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

Deadline for manuscript submissions: closed (10 January 2023) | Viewed by 28427

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Dr. Neven Ukrainczyk

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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 includes:

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 one hand, smeared-out deterministic and probabilistic models, mostly simple analytical and sometimes numerical, 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 are accepted in the form of research articles and critical reviews.

Dr. Neven Ukrainczyk
Guest Editor

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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.

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Keywords

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

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Published Papers (11 papers)

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Research

43 pages, 15194 KiB

Open AccessArticle

The Influence of Chemical Activity Models on the Description of Ion Transport through Micro-Structured Cementitious Materials

by Krzysztof Szyszkiewicz-Warzecha, Grażyna Wilczek-Vera, Andrzej Lewenstam, Anna Górska, Jacek Tarasiuk and Robert Filipek

Materials 2023, 16(3), 1116; https://doi.org/10.3390/ma16031116 - 28 Jan 2023

Cited by 3 | Viewed by 1899

Abstract

The significance of ion activity in transport through a porous concrete material sample with steel rebar in its center and bathing solution is presented. For the first time, different conventions and models of ion activity are compared in their significance and influence on the ion fluxes. The study closes an interpretational gap between ion activity in a stand-alone (stagnant) electrolyte solution and ion transport (dynamic) through concrete pores. Ionic activity models developed in stationary systems, namely, the Debye–Hückel (DH), extended DH, Davies, Truesdell–Jones, and Pitzer models, were used for modeling the transport of ions driven through the activity gradient. The activities of ions are incorporated into a frame of the Nernst–Planck–Poisson (NPP) equations. Calculations were done with COMSOL software for a real concrete microstructure determined by X-ray computed tomography. The concentration profiles of four ions (Na⁺, Cl⁻, K⁺, OH⁻), the ionic strength, and the electric potential in mortar (with pores) and concrete samples (with aggregates and pores) are presented and compared. The Pitzer equation gave the most reliable results for all systems studied. The difference between the concentration profiles calculated with this equation and with the assumption of the ideality of the solution is negligible while the potential profiles are clearly distinguishable. Full article

(This article belongs to the Special Issue Mathematical Modeling of Building Materials)

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22 pages, 6172 KiB

Open AccessEditor’s ChoiceArticle

Thermodynamic Modeling and Experimental Validation of Acetic Acid Attack on Hardened Cement Paste: Effect of Silica Fume

by Felix Berger, Andreas Bogner, Astrid Hirsch, Neven Ukrainczyk, Frank Dehn and Eduardus Koenders

Materials 2022, 15(23), 8355; https://doi.org/10.3390/ma15238355 - 24 Nov 2022

Cited by 8 | Viewed by 1652

Abstract

Concrete structures are increasingly becoming exposed to organic acid attack conditions, such as those found in agriculture and food-related industries. This paper aims to experimentally verify the thermodynamic modeling of cement pastes under acetic acid attack. For this, a modeling approach implemented in IPHREEQC via Matlab is described, and results are compared with measured pH and compositions of equilibrated solutions (MP-AES) as well as unreacted/precipitated solids (XRF, XRD and STA) for a wide range of acid concentrations. The 11% replacement of cement by silica fume (SF) led to a 60 or 70% reduction (measured or modeled, respectively) of Portlandite content in the hardened cement paste due to the pozzolanic reaction resulting in higher content of CSH phases, which has effects on the progression of dissolution processes and a resulting pH with increased acid concentrations. Considering that no fitting parameter was used, the model predictions showed good agreement with measured values of pH, dissolved ion concentrations and composition of the remaining (degraded) solids overall. The discrepancies here were more pronounced at very high acid concentrations (equilibrium pH < ~4), i.e., after the full dissolution of hydrate phases due to limitations in the model used to describe Al-, Si- and Fe-gel phases and/or identified experimental challenges in precipitation of calcium and aluminum acetate hydrates. Full article

(This article belongs to the Special Issue Mathematical Modeling of Building Materials)

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13 pages, 4286 KiB

Open AccessEditor’s ChoiceArticle

Dissolution of β-C₂S Cement Clinker: Part 2 Atomistic Kinetic Monte Carlo (KMC) Upscaling Approach

by Mohammadreza Izadifar, Neven Ukrainczyk, Khondakar Mohammad Salah Uddin, Bernhard Middendorf and Eduardus Koenders

Materials 2022, 15(19), 6716; https://doi.org/10.3390/ma15196716 - 27 Sep 2022

Cited by 17 | Viewed by 2469

Abstract

Cement clinkers containing mainly belite (β-C₂S as a model crystal), replacing alite, offer a promising solution for the development of environmentally friendly solutions to reduce the high level of CO₂ emissions in the production of Portland cement. However, the much lower reactivity of belite compared to alite limits the widespread use of belite cements. Therefore, this work presents a fundamental atomistic computational approach for comprehending and quantifying the mesoscopic forward dissolution rate of β-C₂S, applied to two reactive crystal facets of (100) and (

\bar{1} 00

). For this, an atomistic kinetic Monte Carlo (KMC) upscaling approach for cement clinker was developed. It was based on the calculated activation energies (ΔG*) under far-from-equilibrium conditions obtained by a molecular dynamic simulation using the combined approach of ReaxFF and metadynamics, as described in the Part 1 paper in this Special Issue. Thus, the individual atomistic dissolution rates were used as input parameters for implementing the KMC upscaling approach coded in MATLAB to study the dissolution time and morphology changes at the mesoscopic scale. Four different cases and 21 event scenarios were considered for the dissolution of calcium atoms (Ca) and silicate monomers. For this purpose, the (100) and (

\bar{1} 00

) facets of a β-C₂S crystal were considered using periodic boundary conditions (PBCs). In order to demonstrate the statistical nature of the KMC approach, 40 numerical realizations were presented. The major findings showed a striking layer-by-layer dissolution mechanism in the case of an ideal crystal, where the total dissolution rate was limited by the much slower dissolution of the silicate monomer compared to Ca. The introduction of crystal defects, namely cutting the edges at two crystal boundaries, increased the overall average dissolution rate by a factor of 519. Full article

(This article belongs to the Special Issue Mathematical Modeling of Building Materials)

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14 pages, 6431 KiB

Open AccessEditor’s ChoiceArticle

Dissolution of β-C₂S Cement Clinker: Part 1 Molecular Dynamics (MD) Approach for Different Crystal Facets

by Khondakar Mohammad Salah Uddin, Mohammadreza Izadifar, Neven Ukrainczyk, Eduardus Koenders and Bernhard Middendorf

Materials 2022, 15(18), 6388; https://doi.org/10.3390/ma15186388 - 14 Sep 2022

Cited by 6 | Viewed by 2219

Abstract

A major concern in the modern cement industry is considering how to minimize the CO₂ footprint. Thus, cements based on belite, an impure clinker mineral (CaO)₂SiO₂ (C₂S in cement chemistry notation), which forms at lower temperatures, is a promising solution to develop eco-efficient and sustainable cement-based materials, used in enormous quantities. The slow reactivity of belite plays a critical role, but the dissolution mechanisms and kinetic rates at the atomistic scale are not known completely yet. This work aims to understand the dissolution behavior of different facets of β-C₂S providing missing input data and an upscaling modeling approach to connect the atomistic scale to the sub-micro scale. First, a combined ReaxFF and metadynamics-based molecular dynamic approach are applied to compute the atomistic forward reaction rates (R_D) of calcium (Ca) and silicate species of (100) facet of β-C₂S considering the influence of crystal facets and crystal defects. To minimize the huge number of atomistic events possibilities, a generalized approach is proposed, based on the systematic removal of nearest neighbors’ crystal sites. This enables us to tabulate data on the forward reaction rates of most important atomistic scenarios, which are needed as input parameters to implement the Kinetic Monte Carlo (KMC) computational upscaling approach. The reason for the higher reactivity of the (100) facet compared to the (010) is explained. Full article

(This article belongs to the Special Issue Mathematical Modeling of Building Materials)

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17 pages, 16033 KiB

Open AccessArticle

Bond Behavior of a Bio-Aggregate Embedded in Cement-Based Matrix

by Saulo Rocha Ferreira, Rodolfo Giacomim Mendes de Andrade, Gabriele Melo de Andrade, Olga Maria Oliveira de Araújo, Ricardo Tadeu Lopes, Eduardo de Moraes Rego Fairbairn, Thiago Melo Grabois and Neven Ukrainczyk

Materials 2022, 15(17), 6151; https://doi.org/10.3390/ma15176151 - 5 Sep 2022

Cited by 2 | Viewed by 2890

Abstract

This paper investigates the bond behavior between a bio-aggregate and a cement-based matrix. The experimental evaluation comprised physical, chemical, image, and mechanical characterization of the bio-aggregate. The image analyses about the bio-aggregate’s outer structure provided first insights to understand the particularities of this newly proposed bio-aggregate for use in cementitious materials. A mineral aggregate (granitic rock), largely used as coarse aggregate in the Brazilian civil construction industry, was used as reference. The bond behavior of both aggregates was evaluated via pull-out tests. The results indicated that both aggregates presented a similar linear elastic branch up to each respective peak loads. The peak load magnitude of the mineral aggregate indicated a better chemical adhesion when compared to the bio-aggregate’s. The post-peak behavior, however, indicated a smoother softening branch for the bio-aggregate, corroborated by the microscopy image analyses. Although further investigation is required, the macaúba crushed endocarp was found to be a thriving bio-material to be used as bio-aggregate. Full article

(This article belongs to the Special Issue Mathematical Modeling of Building Materials)

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18 pages, 4424 KiB

Open AccessArticle

A Methodology for Optimizing the Calibration and Validation of Reactive Transport Models for Cement-Based Materials

by Mouadh Addassi, Victor Marcos-Meson, Wolfgang Kunther, Hussein Hoteit and Alexander Michel

Materials 2022, 15(16), 5590; https://doi.org/10.3390/ma15165590 - 15 Aug 2022

Cited by 4 | Viewed by 1620

Abstract

Reactive transport models are useful tools in the development of cement-based materials. The output of cement-related reactive transport models is primarily regarded as qualitative and not quantitative, mainly due to limited or missing experimental validation. This paper presents an approach to optimize the calibration process of reactive transport models for cement-based materials, using the results of several short-term experiments. A quantitative comparison of changes in the hydrate phases (measured using TGA and XRD) and exposure solution (measured using ICP-OES) was used to (1) establish a representative chemical model, limiting the number of hydrate phases and dissolved species, and (2) calibrate the transport processes by only modeling the initial tortuosity. A case study comprising the early age carbonation of cement is presented to demonstrate the approach. The results demonstrate that the inclusion of a microstructure model in our framework minimizes the impact of the initial tortuosity factor as a fitting parameter for the transport processes. The proposed approach increases the accuracy of reactive transport models and, thus, allowing for more realistic modeling of long-term exposure. Full article

(This article belongs to the Special Issue Mathematical Modeling of Building Materials)

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22 pages, 8605 KiB

Open AccessArticle

Predicting the Tensile Behaviour of Ultra-High Performance Fibre-Reinforced Concrete from Single-Fibre Pull-Out Tests

by Konstantin Hauch, Kasem Maryamh, Claudia Redenbach and Jürgen Schnell

Materials 2022, 15(14), 5085; https://doi.org/10.3390/ma15145085 - 21 Jul 2022

Cited by 6 | Viewed by 2399

Abstract

In this paper, a prediction model for the tensile behaviour of ultra-high performance fibre-reinforced concrete is proposed. It is based on integrating force contributions of all fibres crossing the crack plane. Piecewise linear models for the force contributions depending on fibre orientation and embedded length are fitted to force–slip curves obtained in single-fibre pull-out tests. Fibre characteristics in the crack are analysed in a micro-computed tomography image of a concrete sample. For more general predictions, a stochastic fibre model with a one-parametric orientation distribution is introduced. Simple estimators for the orientation parameter are presented, which only require fibre orientations in the crack plane. Our prediction method is calibrated to fit experimental tensile curves. Full article

(This article belongs to the Special Issue Mathematical Modeling of Building Materials)

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17 pages, 5003 KiB

Open AccessEditor’s ChoiceArticle

Dissolution of Portlandite in Pure Water: Part 2 Atomistic Kinetic Monte Carlo (KMC) Approach

by Mohammadreza Izadifar, Neven Ukrainczyk, Khondakar Mohammad Salah Uddin, Bernhard Middendorf and Eduardus Koenders

Materials 2022, 15(4), 1442; https://doi.org/10.3390/ma15041442 - 15 Feb 2022

Cited by 23 | Viewed by 3092

Abstract

Portlandite, as a most soluble cement hydration reaction product, affects mechanical and durability properties of cementitious materials. In the present work, an atomistic kinetic Monte Carlo (KMC) upscaling approach is implemented in MATLAB code in order to investigate the dissolution time and morphology changes of a hexagonal platelet portlandite crystal. First, the atomistic rate constants of individual Ca dissolution events are computed by a transition state theory equation based on inputs of the computed activation energies (ΔG*) obtained through the metadynamics computational method (Part 1 of paper). Four different facets (100 or

\bar{1} 00

, 010 or 0

\bar{1}

\bar{1} 10

1 \bar{1} 0

, and 001 or 00

\bar{1}

) are considered, resulting in a total of 16 different atomistic event scenarios. Results of the upscaled KMC simulations demonstrate that dissolution process initially takes place from edges, sides, and facets of 010 or 0

\bar{1}

0 of the crystal morphology. The steady-state dissolution rate for the most reactive facets (010 or 0

\bar{1} 0

) was computed to be 1.0443 mol/(s cm²); however, 0.0032 mol/(s cm²) for

\bar{1} 10

1 \bar{1} 0

, 2.672 × 10⁻⁷ mol/(s cm²) for 001 or 00

\bar{1}

, and 0.31 × 10⁻¹⁶ mol/(s cm²) for 100 or

\bar{1} 00

were represented in a decreasing order for less reactive facets. Obtained upscaled dissolution rates between each facet resulted in a huge (16 orders of magnitude) difference, reflecting the importance of crystallographic orientation of the exposed facets. Full article

(This article belongs to the Special Issue Mathematical Modeling of Building Materials)

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13 pages, 6985 KiB

Open AccessEditor’s ChoiceArticle

Dissolution of Portlandite in Pure Water: Part 1 Molecular Dynamics (MD) Approach

by Khondakar Mohammad Salah Uddin, Mohammadreza Izadifar, Neven Ukrainczyk, Eduardus Koenders and Bernhard Middendorf

Materials 2022, 15(4), 1404; https://doi.org/10.3390/ma15041404 - 14 Feb 2022

Cited by 14 | Viewed by 3328

Abstract

The current contribution proposes a multi-scale bridging modeling approach for the dissolution of crystals to connect the atomistic scale to the (sub-) micro-scale. This is demonstrated in the example of dissolution of portlandite, as a relatively simple benchmarking example for cementitious materials. Moreover, dissolution kinetics is also important for other industrial processes, e.g., acid gas absorption and pH control. In this work, the biased molecular dynamics (metadynamics) coupled with reactive force field is employed to calculate the reaction path as a free energy surface of calcium dissolution at 298 K in water from the different crystal facets of portlandite. It is also explained why the reactivity of the (010), (100), and (1

\bar{1}

0) crystal facet is higher compared to the (001) facet. In addition, the influence of neighboring Ca crystal sites arrangements on the atomistic dissolution rates is explained as necessary scenarios for the upscaling. The calculated rate constants of all atomistic reaction scenarios provided an input catalog ready to be used in an upscaling kinetic Monte Carlo (KMC) approach. Full article

(This article belongs to the Special Issue Mathematical Modeling of Building Materials)

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16 pages, 44311 KiB

Open AccessArticle

Dynamic Characteristics and Damage Constitutive Model of Mudstone under Impact Loading

by Ruihe Zhou, Hua Cheng, Haibing Cai, Xiaojian Wang, Longhui Guo and Xianwen Huang

Materials 2022, 15(3), 1128; https://doi.org/10.3390/ma15031128 - 31 Jan 2022

Cited by 10 | Viewed by 2473

Abstract

The mechanical response characteristics of mudstone from the ingate roadway of the west ventilation shaft in Yuandian No. 2 coal mine, Huaibei City, Anhui Province, China to dynamic loads were quantified in single- and cyclic-impact compression tests, using the split-Hopkinson pressure bar test device. The dynamic stress–strain relationships and the failure characteristics of mudstone samples under different impact loads were analyzed systematically. Considering the “rate effect” of the mudstone dynamic strength, the dynamic strength criterion of mudstone was proposed, and the dynamic damage constitutive model of mudstone was established, based on the statistical damage theory. In response to single-impact loads, with increasing impact pressure, the mudstone peak stress and strain gradually increased, and the peak stress and average strain rate increased nonlinearly. In response to cyclic-impact loads, with an increasing number of impacts, the mudstone peak stress first increased and then decreased, and the peak strain increased gradually. With increasing impact pressure, the number of impacts to the samples’ failure decreased gradually. By parameter identification and comparative analysis of the test results, the proposed dynamic damage constitutive model of mudstone was validated. The model can be used for stability analysis of roadway-surrounding rock under dynamic loads. Full article

(This article belongs to the Special Issue Mathematical Modeling of Building Materials)

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24 pages, 39464 KiB

Open AccessArticle

Probabilistic Finite Element Modeling of Textile Reinforced SHCC Subjected to Uniaxial Tension

by Iurie Curosu, Amr Omara, Ameer Hamza Ahmed and Viktor Mechtcherine

Materials 2021, 14(13), 3631; https://doi.org/10.3390/ma14133631 - 29 Jun 2021

Cited by 4 | Viewed by 2174

Abstract

The paper presents a finite element investigation of the effect of material composition and the constituents’ interaction on the tensile behavior of strain-hardening cement-based composites (SHCC) both with and without textile reinforcement. The input material parameters for the SHCC and continuous reinforcement models, as well for their bond, were adopted from reference experimental investigations. The textile reinforcement was discretized by truss elements in the loaded direction only, with the constitutive relationships simulating a carbon and a polymer textile, respectively. For realistic simulation of macroscopic tensile response and multiple cracking patterns in hybrid fiber-reinforced composites subjected to tension, a multi-scale and probabilistic approach was adopted. SHCC was simulated using the smeared crack model, and the input constitutive law reflected the single-crack opening behavior. The probabilistic definition and spatial fluctuation of matrix strength and tensile strength of the SHCC enabled realistic multiple cracking and fracture localization within the loaded model specimens. Two-dimensional (2D) simulations enabled a detailed material assessment with reasonable computational effort and showed adequate accuracy in predicting the experimental findings in terms of macroscopic stress–strain properties, extent of multiple cracking, and average crack width. Besides material optimization, the model is suitable for assessing the strengthening performance of hybrid fiber-reinforced composites on structural elements. Full article

(This article belongs to the Special Issue Mathematical Modeling of Building Materials)

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