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Battery manufacturing knowledge infrastructure requirements for multicriteria optimization based decision support in design of simulation 1

Battery manufacturing knowledge infrastructure requirements ...

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1st International Workshop on Semantic Materials Science: Harnessing the Power of Semantic Web Technologies in Materials Science, SeMatS 2024

作者： Horsch, Martin Thomas Romanov, Dmytro Valseth, Eirik Belouettar, Salim López, Luis Eduardo Córdova Glutting, Johanna Janssen, Mathijs A. Klein, Peter Linhart, Andreas Seaton, Michael A. Sødahl, Elin D. Vizcaino, Noel Werth, Stephan Stephan, Simon Todorov, Ilian T. Chiacchiera, Silvia Al Machot, Fadi Norwegian University of Life Sciences Faculty of Science and Technology Postboks 5003 Ås1432 Norway UK Research and Innovation STFC Daresbury Laboratory Computational Chemistry Group DaresburyWA4 4AD United Kingdom Simula Research Laboratory AS Kristian Augusts gate 23 Oslo0164 Norway Luxembourg Institute of Science and Technology Avenue des Hauts-Fourneaux 5 Esch-sur-Alzette4362 Luxembourg Kaiserslautern University of Applied Sciences Faculty of Applied Engineering Sciences Kaiserslautern67659 Germany Fraunhofer Institute for Industrial Mathematics Fraunhoferplatz 1 Kaiserslautern67663 Germany VANEVO GmbH Johann-Hinrich-Engelbart-Weg 2 Oldenburg26131 Germany RPTU Kaiserslautern Department of Mechanical and Process Engineering Postfach 3049 Kaiserslautern67653 Germany

This position paper reports on the requirements analysis within the project Battery Cell Assembly Twin (BatCAT), which develops a digital twin for battery manufacturing. The focus is on the aspects of this work that are at the intersection between semantic web technology and materials science and engineering, specifically, the co-design of the architecture of the semantic interoperability layer and the decision support system (DSS). First, visions and ideas are provided on how the architecture will look, and what technology and previous work it will be based on. Key elements to this include, on the side of the semantic technology, the Meta Object Facility (MOF) with the OntoCommons ecosystem as a meta-metamodel (MOF M3 level), a system of ontologies with OWL EL or RL expressivity as a metamodel (MOF M2 level), and a MOF M1-level model based on OO-LD. On the side of the DSS, answer set programming will be combined with multicriteria optimization (MCO), such that MCO can be applied to model parameterization and design of simulation to make best use of computational resources and data. © 2024 CEUR-WS. All rights reserved.

关键词： Decision support systems

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Dynamic mode decomposition of nonequilibrium electron-phonon dynamics: accelerating the first-principles real-time Boltzmann equation

arXiv

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arXiv 2023年

作者： Maliyov, Ivan Yin, Jia Yao, Jia Yang, Chao Bernardi, Marco Department of Applied Physics and Materials Science California Institute of Technology PasadenaCA91125 United States Applied Mathematics and Computational Research Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Department of Physics California Institute of Technology PasadenaCA91125 United States

Nonequilibrium dynamics governed by electron-phonon (e-ph) interactions plays a key role in electronic devices and spectroscopies and is central to understanding electronic excitations in materials. The real-time Boltzmann transport equation (rt-BTE) with collision processes computed from first principles can describe the coupled dynamics of electrons and atomic vibrations (phonons). Yet, a bottleneck of these simulations is the calculation of e-ph scattering integrals on dense momentum grids at each time step. Here we show a data-driven approach based on dynamic mode decomposition (DMD) that can accelerate the time propagation of the rt-BTE and identify dominant electronic processes. We apply this approach to two case studies, high-field charge transport and ultrafast excited electron relaxation. In both cases, simulating only a short time window of ∼10% of the dynamics suffices to predict the dynamics from initial excitation to steady state using DMD extrapolation. Analysis of the momentum-space modes extracted from DMD sheds light on the microscopic mechanisms governing electron relaxation to steady state or equilibrium. The combination of accuracy and efficiency makes our DMD-based method a valuable tool for investigating ultrafast dynamics in a wide range of materials. Copyright © 2023, The Authors. All rights reserved.

关键词： Dynamic mode decomposition

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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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Quantized tensor networks for solving the Vlasov-Maxwell equations

arXiv

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arXiv 2023年

作者： Ye, Erika Loureiro, Nuno F. Applied Mathematics and Computational Research Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Plasma Science and Fusion Center Massachusetts Institute of Technology CambridgeMA02139 United States

The Vlasov-Maxwell equations provide an ab-initio description of collisionless plasmas, but solving them is often impractical because of the wide range of spatial and temporal scales that must be resolved and the high dimensionality of the problem. In this work, we present a quantum-inspired semi-implicit Vlasov-Maxwell solver that utilizes the quantized tensor network (QTN) framework. With this QTN solver, the cost of grid-based numerical simulation of size N is reduced from O(N) to O(poly(D)), where D is the "rank" or "bond dimension" of the QTN and is typically set to be much smaller than N. We find that for the five-dimensional test problems considered here, a modest D = 64 appears to be sufficient for capturing the expected physics despite the simulations using a total of N = 236 grid points, which would require D = 218 for full-rank calculations. Additionally, we observe that a QTN time evolution scheme based on the Dirac-Frenkel variational principle allows one to use somewhat larger time steps than prescribed by the Courant-Friedrichs-Lewy (CFL) constraint. As such, this work demonstrates that the QTN format is a promising means of approximately solving the Vlasov-Maxwell equations with significantly reduced cost. © 2023, CC BY.

关键词： Tensors

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No treeline shift despite climate change over the last 70 years

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Forest Ecosystems 2022年第1期9卷 13-22页

作者： Mirela Beloiu Dimitris Poursanidis Antonis Tsakirakis Nektarios Chrysoulakis Samuel Hoffmann Petros Lymberakis Antonis Barnias David Kienle Carl Beierkuhnlein Department of Biogeography University of BayreuthUniversitatsstraaße 3095447BayreuthGermany Remote Sensing Lab Institute of Applied and Computational MathematicsFoundation for Research and Technology Hellas100 N.Plastira Str.Vassilika VoutonHeraklion70013Greece Samaria National Park Management BodyOld National Road Chanion-KissamouAgioi ApostoloiChaniaCreteGreece Natural History Museum of Crete University of CreteKnossou Av.71409IrakleioCreteGreece GIB Department of Geography University of Bayreuth95447BayreuthGermany BayCEER Bayreuth Center of Ecology and Environmental Research University of Bayreuth95448BayreuthGermany

Background:The recent rise in temperature and shifting precipitation regimes threaten ecosystems around the globe to different *** are expected to respond to climate warming by shifting to higher elevations,but it is unclear whether they can track temperature ***,we integrated high-resolution aerial imagery with local climatic and topographic characteristics to study the treeline dynamic from 1945 to 2015 on the semiarid Mediterranean island of Crete,***:During the study period,the mean annual temperature at the treeline increased by 0.81℃,while the average precipitation decreased by 170 *** treeline is characterized by a diffuse form,with trees growing on steep limestone slopes(>50°)and shallow ***,the treeline elevation decreases with increasing distance from the coast and with aspect(south>north).Yet,we found no shift in the treeline over the past 70 years,despite an increase in temperature in all four study ***,the treeline elevation correlated strongly with topographic exposure to wind(R^(2)=0.74,p<0.001).Therefore,the temporal lag in treeline response to warming could be explained by a combination of topographic and microclimatic factors,such as the absence of a shelter effect and a decrease in ***:Although there was no treeline shift over the last 70 years,climate change has already started shifting the treeline altitudinal ***,the lack of climate-mediated migration at the treeline should raise concerns about the threats posed by warming,such as drought damages,and wildfire,especially in the Mediterranean ***,conservation management should discuss options and needs to support adaptive management.

关键词： Aerial imagery Protected area Continental island Mediterranean region High mountains Temperature Precipitation Climate change Forest dynamics

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Transition energies and oscillator strengths for the intrashell and intershell transitions of the C-like ions in a thermodynamic equilibrium plasma environment

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Physical Review E 2022年第1期105卷 015206-015206页

作者： Chensheng Wu Yong Wu Jun Yan T. N. Chang Xiang Gao Institute for Applied Physics and Computational Mathematics Beijing 100088 China Beijing Computational Science Research Center Beijing 100193 China Department of Physics University of Southern California Los Angeles California 90089-0484 USA Institute for Theoretical Physics Vienna University of Technology A-1040 Vienna Austria

We present a theoretical study of the transition energies ω and the oscillator strengths gf for the C-like ions (with Z from 14–36) subject to plasma environment for atomic transitions, which meet the spatial and temporal criteria of the Debye-Hückel (DH) approximation. Two strong dipole-allowed transitions, viz., the intrashell transition 2s2p33D1→2s22p23P0, and the intershell transition 2s22p3d3D1→2s22p23P0 are investigated in detail. We found that both ω and gf increase for the intrashell transition under the Debye-Hückel screening potential VDH in terms of the Debye length D, which is linked to the ratio between the plasma density Ne and its temperature kT. In contrast, both ω and gf decrease for the intershell transition. Our theoretically estimated data have led to a general scaling feature for the change in ω of both intershell and intrashell transitions for ions with different nuclear charge Z. A similar general feature for the change in gf is also found for the intrashell transition. However, due to the change of the electron correlations between electrons in different shells with respect to the relativistic spin-orbit interaction as Z varies, the variation of gf subject to the surrounding plasma is more complicated for the intershell transition. The results presented in this work may facilitate the plasma diagnostic to determine the plasma temperature and density for the astrophysical objects and the controlled fusion facilities.

关键词： Atomic & molecular processes in external fields Atomic & molecular structure Plasma-particle interactions

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Parity effects in Rydberg-state excitation in intense laser fields

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Photonics research 2024年第12期12卷 3033-3039页

作者： YANG LIU XIAOPENG YI QI CHEN TIAN SUN HANG LV SHILIN HU WILHELM BECKER HAIFENG XU JING CHEN Institute of Atomic and Molecular Physics Jilin UniversityChangchun 130012China Institute of Applied Physics and Computational Mathematics Beijing 100088China Research Center for Advanced Optics and Photoelectronics Department of PhysicsCollege of ScienceShantou UniversityShantou 515063China Key Laboratory of Intelligent Manufacturing Technology of MOE Shantou UniversityShantou 515063China Max-Born-Institut 12489 BerlinGermany Hefei National Laboratory Department of Modern PhysicsUniversity of Science and Technology of ChinaHefei 230026China Shenzhen Key Laboratory of Ultraintense Laser and Advanced Material Technology Center for Advanced Material Diagnostic Technologyand College of Engineering PhysicsShenzhen Technology UniversityShenzhen 518118China

Conservation of parity plays a fundamental role in our understanding of various quantum ***,it is difficult to observe in atomic and molecular processes induced by a strong laser field due to their multiphoton character and the large number of states *** we report an effect of parity in strong-field Rydberg-state excitation(RSE)by comparing the RSE probabilities of the N_(2) molecule and its companion atom Ar,which has a similar ionization potential but opposite parity of its ground ***,we observe an oscillatory structure as a function of intensity with a period of about 50 TW∕cm^(2) in the ratio between the RSE yields of the two species,which can be reproduced by simulations using the time-dependent Schrödinger equation(TDSE).We analyze a quantum-mechanical model,which allows for interference of electrons captured in different spatial regions of the Rydberg-state wave *** the intensity-dependent RSE yield,it results in peaks with alternating heights with a spacing of 25 TW∕cm^(2) and at the same intensity for both ***,due to the opposite parities of their ground states,pronounced RSE peaks in Ar correspond to less pronounced peaks in N_(2) and vice versa,which leads to the period of 50 TW∕cm^(2) in their *** work reveals a novel parity-related interference effect in the coherent-capture picture of the RSE process in intense laser fields.

关键词： function parity Rydberg

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MRCI+Q calculations on electronic structure and spectroscopy of low-lying electronic states of silicon monobromide including spin-orbit coupling effect

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Journal of Quantitative Spectroscopy and Radiative Transfer 2024年 329卷

作者： Li, Rui Gu, Xinyu Lin, Xiaohe Wu, Yong Department of Physics College of Science Qiqihar University Qiqihar161006 China College of Teacher Education Qiqihar University Qiqihar161006 China Faculty of Foundation Space Engineering University Beijing 101416 China National Key Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics P. O. Box 8009 Beijing 100088 China HEDPS Center for Applied Physics and Technology Peking University Beijing 100084 China School of Physics and Information Technology Shaanxi Normal University Xi'an710119 China

The electronic structures of silicon monobromide (SiBr) correlating with the lowest three dissociation channels are studied using high-level configuration interaction method. The spin-orbit coupling (SOC) effect and core-valence (CV) correlations effect are taken into account to improve the accuracy of electronic structures. Based on the calculated electronic structures of the lowest three dissociation channels of SiBr, the spectroscopic constants of quasibound and bound electronic states are fitted, which are coincided with the results of experiment. The dipole moment curves (DMs) of the lowest three dissociation channels of SiBr are obtained, and the abrupt change of DMs nearby the avoided crossing point are explained by the variation of electronic configurations of the corresponding states. With the help of the calculated SOC matrix elements, the predissociation channels of the low-lying vibrational states of 2Δ(Ⅱ) and 2Π(Ⅲ) sates are analyzed. The complicated interaction between crossing states is investigated. The ν'≥0 vibrational states of 2Δ(Ⅱ) and ν′≥2 vibrational states of 2Π(Ⅲ) would predissociate rapidly through predissociation channels of 2Δ(Ⅱ)-2Π(Ⅱ) and 2Π(Ⅲ)-2Σ+(Ⅱ). Finally, the transition properties of A2Σ+-X2Π, 2∆(Ⅱ)-X2Π, 2Σ+(Ⅱ)-X2Π, 2Π(Ⅲ)-X2Π, 1/2(Ⅱ)-X2Π1/2, 1/2(Ⅲ)-X2Π1/2 and 3/2(Ⅱ)-X2Π1/2 transitions are investigated, and radiative lifetime of bound states are evaluated. © 2024 Elsevier Ltd

关键词： Spin orbit coupling

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Compressive Instabilities Enable Cell-Induced Extreme Densification Patterns in the Fibrous Extracellular Matrix: Discrete Model Predictions

arXiv

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arXiv 2022年

作者： Kalaitzidou, Chrysovalantou Grekas, Georgios Zilian, Andreas Makridakis, Charalambos Rosakis, Phoebus Department of Engineering Faculty of Science Technology and Medicine University of Luxembourg Luxembourg Aerospace Engineering and Mechanics University of Minnesota MinneapolisMN United States Institute of Applied and Computational Mathematics Foundation for Research and Technology-Hellas Heraklion Greece Department of Mathematics and Applied Mathematics University of Crete Heraklion Greece Department of Mathematics MPS University of Sussex Brighton United Kingdom

Through modelling and simulations we show that material instabilities play a dominant role in the mechanical behavior of the fibrous collagen Extracellular Matrix (ECM), as observed when the ECM is deformed by contractile biological cells. We compare two families of fiber network models, Family 1 with stable and Family 2 with unstable force-stretch response of individual fibers in compression. The latter is a characteristic of post-buckling of beams with hierarchical structure. Our simulations reveal different compression instabilities at play in each family, namely, fiber collapse (buckling) in Family 2 and fiber element collapse (snap-through) in Family 1. These result in highly localized densification zones consisting of strongly aligned fibers emanating from individual contractile cells or joining neighbouring cells, as observed in experiments. Despite substantial differences in the response of the two families, our work underscores the importance of buckling/compression instabilities in the behavior of fibrous biological tissues, with implications in cancer invasion and metastasis. Copyright © 2022, The Authors. All rights reserved.

关键词： Buckling

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The ESPRIT algorithm under high noise: Optimal error scaling and noisy super-resolution

arXiv

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arXiv 2024年

作者： Ding, Zhiyan Epperly, Ethan N. Lin, Lin Zhang, Ruizhe Department of Mathematics University of California Berkeley United States Department of Computing and Mathematical Sciences California Institute of Technology PasadenaCA United States Applied Mathematics and Computational Research Division Lawrence Berkeley National Laboratory United States Challenge Institute for Quantum Computation University of California Berkeley United States Simons Institute for the Theory of Computing United States

Subspace-based signal processing techniques, such as the Estimation of Signal Parameters via Rotational Invariant Techniques (ESPRIT) algorithm, are popular methods for spectral estimation. These algorithms can achieve the so-called super-resolution scaling under low noise conditions, surpassing the well-known Nyquist limit. However, the performance of these algorithms under high-noise conditions is not as well understood. Existing state-of-the-art analysis indicates that ESPRIT and related algorithms can be resilient even for signals where each observation is corrupted by statistically independent, mean-zero noise of size O(1), but these analyses only show that the error ∊ decays at a slow rate ∊ = O͂(n−1/2) with respect to the cutoff frequency n (i.e., the maximum frequency of the measurements). In this work, we prove that under certain assumptions, the ESPRIT algorithm can attain a significantly improved error scaling ∊ = O͂(n−3/2), exhibiting noisy super-resolution scaling beyond the Nyquist limit ∊ = O(n−1) given by the Nyquist-–Shannon sampling theorem. We further establish a theoretical lower bound and show that this scaling is optimal. Our analysis introduces novel matrix perturbation results, which could be of independent interest. © 2024, CC BY.

关键词： Cutoff frequency

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