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Mathematical Modeling of Building Materials (Second Volume)

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

Deadline for manuscript submissions: 20 July 2024 | Viewed by 1304

Special Issue Editor


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Guest Editor
Institute of Construction and Building Materials, Technical University of Darmstadt, 64287 Darmstadt, Germany
Interests: sustainable construction and building materials; durability; reactive transport in porous materials; reaction thermodynamics and kinetics of materials; computational analysis; mathematical modeling; functional materials properties
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

We learned from Einstein that “everything should be made as simple as possible, but not simpler”. Thus, mathematical modeling should be of key interest in predicting building materials’ properties, from both an engineering and a materials science point of view. The aim of this Special Issue is to publish papers that advance the field of construction and building materials through the application of diverse mathematical modeling approaches. Newly proposed mathematical models should obtain enhanced insights into materials’ behavior, preferably calibrated and/or validated with new or already published experimental data. The scope of this Special Issue includes the following topics:

  • Capabilities of mathematical modeling applied to building materials from an engineering and scientific point of view;
  • Predicting building materials’ structure–property relationships;
  • Long-term (aging) properties;
  • Reaction kinetics of early-age properties development.

Building materials’ behavior can be modeled using different schematization approaches. On the one hand, smeared-out deterministic and probabilistic models, mostly simple analytical and sometimes numerical models, are being widely used by engineers to predict materials’ behavior during production and in service life. On the other hand, embracing multiscale heterogeneity effects in reactivity, transport, and mechanical phenomena in building materials has only recently begun to be explored. Such a fundamental approach is likely to be a primary focus for the future, where a better understanding of the underlying physical and chemical phenomena could be obtained by considering the multiscale porous and multicomponent nature of composite materials. Contributions will be accepted in the form of research articles and critical reviews. This Special Issue will focus on the establishment of laser manufacture processes.

Dr. Neven Ukrainczyk
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

  • mathematical modeling
  • building materials
  • concrete and mortar
  • natural materials
  • polymer materials
  • production technology
  • mechanical performance
  • durability
  • degradation mechanisms
  • materials’ structure–property relationships

Published Papers (2 papers)

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Research

14 pages, 4752 KiB  
Article
Predicting the Elastic Modulus of Recycled Concrete Considering Material Nonuniformity: Mesoscale Numerical Method
by Jing Zhang, Xuejun Zhu, Mingyuan Zhou and Xianwen Huang
Materials 2024, 17(2), 379; https://doi.org/10.3390/ma17020379 - 12 Jan 2024
Viewed by 433
Abstract
The evaluation of the elastic modulus of recycled concrete is one of the focuses of civil engineering and structural engineering, which is not only related to the stability of building structures but also related to the resource utilization of concrete. Therefore, based on [...] Read more.
The evaluation of the elastic modulus of recycled concrete is one of the focuses of civil engineering and structural engineering, which is not only related to the stability of building structures but also related to the resource utilization of concrete. Therefore, based on the IRSM method in mesoscale, a novel model for predicting the elastic modulus of recycled concrete is proposed which has the advantages of being low-cost and high-precision, amongst others, compared to theoretical and experimental methods. Then, the influence of coarse aggregate, contact surface, gelling material, and air bubbles on the elastic modulus of recycled concrete is studied. The IRSM model includes four processes: Identification, Reconstruction, Simulation, and Monte Carlo, which can accurately reconstruct the geometric characteristics of coarse aggregate, efficiently reconstruct the coarse aggregate accumulation model, and quickly analyze the elastic modulus of concrete, as well as fully consider the nonuniform characteristics of coarse aggregate distribution and shape. Compared with the experimental results, the error is less than 5%, which verifies the rationality of the IRSM method. The results of the parametric analysis show that the influence of each factor on the elastic modulus of concrete in descending order is elastic modulus of cement, elastic modulus of coarse aggregate, content of coarse aggregate, content of air voids, elastic modulus of contacting surface, and thickness of contacting surface, and the corresponding Pearson’s Coefficients are 0.688, 0.427, 0.412, −0.269, 0.188, and −0.061, respectively, in which the content of air voids and thickness of contact surface have a negative effect on the elastic modulus of concrete. These influences mainly affect the deformation resistance (elastic modulus) of concrete through “force chain” adjustment, including the force transfer effect, number of paths, and integrity. Full article
(This article belongs to the Special Issue Mathematical Modeling of Building Materials (Second Volume))
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19 pages, 6539 KiB  
Article
Coarse-Grained Monte Carlo Simulations with Octree Cells for Geopolymer Nucleation at Different pH Values
by Nicolas Castrillon Valencia, Mohammadreza Izadifar, Neven Ukrainczyk and Eduardus Koenders
Materials 2024, 17(1), 95; https://doi.org/10.3390/ma17010095 - 24 Dec 2023
Cited by 1 | Viewed by 553
Abstract
Geopolymers offer a potential alternative to ordinary Portland cement owing to their performance in mechanical and thermal properties, as well as environmental benefits stemming from a reduced carbon footprint. This paper endeavors to build upon prior atomistic computational work delving deeper into the [...] Read more.
Geopolymers offer a potential alternative to ordinary Portland cement owing to their performance in mechanical and thermal properties, as well as environmental benefits stemming from a reduced carbon footprint. This paper endeavors to build upon prior atomistic computational work delving deeper into the intricate relationship between pH levels and the resulting material’s properties, including pore size distribution, geopolymer nucleate cluster dimensions, total system energy, and monomer poly-condensation behavior. Coarse-grained Monte Carlo (CGMC) simulation inputs include tetrahedral geometry and binding energy parameters derived from DFT simulations for aluminate and silicate monomers. Elevated pH values may can alter reactivity and phase stability, or, in the structural concrete application, may passivate the embedded steel reinforcement. Thus, we examine the effects of pH values set at 11, 12, and 13 (based on silicate speciation chemistry), investigating their respective contributions to the nucleation of geopolymers. To simulate a larger system to obtain representative results, we propose the numerical implementation of an Octree cell. Finally, we further digitize the resulting expanded structure to ascertain pore size distribution, facilitating a comparative analysis. The novelty of this study is underscored by its expansion in both system size, more accurate monomer representation, and pH range when compared to previous CGMC simulation approaches. The results unveil a discernible correlation between the number of clusters and pores under specific pH levels. This links geopolymerization mechanisms under varying pH conditions to the resulting chemical properties and final structural state. Full article
(This article belongs to the Special Issue Mathematical Modeling of Building Materials (Second Volume))
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