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J.", "year": "2024", "url": "http://dx.doi.org/10.3847/1538-4357/ad6f9a", "author": [ "Juan Carlos del Valle","Pilar Redondo","Johannes Kästner","Germán Molpeceres" ], "authors": [ {"first" : "Juan Carlos", "last" : "del Valle"}, {"first" : "Pilar", "last" : "Redondo"}, {"first" : "Johannes", "last" : "Kästner"}, {"first" : "Germán", "last" : "Molpeceres"} ], "volume": "974","pages": "129", "doi" : "10.3847/1538-4357/ad6f9a", "bibtexKey": "val24" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2ac370fa7743902ae86e187835955a477/testusersimtech", "tags" : [ "EXC2075","PN3","PN3-4(II)","selected" ], "intraHash" : "ac370fa7743902ae86e187835955a477", "interHash" : "99f9d1de09f3d6401e8b8fcc1bccc0d9", "label" : "Redox−Acid/Base Phase Diagrams as an Entry to Computational Redox Chemistry", "user" : "testusersimtech", "description" : "", "date" : "2025-01-27 13:09:00", "changeDate" : "2025-01-27 13:09:00", "count" : 6, "pub-type": "article", "journal": "ChemElectroChem", "year": "2024", "url": "http://dx.doi.org/https://doi.org/10.1002/celc.202400301", "author": [ "Patrick M. Becker","Katja Heinze","Biprajit Sarkar","Johannes Kästner" ], "authors": [ {"first" : "Patrick M.", "last" : "Becker"}, {"first" : "Katja", "last" : "Heinze"}, {"first" : "Biprajit", "last" : "Sarkar"}, {"first" : "Johannes", "last" : "Kästner"} ], "volume": "11","number": "20","pages": "e202400301", "doi" : "https://doi.org/10.1002/celc.202400301", "bibtexKey": "bec24" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/21eb2bb4951a0104ba400e5f9529ce502/testusersimtech", "tags" : [ "EXC2075","PN3","PN3A-8","PN5","PN5-7","PN6","PN6-1(II)","misc" ], "intraHash" : "1eb2bb4951a0104ba400e5f9529ce502", "interHash" : "e9d1b612a6b17d90226f0f74c57a399e", "label" : "Randomized Symplectic Model Order Reduction for Hamiltonian Systems", "user" : "testusersimtech", "description" : "", "date" : "2025-01-27 13:09:00", "changeDate" : "2025-01-27 13:09:00", "count" : 4, "pub-type": "inproceedings", "booktitle": "Large-Scale Scientific Computations","publisher":"Springer Nature Switzerland","address":"Cham", "year": "2024", "url": "", "author": [ "R. Herkert","P. Buchfink","B. Haasdonk","J. Rettberg","J. Fehr" ], "authors": [ {"first" : "R.", "last" : "Herkert"}, {"first" : "P.", "last" : "Buchfink"}, {"first" : "B.", "last" : "Haasdonk"}, {"first" : "J.", "last" : "Rettberg"}, {"first" : "J.", "last" : "Fehr"} ], "editor": [ "Ivan Lirkov","Svetozar Margenov" ], "editors": [ {"first" : "Ivan", "last" : "Lirkov"}, {"first" : "Svetozar", "last" : "Margenov"} ], "pages": "99--107","abstract": "Simulations of large scale dynamical systems in multi-query or real-time contexts require efficient surrogate modelling techniques, as e.g. achieved via Model Order Reduction (MOR). Recently, symplectic methods like the complex singular value decomposition (cSVD) or the SVD-like decomposition have been developed for preserving Hamiltonian structure during MOR. In this contribution, we show how symplectic structure preserving basis generation can be made more efficient with randomized matrix factorizations. We present a randomized complex SVD (rcSVD) algorithm and a randomized SVD-like decomposition (rSVD-like). We demonstrate the efficiency of the approaches with numerical experiments on high dimensional systems.", "isbn" : "978-3-031-56208-2", "bibtexKey": "10.1007/978-3-031-56208-2_9" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/29f29154735b58797b7bdcb76a162cbcf/testusersimtech", "tags" : [ "EXC2075","PN3","PN3-7","selected" ], "intraHash" : "9f29154735b58797b7bdcb76a162cbcf", "interHash" : "6e379372559086387b40dde24215cb39", "label" : "Deep learning for nanopore ionic current blockades", "user" : "testusersimtech", "description" : "", "date" : "2025-01-27 13:09:00", "changeDate" : "2025-01-27 13:09:00", "count" : 8, "pub-type": "article", "journal": "The Journal of Chemical Physics","publisher":"AIP Publishing", "year": "2021", "url": "https://doi.org/10.1063%2F5.0037938", "author": [ "Ángel D\\'ıaz Carral","Magnus Ostertag","Maria Fyta" ], "authors": [ {"first" : "Ángel D\\'ıaz", "last" : "Carral"}, {"first" : "Magnus", "last" : "Ostertag"}, {"first" : "Maria", "last" : "Fyta"} ], "volume": "154","number": "4","pages": "044111", "doi" : "10.1063/5.0037938", "bibtexKey": "D_az_Carral_2021" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2c5b7ffca22c00c92de6a12568a6dbf70/testusersimtech", "tags" : [ "EXC2075","PN3","PN3-7","selected" ], "intraHash" : "c5b7ffca22c00c92de6a12568a6dbf70", "interHash" : "3583022e8f2aa2051a5c7cbbbb2e29f1", "label" : "2D MoS2 nanopores: ionic current blockade height for clustering DNA events", "user" : "testusersimtech", "description" : "", "date" : "2025-01-27 13:09:00", "changeDate" : "2025-01-27 13:09:00", "count" : 8, "pub-type": "article", "journal": "2D Materials","publisher":"IOP Publishing", "year": "2019", "url": "", "author": [ "Angel Diaz Carral","Chandra Shekar Sarap","Ke Liu","Aleksandra Radenovic","Maria Fyta" ], "authors": [ {"first" : "Angel Diaz", "last" : "Carral"}, {"first" : "Chandra Shekar", "last" : "Sarap"}, {"first" : "Ke", "last" : "Liu"}, {"first" : "Aleksandra", "last" : "Radenovic"}, {"first" : "Maria", "last" : "Fyta"} ], "volume": "6","number": "4","pages": "045011", "bibtexKey": "carral20192d" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2340c8a706e271ca8c9ab0e69e9834ea0/testusersimtech", "tags" : [ "EXC2075","PN3","PN3A-8","selected" ], "intraHash" : "340c8a706e271ca8c9ab0e69e9834ea0", "interHash" : "e536fe53e00e9d287dba03445ccf3893", "label" : "Improved a posteriori error bounds for reduced port-Hamiltonian systems", "user" : "testusersimtech", "description" : "", "date" : "2025-01-27 13:09:00", "changeDate" : "2025-01-27 13:09:00", "count" : 8, "pub-type": "article", "journal": "Advances in Computational Mathematics", "year": "2024", "url": "https://doi.org/10.1007/s10444-024-10195-8", "author": [ "Johannes Rettberg","Dominik Wittwar","Patrick Buchfink","Robin Herkert","Jörg Fehr","Bernard Haasdonk" ], "authors": [ {"first" : "Johannes", "last" : "Rettberg"}, {"first" : "Dominik", "last" : "Wittwar"}, {"first" : "Patrick", "last" : "Buchfink"}, {"first" : "Robin", "last" : "Herkert"}, {"first" : "Jörg", "last" : "Fehr"}, {"first" : "Bernard", "last" : "Haasdonk"} ], "volume": "50","number": "5","pages": "100","abstract": "Projection-based model order reduction of dynamical systems usually introduces an error between the high-fidelity model and its counterpart of lower dimension. This unknown error can be bounded by residual-based methods, which are typically known to be highly pessimistic in the sense of largely overestimating the true error. This work applies two improved error bounding techniques, namely (a) a hierarchical error bound and (b) an error bound based on an auxiliary linear problem, to the case of port-Hamiltonian systems. The approaches rely on a secondary approximation of (a) the dynamical system and (b) the error system. In this paper, these methods are adapted to port-Hamiltonian systems. The mathematical relationship between the two methods is discussed both theoretically and numerically. The effectiveness of the described methods is demonstrated using a challenging three-dimensional port-Hamiltonian model of a classical guitar with fluid--structure interaction.", "issn" : "1572-9044", "doi" : "10.1007/s10444-024-10195-8", "bibtexKey": "Rettberg2024" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/26ad20de071f2995b732e93a47e63a11b/testusersimtech", "tags" : [ "EXC2075","PN3","PN3-7","selected" ], "intraHash" : "6ad20de071f2995b732e93a47e63a11b", "interHash" : "e23090bfef7cbfc17ae66c0b1d6111d4", "label" : "Simple Classification of RNA Sequences of Respiratory-Related Coronaviruses", "user" : "testusersimtech", "description" : "", "date" : "2025-01-27 13:09:00", "changeDate" : "2025-01-27 13:09:00", "count" : 7, "pub-type": "article", "journal": "ACS Omega","publisher":"American Chemical Society (ACS)", "year": "2021", "url": "https://doi.org/10.1021%2Facsomega.1c01625", "author": [ "Louis Oberer","Angel Diaz Carral","Maria Fyta" ], "authors": [ {"first" : "Louis", "last" : "Oberer"}, {"first" : "Angel Diaz", "last" : "Carral"}, {"first" : "Maria", "last" : "Fyta"} ], "doi" : "10.1021/acsomega.1c01625", "bibtexKey": "Oberer_2021" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/251340e51ace014837cead0c4c60cd3bd/testusersimtech", "tags" : [ "EXC2075","PN3","PN3-15","selected" ], "intraHash" : "51340e51ace014837cead0c4c60cd3bd", "interHash" : "113c1b0050cba5e17795d0207830312a", "label" : "Renormalized charge and dielectric effects in colloidal interactions: a numerical solution of the nonlinear Poisson--Boltzmann equation for unknown boundary conditions", "user" : "testusersimtech", "description" : "", "date" : "2025-01-27 13:09:00", "changeDate" : "2025-01-27 13:09:00", "count" : 8, "pub-type": "article", "journal": "The European Physical Journal E", "year": "2023", "url": "https://doi.org/10.1140/epje/s10189-023-00334-2", "author": [ "Alexander Schlaich","Sandeep Tyagi","Stefan Kesselheim","Marcello Sega","Christian Holm" ], "authors": [ {"first" : "Alexander", "last" : "Schlaich"}, {"first" : "Sandeep", "last" : "Tyagi"}, {"first" : "Stefan", "last" : "Kesselheim"}, {"first" : "Marcello", "last" : "Sega"}, {"first" : "Christian", "last" : "Holm"} ], "volume": "46","number": "9","pages": "80","abstract": " The Derjaguin--Landau--Verwey--Overbeek (DLVO) theory, introduced more than 70 years ago, is a hallmark of colloidal particle modeling. For highly charged particles in the dilute regime, it is often supplemented by Alexander's prescription (Alexander et al. in J Chem Phys 80:5776, 1984) for using a renormalized charge. Here, we solve the problem of the interaction between two charged colloids at finite ionic strength, including dielectric mismatch effects, using an efficient numerical scheme to solve the nonlinear Poisson--Boltzmann (NPB) equation with unknown boundary conditions. Our results perfectly match the analytical predictions for the renormalized charge by Trizac and coworkers (Aubouy et al. in J Phys A 36:5835, 2003). Moreover, they allow us to reinterpret previous molecular dynamics (MD) simulation results by Kreer et al. (Phys Rev E 74:021401, 2006), rendering them now in agreement with the expected behavior. We furthermore find that the influence of polarization becomes important only when the Debye layers overlap significantly.", "issn" : "1292-895X", "doi" : "10.1140/epje/s10189-023-00334-2", "bibtexKey": "Schlaich2023" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2aeeb14efd7abd3f25bd7cb1c334b9b02/testusersimtech", "tags" : [ "EXC2075","PN3","PN3A-8","PN5","PN5-7","PN6","PN6-1(II)","misc" ], "intraHash" : "aeeb14efd7abd3f25bd7cb1c334b9b02", "interHash" : "4bb75fc30869377dbea5eaa528b58e4f", "label" : "Error Analysis of Randomized Symplectic Model Order Reduction for Hamiltonian systems", "user" : "testusersimtech", "description" : "", "date" : "2025-01-27 13:09:00", "changeDate" : "2025-01-27 13:09:00", "count" : 5, "pub-type": "misc", "year": "2024", "url": "https://arxiv.org/abs/2405.10465", "author": [ "Robin Herkert","Patrick Buchfink","Bernard Haasdonk","Johannes Rettberg","Jörg Fehr" ], "authors": [ {"first" : "Robin", "last" : "Herkert"}, {"first" : "Patrick", "last" : "Buchfink"}, {"first" : "Bernard", "last" : "Haasdonk"}, {"first" : "Johannes", "last" : "Rettberg"}, {"first" : "Jörg", "last" : "Fehr"} ], "eprint" : "2405.10465", "archiveprefix" : "arXiv", "primaryclass" : "math.NA", "bibtexKey": "herkert2024erroranalysisrandomizedsymplectic" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/277deaa29d33a00ec0bbbfdc6a7821220/testusersimtech", "tags" : [ "EXC2075","PN3","PN3-5(II)","selected" ], "intraHash" : "77deaa29d33a00ec0bbbfdc6a7821220", "interHash" : "9cdc6ae973b077fcf415fa879f17cc04", "label" : "Fast implicit update schemes for Cahn\u2013Hilliard-type gradient flow in the context of Fourier-spectral methods", "user" : "testusersimtech", "description" : "", "date" : "2024-10-07 09:24:07", "changeDate" : "2024-10-07 09:24:07", "count" : 6, "pub-type": "article", "journal": "Computer Methods in Applied Mechanics and Engineering", "year": "2024", "url": "https://www.sciencedirect.com/science/article/pii/S0045782524004766", "author": [ "A. Krischok","B. Yaraguntappa","M.-A. Keip" ], "authors": [ {"first" : "A.", "last" : "Krischok"}, {"first" : "B.", "last" : "Yaraguntappa"}, {"first" : "M.-A.", "last" : "Keip"} ], "volume": "431","pages": "117220","abstract": "This work discusses a way of allowing fast implicit update schemes for the temporal discretization of phase-field models for gradient flow problems that employ Fourier-spectral methods for their spatial discretization. Through the repeated application of the Sherman\u2013Morrison formula we provide a rule for approximations of the inverted tangent matrix of the corresponding Newton\u2013Raphson method with a selectable order. Since the representation of this inversion is exact for a sufficiently high approximation order, the proposed scheme is shown to provide a fixed-point-type iterative solver for gradient flow problems that require the solution of linear systems in the context of an implicit time-integration. While the proposed scheme is applicable to general gradient flow phase-field models, we discuss the scheme in the context of the Cahn\u2013Hilliard equation, the Swift\u2013Hohenberg equation, and the phase-field crystal equation for which we demonstrate the performance of the proposed method in comparison with classical solvers.", "issn" : "0045-7825", "doi" : "https://doi.org/10.1016/j.cma.2024.117220", "bibtexKey": "KRISCHOK2024117220" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/236fc9384219f1a2ed2a92172f4a8e75e/testusersimtech", "tags" : [ "EXC2075","PN3","PN3-5(II)","selected" ], "intraHash" : "36fc9384219f1a2ed2a92172f4a8e75e", "interHash" : "e4ea89588fdff7386b546c3a510ff195", "label" : "Swelling-induced pattern transformations of periodic hydrogels : from the\n\t\twrinkling of internal surfaces to the buckling of thin films", "user" : "testusersimtech", "description" : "", "date" : "2024-10-07 09:24:07", "changeDate" : "2024-10-07 09:24:07", "count" : 6, "pub-type": "article", "journal": "Journal of the mechanics and physics of solids","publisher":"Pergamon", "year": "2023", "url": "", "author": [ "Elten Polukhov","Laura Pytel","Marc-André Keip" ], "authors": [ {"first" : "Elten", "last" : "Polukhov"}, {"first" : "Laura", "last" : "Pytel"}, {"first" : "Marc-André", "last" : "Keip"} ], "volume": "175","number": "June","pages": "105250", "research-areas" : "Materials Science; Mechanics; Physics", "language" : "eng", "issn" : "1873-4782 and 0022-5096", "affiliation" : "Keip, MA (Corresponding Author), Univ Stuttgart, Inst Appl Mech Dept Civil & Environm Engn, Stuttgart, Germany.\n\t\tPolukhov, E.; Pytel, L.; Keip, M. -A., Univ Stuttgart, Inst Appl Mech Dept Civil & Environm Engn, Stuttgart, Germany.", "unique-id" : "WOS:000990884500001", "doi" : "10.1016/j.jmps.2023.105250", "bibtexKey": "polukhov2023swellinginduced" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2bad3de3b76c9151aed69ecf46c8d2d08/testusersimtech", "tags" : [ "EXC2075","PN3","PN3-5(II)","selected" ], "intraHash" : "bad3de3b76c9151aed69ecf46c8d2d08", "interHash" : "f91ec9e21c2974e021e1d363c772dfdf", "label" : "Data-driven analysis of structural instabilities in electroactive polymer bilayers based on a variational saddle-point principle", "user" : "testusersimtech", "description" : "", "date" : "2024-10-07 09:24:07", "changeDate" : "2024-10-07 09:24:07", "count" : 6, "pub-type": "article", "journal": "International Journal of Solids and Structures","publisher":"Elsevier BV", "year": "2024", "url": "http://dx.doi.org/10.1016/j.ijsolstr.2024.112663", "author": [ "Siddharth Sriram","Elten Polukhov","Marc-André Keip" ], "authors": [ {"first" : "Siddharth", "last" : "Sriram"}, {"first" : "Elten", "last" : "Polukhov"}, {"first" : "Marc-André", "last" : "Keip"} ], "volume": "291","pages": "112663", "issn" : "0020-7683", "doi" : "10.1016/j.ijsolstr.2024.112663", "bibtexKey": "Sriram_2024" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/21dad6dd6ed313a912a27b07e0d8c1fec/testusersimtech", "tags" : [ "EXC2075","PN3","PN3-5(II)","unclear" ], "intraHash" : "1dad6dd6ed313a912a27b07e0d8c1fec", "interHash" : "dde20d053cf60b738116a46af9e14bcb", "label" : "Ion Flow Through Neural Ion Membrane: scripts and data", "user" : "testusersimtech", "description" : "", "date" : "2024-10-07 09:24:07", "changeDate" : "2024-10-07 09:24:07", "count" : 6, "pub-type": "misc", "year": "2023", "url": "", "author": [ "Linda Werneck","Erdost Yildiz","Mertcan Han","Marc-Andre Keip","Metin Sitti","Michael Ortiz" ], "authors": [ {"first" : "Linda", "last" : "Werneck"}, {"first" : "Erdost", "last" : "Yildiz"}, {"first" : "Mertcan", "last" : "Han"}, {"first" : "Marc-Andre", "last" : "Keip"}, {"first" : "Metin", "last" : "Sitti"}, {"first" : "Michael", "last" : "Ortiz"} ], "note": "Related to: Werneck, L., Han, M., Yildiz, E., Keip, M.-A., Sitti, M., & Ortiz, M. (2023). A Simple Quantitative Model of Neuromodulation, Part I: Ion Flow Through Neural Ion Channels. Journal of the Mechanics and Physics of Solids, 182:105457. doi: 10.1016/j.jmps.2023.105457","abstract": "The scripts and data are related to the numerical implementation of a quantitative model for ion flow through neural ion channels and a validation of the underlying single ion channel flow model for gramicidin A channels. The model is based on the Poisson-Nernst-Planck (PNP) equations for ion transport and is described in the related publication in detail. Gramicidin A:A PNP based model for ion flow through single ion channels is established. We validate our results with experimental data by Busath et al. [1998] (files \"NaCl.xlsx\" and \"KCl.xlsx\") for gramicidin A channels with NaCl and KCl solutions of different concentrations.Quantitative Model: We extend the single channel model by calibrating it with whole-cell patch clamp in-house experimental data (file \"DataPatchClampIV.xlsx\"). We refer to the related publication for information on the experimental setup.See comments in the scripts for further information.", "affiliation" : "Werneck, Linda/Institute of Applied Mechanics, University of Stuttgart, Yildiz, Erdost/Physical Intelligence Department, Max Planck Institute for Intelligent Systems, Han, Mertcan/Physical Intelligence Department, Max Planck Institute for Intelligent Systems, Keip, Marc-Andre/Institute of Applied Mechanics, University of Stuttgart, Sitti, Metin/Institute for Biomedical Engineering, ETH Zurich, Ortiz, Michael/Division of Engineering and Applied Science, California Institute of Technology", "orcid-numbers" : "Werneck, Linda/0009-0004-1227-6351, Yildiz, Erdost/0000-0001-8086-3524, Han, Mertcan/0000-0002-3543-5894, Keip, Marc-Andre/0000-0002-5838-5201, Sitti, Metin/0000-0001-8249-3854, Ortiz, Michael/0000-0001-5877-4824", "bemerkung" : "gehoert zu Software", "doi" : "10.18419/darus-3575", "bibtexKey": "werneck2023through" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/24ebb59b1d841c558835b8341a4382dc5/testusersimtech", "tags" : [ "EXC2075","PN3","PN3-5(II)","selected" ], "intraHash" : "4ebb59b1d841c558835b8341a4382dc5", "interHash" : "72fe1c463108ab91356c7ca5de2bfacc", "label" : "A simple quantitative model of neuromodulation, Part I : Ion flow neural ion channels", "user" : "testusersimtech", "description" : "", "date" : "2024-10-07 09:24:07", "changeDate" : "2024-10-07 09:24:07", "count" : 6, "pub-type": "article", "journal": "Journal of the mechanics and physics of solids","publisher":"Elsevier", "year": "2024", "url": "", "author": [ "Linda Werneck","Mertcan Han","Erdost Yildiz","Marc-André Keip","Metin Sitti","Michael Ortiz" ], "authors": [ {"first" : "Linda", "last" : "Werneck"}, {"first" : "Mertcan", "last" : "Han"}, {"first" : "Erdost", "last" : "Yildiz"}, {"first" : "Marc-André", "last" : "Keip"}, {"first" : "Metin", "last" : "Sitti"}, {"first" : "Michael", "last" : "Ortiz"} ], "volume": "182","number": "January","pages": "105457", "research-areas" : "Materials Science; Mechanics; Physics", "language" : "eng", "issn" : "0022-5096 and 1873-4782", "affiliation" : "Ortiz, M (Corresponding Author), Univ Bonn, Hausdorff Ctr Math, Bonn, Germany.\n Werneck, Linda; Keip, Marc-Andre, Univ Stuttgart, Inst Appl Mech, Stuttgart, Germany.\n Han, Mertcan; Yildiz, Erdost; Sitti, Metin, Max Planck Inst Intelligent Syst, Phys Intelligence Dept, Stuttgart, Germany.\n Sitti, Metin, Swiss Fed Inst Technol, Inst Biomed Engn, Zurich, Switzerland.\n Sitti, Metin, Koc Univ, Sch Med, Istanbul, Turkiye.\n Sitti, Metin, Koc Univ, Coll Engn, Istanbul, Turkiye.\n Ortiz, Michael, CALTECH, Div Engn & Appl Sci, Pasadena, CA USA.\n Ortiz, Michael, Univ Bonn, Hausdorff Ctr Math, Bonn, Germany.", "unique-id" : "WOS:001111621900001", "doi" : "10.1016/j.jmps.2023.105457", "bibtexKey": "werneck2024simple" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/22515bc88d2935f8b11d5564b28b20368/testusersimtech", "tags" : [ "EXC2075","PN3","selected" ], "intraHash" : "2515bc88d2935f8b11d5564b28b20368", "interHash" : "7b7d86094497dcda15b2bc25b0134764", "label" : "On the generation of periodic discrete structures with identical two-point correlation", "user" : "testusersimtech", "description" : "2PC correlation, equivalence, generation homogenization of periodic structures, two-point", "date" : "2024-10-07 09:24:07", "changeDate" : "2024-10-07 09:24:07", "count" : 8, "pub-type": "article", "journal": "Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences", "year": "2020", "url": "", "author": [ "Mauricio Fernández","Felix Fritzen" ], "authors": [ {"first" : "Mauricio", "last" : "Fernández"}, {"first" : "Felix", "last" : "Fritzen"} ], "volume": "476","number": "2242","pages": "20200568","abstract": "Strategies for the generation of periodic discrete structures with identical two-point correlation\u2014called 2PC-equivalent\u2014are developed. It is shown that starting from a set of 2PC-equivalent root structures, 2PC-equivalent child structures of arbitrary resolution and number of phases (e.g. material phases) can be generated based on phase extension through trivial embeddings, kernel-based extension and phase coalescence. Proofs are provided by means of discrete Fourier transform theory. A Python 3 implementation is offered for reproduction of examples and future applications.", "doi" : "10.1098/rspa.2020.0568", "bibtexKey": "fernandez2020c" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/248a3ac64afcc16966758f3a367b24776/testusersimtech", "tags" : [ "EXC2075","PN3","selected" ], "intraHash" : "48a3ac64afcc16966758f3a367b24776", "interHash" : "803cc3310661ad83b5ee5c6841322466", "label" : "Material modeling for parametric, anisotropic finite strain hyperelasticity based on machine learning with application in optimization of metamaterials", "user" : "testusersimtech", "description" : "", "date" : "2024-10-07 09:24:07", "changeDate" : "2024-10-07 09:24:07", "count" : 6, "pub-type": "article", "journal": "International Journal for Numerical Methods in Engineering", "year": "2022", "url": "https://onlinelibrary.wiley.com/doi/abs/10.1002/nme.6869", "author": [ "Mauricio Fernández","Felix Fritzen","Oliver Weeger" ], "authors": [ {"first" : "Mauricio", "last" : "Fernández"}, {"first" : "Felix", "last" : "Fritzen"}, {"first" : "Oliver", "last" : "Weeger"} ], "volume": "123","number": "2","pages": "577-609","abstract": "Mechanical metamaterials such as open- and closed-cell lattice structures, foams, composites, and so forth can often be parametrized in terms of their microstructural properties, for example, relative densities, aspect ratios, material, shape, or topological parameters. To model the effective constitutive behavior and facilitate efficient multiscale simulation, design, and optimization of such parametric metamaterials in the finite deformation regime, a machine learning-based constitutive model is presented in this work. The approach is demonstrated in application to elastic beam lattices with cubic anisotropy, which exhibit highly nonlinear effective behaviors due to microstructural instabilities and topology variations. Based on microstructure simulations, the relevant material and topology parameters of selected cubic lattice cells are determined and training data with homogenized stress-deformation responses is generated for varying parameters. Then, a parametric, hyperelastic, anisotropic constitutive model is formulated as an artificial neural network, extending a recent work of the author extending a recent work of the author, Comput Mech., 2021;67(2):653-677. The machine learning model is calibrated with the simulation data of the parametric unit cell. The authors offer public access to the simulation data through the GitHub repository https://github.com/CPShub/sim-data. For the calibration of the model, a dedicated sample weighting strategy is developed to equally consider compliant and stiff cells and deformation scenarios in the objective function. It is demonstrated that this machine learning model is able to represent and predict the effective constitutive behavior of parametric lattices well across several orders of magnitude. Furthermore, the usability of the approach is showcased by two examples for material and topology optimization of the parametric lattice cell.", "eprint" : "https://onlinelibrary.wiley.com/doi/pdf/10.1002/nme.6869", "doi" : "10.1002/nme.6869", "bibtexKey": "fernandez2022nme" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2d733a18c885a36ea0707d1a70a797528/testusersimtech", "tags" : [ "EXC2075","PN3","PN3-5(II)","selected" ], "intraHash" : "d733a18c885a36ea0707d1a70a797528", "interHash" : "65536d68a0a03a089e8ac3861d6326f8", "label" : "Computational material stability analysis in finite thermo-electro-mechanics", "user" : "testusersimtech", "description" : "", "date" : "2024-10-07 09:24:07", "changeDate" : "2024-10-07 09:24:07", "count" : 7, "pub-type": "article", "journal": "Mechanics research communications","publisher":"Elsevier", "year": "2022", "url": "", "author": [ "A. Kanan","Elten Polukhov","Marc-André Keip","L. Dorfmann","M. Kaliske" ], "authors": [ {"first" : "A.", "last" : "Kanan"}, {"first" : "Elten", "last" : "Polukhov"}, {"first" : "Marc-André", "last" : "Keip"}, {"first" : "L.", "last" : "Dorfmann"}, {"first" : "M.", "last" : "Kaliske"} ], "volume": "121","number": "April","pages": "103867", "research-areas" : "Mechanics", "language" : "eng", "issn" : "0093-6413 and 1873-3972", "affiliation" : "Kaliske, M (Corresponding Author), Tech Univ Dresden, Inst Struct Anal, Fac Civil Engn, D-01062 Dresden, Germany.\n Kanan, A.; Kaliske, M., Tech Univ Dresden, Inst Struct Anal, Fac Civil Engn, D-01062 Dresden, Germany.\n Polukhov, E.; Keip, M-A, Univ Stuttgart, Inst Appl Mech, Dept Civil & Environm Engn, D-70569 Stuttgart, Germany.\n Dorfmann, L., Tufts Univ, Dept Civil & Environm Engn, Medford, MA 02155 USA.", "unique-id" : "WOS:000788823100007", "doi" : "10.1016/j.mechrescom.2022.103867", "bibtexKey": "kanan2022computational" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/2fdbe066fa9b30acc3be0e373b592d740/testusersimtech", "tags" : [ "EXC2075","PN3","PN3-1(II)","selected" ], "intraHash" : "fdbe066fa9b30acc3be0e373b592d740", "interHash" : "43f22b5811d4f0cd84063e7db9a69251", "label" : "Application of artificial neural networks for the prediction of interface mechanics: a study on grain boundary constitutive behavior", "user" : "testusersimtech", "description" : "", "date" : "2024-10-07 09:24:07", "changeDate" : "2024-10-07 09:24:07", "count" : 6, "pub-type": "article", "journal": "Advanced Modeling and Simulation in Engineering Sciences","publisher":"Springer Science and Business Media LLC", "year": "2020", "url": "https://amses-journal.springeropen.com/articles/10.1186/s40323-019-0138-7", "author": [ "Mauricio Fernández","Shahed Rezaei","Jaber Rezaei Mianroodi","Felix Fritzen","Stefanie Reese" ], "authors": [ {"first" : "Mauricio", "last" : "Fernández"}, {"first" : "Shahed", "last" : "Rezaei"}, {"first" : "Jaber Rezaei", "last" : "Mianroodi"}, {"first" : "Felix", "last" : "Fritzen"}, {"first" : "Stefanie", "last" : "Reese"} ], "volume": "7","number": "1","pages": "27","abstract": "The present work aims at the identification of the effective constitutive behavior of \u00025\naluminum grain boundaries (GB) for proportional loading by using machine learning\n(ML) techniques. The input for the ML approach is high accuracy data gathered in\nchallenging molecular dynamics (MD) simulations at the atomic scale for varying\ntemperatures and loading conditions. The effective traction-separation relation is\nrecorded during the MD simulations. The raw MD data then serves for the training of an\nartificial neural network (ANN) as a surrogate model of the constitutive behavior at the\ngrain boundary. Despite the extremely fluctuating nature of the MD data and its\ninhomogeneous distribution in the traction-separation space, the ANN surrogate\ntrained on the raw MD data shows a very good agreement in the average behavior\nwithout any data-smoothing or pre-processing. Further, it is shown that the trained\ntraction-separation ANN captures important physical properties and is able to predict\ntraction values for given separations not contained in the training data. For example,\nMD simulations show a transition in traction-separation behaviour from pure sliding\nmode under shear load to combined GB sliding and decohesion with intermediate\nhardening regime at mixed load directions. These changes in GB behaviour are fully\ncaptured in the ANN predictions. Furthermore, by construction, the ANN surrogate is\ndifferentiable for arbitrary separation and also temperature, such that a\nthermo-mechanical tangent stiffness operator can always be evaluated. The trained\nANN can then serve for large-scale FE simulation as an alternative to direct MD-FE\ncoupling which is often infeasible in practical applications.", "bemerkung" : "Tag für PN3-1(II) hinzugefügt", "doi" : "10.1186/s40323-019-0138-7", "bibtexKey": "fernandez2020a" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/25b964b45ab07973d1a6c139c36563ec7/testusersimtech", "tags" : [ "EXC2075","PN3","PN3-8","PN3-8(II)","selected" ], "intraHash" : "5b964b45ab07973d1a6c139c36563ec7", "interHash" : "5c5fe4cc7de476a1dff918a95ab0e0d4", "label" : "Efficient Generation of Torsional Energy Profiles by Multifidelity Gaussian Processes for Hindered Rotor Corrections", "user" : "testusersimtech", "description" : "", "date" : "2024-10-07 09:24:07", "changeDate" : "2024-10-07 09:24:07", "count" : 5, "pub-type": "article", "journal": "Journal of Chemical Theory and Computation","publisher":"American Chemical Society (ACS)", "year": "2024", "url": "http://dx.doi.org/10.1021/acs.jctc.4c00475", "author": [ "Maximilian Fleck","Wassja A. Kopp","Narasimhan Viswanathan","Niels Hansen","Joachim Gross","Kai Leonhard" ], "authors": [ {"first" : "Maximilian", "last" : "Fleck"}, {"first" : "Wassja A.", "last" : "Kopp"}, {"first" : "Narasimhan", "last" : "Viswanathan"}, {"first" : "Niels", "last" : "Hansen"}, {"first" : "Joachim", "last" : "Gross"}, {"first" : "Kai", "last" : "Leonhard"} ], "volume": "20","number": "17","pages": "7574\u20137585", "issn" : "1549-9626", "doi" : "10.1021/acs.jctc.4c00475", "bibtexKey": "Fleck_2024" } , { "type" : "Publication", "id" : "https://puma.ub.uni-stuttgart.de/bibtex/24e289cca620543834231d772872449dd/testusersimtech", "tags" : [ "EXC2075","PN3","selected" ], "intraHash" : "4e289cca620543834231d772872449dd", "interHash" : "d463a8b485cc2c2cbd02565f19bf67c0", "label" : "Many-scale finite strain computational homogenization via Concentric Interpolation", "user" : "testusersimtech", "description" : "computational homogenization, concentric interpolation, Hencky strain, hyperelasticity, multiscale, reduced basis", "date" : "2024-10-07 09:24:07", "changeDate" : "2024-10-07 09:24:07", "count" : 7, "pub-type": "article", "journal": "International Journal for Numerical Methods in Engineering", "year": "2020", "url": "", "author": [ "Oliver Kunc","Felix Fritzen" ], "authors": [ {"first" : "Oliver", "last" : "Kunc"}, {"first" : "Felix", "last" : "Fritzen"} ], "volume": "121","number": "21","pages": "4689--4716","abstract": "A method for efficient computational homogenization of hyperelastic materials under finite strains is proposed. Multiple spatial scales are homogenized in a recursive procedure: starting on the smallest scale, few high fidelity FE computations are performed. The resulting fields of deformation gradient fluctuations are processed by a snapshot POD resulting in a reduced basis (RB) model. By means of the computationally efficient RB model, a large set of samples of the homogenized material response is created. This data set serves as the support for the Concentric Interpolation (CI) scheme, interpolating the effective stress and stiffness. Then, the same procedure is invoked on the next larger scale with this CI surrogating the homogenized material law. A three-scale homogenization process is completed within few hours on a standard workstation. The resulting model is evaluated within minutes on a laptop computer in order to generate fourth-scale results. Open source code is provided.", "eprint" : "https://onlinelibrary.wiley.com/doi/pdf/10.1002/nme.6454", "doi" : "10.1002/nme.6454", "bibtexKey": "kunc2020a" } ] }