Article
Mechanics
Xiaozhe Ju, Rolf Mahnken, Yangjian Xu, Lihua Liang, Chun Cheng, Wangmin Zhou
Summary: In this paper, we propose a multiscale finite element approach for composite structure analysis, which utilizes reduced order homogenization to obtain an accurate surrogate model for microscale computations. We also establish macroscale mesh adaptivity to control the error of a user-defined quantity of interest. The effectiveness of the proposed algorithm is demonstrated through numerical examples.
COMPOSITE STRUCTURES
(2022)
Article
Mathematics, Applied
Stefano Berrone, Fabio Vicini
Summary: This article introduces a new offline greedy error analysis technique for classic Reduced Basis (RB) framework, which relies on a residual-based a posteriori error estimator, as an alternative to classical a posteriori RB estimators, avoiding a discrete inf-sup lower bound estimate. The approach aims to utilize less common ingredients of the RB framework, such as estimating the distance between the continuous solution and the reduced one, to achieve a better approximation of the RB error.
COMPUTERS & MATHEMATICS WITH APPLICATIONS
(2021)
Article
Mathematics, Interdisciplinary Applications
Zimu Su, Caglar Oskay
Summary: An adaptive multiscale modeling approach based on the multiscale discrete damage theory is established to describe formation of arbitrarily oriented and progressively reorienting cracks in heterogenous materials. The approach incorporates the idea of effective rotation of microstructure to achieve adaptation to arbitrary orientation of a crack. The proposed model is validated through experiments and shows good agreement with the results.
COMPUTATIONAL MECHANICS
(2022)
Article
Engineering, Multidisciplinary
Gustavo Alcala Batistela, Denise de Siqueira, Philippe R. B. Devloo, Sonia M. Gomes
Summary: This article presents a computable and efficient procedure for a posteriori error estimations of approximate solutions of Darcy's flows given by a Multiscale Hybrid Mixed method. The method uses a partition of the domain by polytopal macro subregions and a trace space to constrain and reconstruct flux approximations for error estimation. The effect of discretizations of nonhomogeneous boundary conditions is also taken into account.
INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING
(2022)
Article
Engineering, Multidisciplinary
David R. Brandyberry, Xiang Zhang, Philippe H. Geubelle
Summary: This paper proposes a two-step optimization method for the design of multiscale heterogeneous materials with nonlinear macroscopic response driven by volumetric and interfacial damage at the microstructural level. The method includes a reduced-order design phase using Eigendeformation-based reduced-order Homogenization Method (EHM) and a high-fidelity optimization phase using Interface-Enriched Generalized Finite Element Method (IGFEM).
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2022)
Article
Chemistry, Physical
Anthony J. J. Cooper, Michael P. P. Howard, Sanket Kadulkar, David Zhao, Kris T. T. Delaney, Venkat Ganesan, Thomas M. M. Truskett, Glenn H. H. Fredrickson
Summary: We have developed a multiscale simulation model for predicting solute diffusion through porous triblock copolymer membranes. The model combines self-consistent field theory (SCFT) and on-lattice kinetic Monte Carlo (kMC) simulations. Solvation is simulated in SCFT by constraining the glassy membrane matrix while relaxing the brush-like membrane pore coating against the solvent. The kMC simulations capture the resulting solute spatial distribution and concentration-dependent local diffusivity in the polymer-coated pores.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Mathematics, Applied
Yangshuai Wang, Hao Wang
Summary: In this paper, an efficient error control strategy is presented for a concurrent multiscale method in molecular mechanics. The adaptive algorithm for the method is developed based on a modified error estimator and a specially designed mesh structure. Numerical experiments show that the adaptive strategy improves the efficiency while maintaining the optimal convergence rate.
JOURNAL OF SCIENTIFIC COMPUTING
(2023)
Article
Chemistry, Multidisciplinary
Yifan Wang, Jake Kalscheur, Elvis Ebikade, Qiang Li, Dionisios G. Vlachos
Summary: This paper introduces a graph-based multiscale modeling framework for generating and visualizing lignin structures. Combining experimental characterization techniques and computer models, the framework helps researchers understand the structural properties of lignin and guides lignin utilization and kinetics modeling.
JOURNAL OF CHEMINFORMATICS
(2022)
Article
Mechanics
U. Meenu Krishnan, Abhinav Gupta, Rajib Chowdhury
Summary: An error estimator is proposed for adaptive mesh refinement (AMR) in phase-field fracture (PFF) simulation. It works with the mesh-induced crack (MIC) method, improving the computational efficiency of the AMR algorithm. The estimator is derived from the iterative change in crack driving energy over each element. Sensitivity analysis and comparison with a non-adaptive algorithm demonstrate the accuracy and effectiveness of the proposed AMR algorithm.
ENGINEERING FRACTURE MECHANICS
(2022)
Article
Physics, Fluids & Plasmas
Michael F. Herbst, Benjamin Stamm, Stefan Wessel, Matteo Rizzi
Summary: This article presents a methodology for investigating phase diagrams of quantum models using the reduced basis method. The method significantly reduces computational complexity and demonstrates accuracy in two test cases.
Article
Chemistry, Multidisciplinary
Farzaneh Mohajerani, Botond Tyukodi, Christopher J. Schlicksup, Jodi A. Hadden-Perilla, Adam Zlotnick, Michael F. Hagan
Summary: In this study, computer simulations and analysis were used to reveal the assembly process of hepatitis B virus (HBV) and the mechanism of capsid polymorphism. The findings are important for understanding the HBV lifecycle and developing new antiviral drugs.
Review
Endocrinology & Metabolism
Jose Manuel Garcia-Aznar, Gabriele Nasello, Silvia Hervas-Raluy, Maria Angeles Perez, Maria Jose Gomez-Benito
Summary: The mechanical environment plays a crucial role in regulating the properties and adaptive behavior of bone tissue. Changes in mechanical environment can induce significant effects on bone response, implant design, and scaffold-driven bone regeneration.
Article
Mathematics, Applied
Shady E. Ahmed, Omer San, Adil Rasheed, Traian Iliescu, Alessandro Veneziani
Summary: This study proposes a new physics guided machine learning paradigm that utilizes the variational multiscale framework and available data to greatly increase the accuracy of reduced order models (ROMs) at a relatively low computational cost. The study also introduces a hierarchical structure and novel models to improve the interaction between resolved and unresolved ROM scales, and employs machine learning to reduce projection error and further enhance the ROM accuracy.
SIAM JOURNAL ON SCIENTIFIC COMPUTING
(2023)
Article
Engineering, Aerospace
Jincheng Zhang, Xiaowei Zhao
Summary: A machine-learning-based surrogate modeling method is proposed in this paper for distributed fluid systems, which uses dimensionality reduction and regression model to predict reduced coefficients. The method shows great efficiency, accuracy, and scalability in handling distributed systems of different scales.
Article
Engineering, Chemical
Gregor D. Wehinger, Matteo Ambrosetti, Raffaele Cheula, Zhao-Bin Ding, Martin Isoz, Bjarne Kreitz, Kevin Kuhlmann, Martin Kutscherauer, Kaustav Niyogi, Jeroen Poissonnier, Romain Reocreux, Dominik Rudolf, Janika Wagner, Ronny Zimmermann, Mauro Bracconi, Hannsjoerg Freund, Ulrike Krewer
Summary: This paper reports the results of a perspective workshop discussing the current status and future needs for multiscale modeling in reaction engineering. The research topic is highly challenging and interdisciplinary in the chemical engineering community. The paper highlights recent achievements, challenges, and future needs in various areas such as reactors and cells, heterogeneous catalytic processes, and coupling first-principles kinetic models with CFD simulations.
CHEMICAL ENGINEERING RESEARCH & DESIGN
(2022)
Article
Mathematics, Interdisciplinary Applications
Fredrik Ekre, Fredrik Larsson, Kenneth Runesson, Ralf Janicke
Summary: This paper further develops the previous work by proposing a combined basis constructed using both SD and POD modes with an adaptive mode selection strategy. The performance of the combined basis is compared to pure SD and pure POD bases through numerical examples, showing that the combined basis can yield a smaller error estimate.
COMPUTATIONAL MECHANICS
(2022)
Article
Engineering, Multidisciplinary
Fredrik Ekre, Fredrik Larsson, Kenneth Runesson, Ralf Jaenicke
Summary: This paper adopts Numerical Model Reduction (NMR) to solve the nonlinear microscale problem in computational homogenization of porous media. It derives an explicit and computable a posteriori error estimator based on the linearized error equation and demonstrates its performance through numerical examples.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2022)
Article
Mechanics
Mohammad Salahi Nezhad, Dimosthenis Floros, Fredrik Larsson, Elena Kabo, Anders Ekberg
Summary: The study examines the influence of different operational loading scenarios on the predicted crack growth direction for a propagating inclined railhead crack through 2D finite element simulations. It is found that a combination of thermal and contact loads results in a gradual divergence of the crack path from transverse growth to shallow growth, while a combination of bending and contact loads causes a discrete jump in the crack direction.
ENGINEERING FRACTURE MECHANICS
(2022)
Article
Engineering, Multidisciplinary
Mauricio Fernandez, Felix Fritzen, Oliver Weeger
Summary: In this work, a machine learning-based constitutive model is presented for parametric metamaterials in the finite deformation regime. By calibrating the model with simulation data and adjusting it accordingly, the machine learning model can effectively predict and represent the effective constitutive behavior of parametric lattices.
INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING
(2022)
Article
Engineering, Mechanical
S. M. Mirkhalaf, M. Ekh, F. Larsson, M. Fagerstroem, T. J. H. van Beurden
Summary: A new micro-mechanical model is proposed to predict the non-linear elasto-plastic behavior of short fiber reinforced composites. The model is based on a two-step Orientation Averaging method and can accommodate a wide range of micro-structural parameters. Comparisons to experiments and numerical simulations show that the model provides accurate predictions. Additionally, the model is computationally efficient and can be used in applications with different fiber orientations.
INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES
(2022)
Article
Mechanics
David Carlstedt, Kenneth Runesson, Fredrik Larsson, Vinh Tu, Ralf Jaenicke, Leif E. Asp
Summary: This paper presents a computational modelling framework for studying the electro-chemo-mechanical properties of structural batteries. The convective contribution to mass transport within the battery electrolyte is found to have a minor influence under certain conditions, but has a noticeable influence under externally applied mechanical loading or large current pulses. The porosity of the electrolyte is also shown to significantly influence the combined mechanical and electro-chemical performance.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2022)
Article
Nanoscience & Nanotechnology
Gottfried Laschet, M. Abouridouane, M. Fernandez, M. Budnitzki, T. Bergs
Summary: This paper presents a multiscale approach to investigate the effect of the ferrite-pearlite microstructure after annealing on the subsequent machining process of steel gears. The flow behavior of ferrite and pearlite at different scales is characterized and compared with experimental measurements.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Article
Mechanics
David Carlstedt, Kenneth Runesson, Fredrik Larsson, Leif E. Asp
Summary: This paper presents a fully coupled thermo-electro-chemo-mechanical computational modelling framework for carbon fibre-based structural batteries, which can capture the coupled thermo-electro-chemo-mechanical behavior. It is found that the heat generation during battery cycling is mainly due to discontinuities in the electrical and chemical potentials at the fibre/electrolyte interface. Additionally, the temperature change during electrochemical cycling is significantly influenced by the applied current, thermal properties of the constituents, and heat exchange with the surroundings. Moreover, in conditions with large temperature variations, the thermal strains in the structural battery electrolyte are similar to the insertion-induced strains.
EUROPEAN JOURNAL OF MECHANICS A-SOLIDS
(2022)
Article
Construction & Building Technology
Adam Sciegaj, Fredrik Larsson, Karin Lundgren
Summary: This study developed an effective and robust method to consider the interfilament slip in textile reinforcement yarns and the slip between the yarns and concrete. Pull-out tests were carried out to determine the efficiency factors for strength and stiffness, which were found to be very similar.
CEMENT & CONCRETE COMPOSITES
(2022)
Article
Mathematics, Interdisciplinary Applications
Sanath Keshav, Felix Fritzen, Matthias Kabel
Summary: This article introduces a new local coarse-graining technique called composite boxels (ComBo) for scale-bridging simulations. By condensing fine-scale voxels into a laminate model, the computational efficiency of the simulations is improved. Additionally, an image-based normal detection algorithm is implemented to enhance the accuracy of the simulation results.
COMPUTATIONAL MECHANICS
(2023)
Article
Mechanics
Shadi Sharba, Julius Herb, Felix Fritzen
Summary: This work presents an approach for strongly temperature-dependent thermoelastic homogenization using computational homogenization and reduced order models. By using different ROMs at discrete temperatures and an energy optimal basis, accurate and computationally efficient solutions can be obtained in real time. The proposed method delivers full-field reconstructions of mechanical fields within the microstructure, matching the accuracy of direct numerical simulation.
ARCHIVE OF APPLIED MECHANICS
(2023)
Article
Mechanics
D. R. Rollin, F. Larsson, K. Runesson, R. Jaenicke
Summary: A variationally consistent model-based computational homogenization approach is developed for transient chemomechanically coupled problems using the classical assumption of first order prolongation of displacement and chemical potential fields. An upscaling procedure based on micro-stationarity assumption is introduced, allowing for unique solvability of the RVE-problems with periodic boundary conditions. The effective macro-scale properties such as elastic stiffness, insertion strain tensor, and mobility tensor are derived through sensitivity analysis of the RVE.
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2023)
Article
Materials Science, Characterization & Testing
Xingxing Zhang, Joana R. Kornmeier, Michael Hofmann, Anika Langebeck, Shadi Alameddin, Renan Pereira Alessio, Felix Fritzen, Jeffrey R. Bunn, Sandra Cabeza
Summary: Tungsten carbide particles reinforced metal matrix composite (MMC) coatings can improve wear resistance, but the presence of residual stresses can have detrimental effects on the service life. This study used neutron diffraction and finite element modeling to determine and predict residual stresses in spherical fused tungsten carbide (sFTC) reinforced Cu matrix composite surface deposits. sFTC/Cu composite deposits showed low residual stresses, while sFTC/bronze composite deposits exhibited very high residual stresses. These findings provide a better understanding of residual stresses in sFTC-reinforced Cu matrix composite surface deposits manufactured via laser melt injection.
Article
Engineering, Multidisciplinary
Caroline Ansin, Fredrik Larsson, Ragnar Larsson
Summary: To increase computational efficiency, Proper Generalized Decomposition (PGD) is adopted to solve a reduced-order problem of the displacement field for a three-dimensional rail head. By modeling the rail head as a two-dimensional cross-section and incorporating the coordinate along the rail and the distributed contact load as parameters in the PGD formulation, the full three-dimensional model can be solved with reduced computational cost. The accuracy and efficiency of the proposed strategy are assessed through verification examples, showing that the PGD solution converges towards the finite element (FE) solution with reduced computational cost.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2023)