal lines with four-fold degeneracy. Our findings suggest rich physics and application in (quasi-)one-dimensional topological materials and call for further investigation on the interplay between the quantum confinement and nontrivial band topology. © 2021, CC BY.

关键词： Topology

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Manifestations of metastable criticality in the long-range structure of model water glasses

arXiv

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arXiv 2021年

作者： Gartner, Thomas E. Torquato, Salvatore Car, Roberto Debenedetti, Pablo G. Department of Chemistry Princeton University PrincetonNJ United States Department of Physics Princeton University PrincetonNJ United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ United States Princeton Institute for the Science and Technology of Materials Princeton University PrincetonNJ United States Department of Chemical and Biological Engineering Princeton University PrincetonNJ United States

Much attention has been devoted to water’s metastable phase behavior, including polyamorphism (multiple amorphous solid phases), and the hypothesized liquid-liquid transition and associated critical point. However, the possible relationship between these phenomena remains incompletely understood. Using molecular dynamics simulations of the realistic TIP4P/2005 model, we found a striking signature of the liquid-liquid critical point in the structure of water glasses, manifested as a pronounced increase in long-range density fluctuations at pressures proximate to the critical pressure. By contrast, these signatures were absent in glasses of two model systems that lack a critical point. We also characterized the departure from equilibrium upon vitrification via the non-equilibrium index;water-like systems exhibited a strong pressure dependence in this metric, whereas simple liquids did not. These results reflect a surprising relationship between the metastable equilibrium phenomenon of liquid-liquid criticality and the non-equilibrium structure of glassy water, with implications for our understanding of water phase behavior and glass physics. Our calculations suggest a possible experimental route to probing the existence of the liquid-liquid transition in water and other fluids. © 2021, CC BY.

关键词： Criticality (nuclear fission)

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