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Advances in Multi-Scale Modeling of Materials and Structures

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Simulation and Design".

Deadline for manuscript submissions: closed (20 November 2023) | Viewed by 1316

Special Issue Editor


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Guest Editor
Faculty of Materials Science and Ceramics, AGH University of Science and Technology, Al. Mickiewicza 30, 30-059 Krakow, Poland
Interests: phenomenological modeling; inverse problems; ion selective electrodes, corrosion; transport phenomena in real 3D micro/nano structures
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Special Issue Information

Dear Colleagues,

This Special Issue is devoted to numerical modeling in materials science (understood as both materials and processes), with a special focus on materials' nano-/micro-structures across multiple length and times scales. Atomic, nano-, micro-, meso-, and macro-scale modeling as well as multi-scale approaches are the subject of interest. Computer simulations in real 3D nano-/ micro-structures, obtained, e.g., by computed tomography, are strongly desired. Authors are invited to submit their latest results; both original papers and reviews are welcome. Particular fields of application may be diverse (fuel cells, batteries, reinforced concrete, composite materials, etc.), and the topics covered in this issue may include, but are not limited to:

  • Atomic to macro-scale modeling across length and time scales;
  • The modeling of materials and processes, including their nano-/micro-structure;
  • Methods of nano-/micro-structure characterization in 2D and 3D;
  • Advances in X-ray computed tomography (XCT) and other 3D characterization methods;
  • Three-dimensional segmentation, mesh generation, and numerical methods;
  • Computational thermodynamics in materials modeling;
  • Inverse problems and determination of models parameters.

These papers should demonstrate the need for models to design newer materials and systems, as well as the use of models for improving the efficiency and durability of existing systems, by performing model-based sensitivity analysis.

Prof. Dr. Robert Filipek
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • modeling and simulation
  • multiscale modeling
  • inverse problems
  • nano-/micro-structure characterization
  • real 3D nano-/micro structures
  • computed tomography
  • segmentation
  • numerical mesh

Published Papers (1 paper)

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Research

35 pages, 22985 KiB  
Article
3D Multi-Ion Corrosion Model in Hierarchically Structured Cementitious Materials Obtained from Nano-XCT Data
by Krzysztof Szyszkiewicz-Warzecha, Jakub Stec, Jan Deja, Artur Łagosz, Anna Górska, Kristina Kutukova, Ehrenfried Zschech and Robert Filipek
Materials 2023, 16(14), 5094; https://doi.org/10.3390/ma16145094 - 19 Jul 2023
Viewed by 1072
Abstract
Corrosion of steel reinforcements in concrete constructions is a worldwide problem. To assess the degradation of rebars in reinforced concrete, an accurate description of electric current, potential and concentrations of various species present in the concrete matrix is necessary. Although the concrete matrix [...] Read more.
Corrosion of steel reinforcements in concrete constructions is a worldwide problem. To assess the degradation of rebars in reinforced concrete, an accurate description of electric current, potential and concentrations of various species present in the concrete matrix is necessary. Although the concrete matrix is a heterogeneous porous material with intricate microstructure, mass transport has been treated in a homogeneous material so far, modifying bulk transport coefficients by additional factors (porosity, constrictivity, tortuosity), which led to so-called effective coefficients (e.g., diffusivity). This study presents an approach where the real 3D microstructure of concrete is obtained from high-resolution X-ray computed tomography (XCT), processed to generate a mesh for finite element method (FEM) computations, and finally combined with a multi-species system of transport and electric potential equations. This methodology allows for a more realistic description of ion movements and reactions in the bulk concrete and on the rebar surface and, consequently, a better evaluation of anodic and cathodic currents, ultimately responsible for the loss of reinforcement mass and its location. The results of this study are compared with a state-of-the-art model and numerical calculations for 2D and 3D geometries. Full article
(This article belongs to the Special Issue Advances in Multi-Scale Modeling of Materials and Structures)
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