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Modeling and Simulations of Construction Materials
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Modeling and Simulations of Construction Materials

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 May 2023) | Viewed by 15633

Special Issue Editors

Dr. Zhidong Zhang

E-Mail Website
Guest Editor
Department of Civil, Environmental and Geomatic Engineering, ETH Zürich, Zurich ZH, Switzerland
Interests: mass transport in porous media; low-carbon cementitious materials; cement hydration
Dr. Bingbing Guo

E-Mail Website
Guest Editor
College of Civil Engineering, Xi'an University of Architecture and Technology, Xi'an, China
Interests: durability of concrete; corrosion control; active CO2 storage using concrete structures

Special Issue Information

Dear Colleagues,

In recent decades, the rapid development in numerical theories and computational techniques has greatly promoted the modeling and simulations of construction materials, including cementitious materials, wood, etc. Modeling methods, such as molecular dynamics simulation, multiscale modeling, thermodynamic modeling, reactive-transport modeling, deep learning, and so on, have already become powerful tools to simulate the modifications of construction materials (e.g., SCMs in cementitious systems, chemical admixtures in cement, multifunctional cementitious composites, high-performance cement-based material, functional wood scaffolds) and to investigate their performance (e.g., microstructures, mechanical properties, mass transport, chemical attack, corrosion, UV aging). Therefore, this Special Issue focuses on advances in the modeling and simulations of construction materials, and original research papers, communications, and reviews are all welcome.

Topics of interest include but are not limited to the following:

  • New modeling and simulations theories, techniques, methods, and applications in construction materials;
  • Applications of modeling and simulation in research and development of new and modified construction materials, e.g., SCMs in cementitious systems, new chemical admixtures, multifunctional and nano cementitious composites, high-performance cement-based materials;
  • Modeling and simulations to investigate chemical, physical, and mechanical properties of construction materials, including establishment of constitutive models;
  • Modeling and simulations in prediction of the performance of construction materials when subjected to physical and chemical actions, such as loads, thermal stress, and aggressive environment (i.e., water, chloride, carbon dioxide, sulfate, freeze/thaw, UV, etc.);
  • Applications of artificial intelligence in the design of construction materials and their performance prediction. 

Dr. Zhidong Zhang
Dr. Bingbing Guo
Guest Editors

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

  • construction materials
  • new modeling and simulations
  • cement-based materials
  • material design
  • performance prediction
  • artificial intelligence

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Published Papers (8 papers)

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Research

16 pages, 4614 KiB  
Article
Experimental Study and Numerical Analysis of Chloride Ion Diffusion in Hydrotalcite Concrete in Chloride Salt Environment
by Lina Zhou, Ying Cai and Cailong Ma
Materials 2023, 16(19), 6349; https://doi.org/10.3390/ma16196349 - 22 Sep 2023
Cited by 3 | Viewed by 1186
Abstract
Hydrotalcite, known as layered double hydroxides (LDHs), is a new type of admixture used to delay the corrosion of reinforcement. The aim of this study was to investigate the chloride ion diffusion behavior of C30 concrete with varying amounts of calcined hydrotalcite (0%, [...] Read more.
Hydrotalcite, known as layered double hydroxides (LDHs), is a new type of admixture used to delay the corrosion of reinforcement. The aim of this study was to investigate the chloride ion diffusion behavior of C30 concrete with varying amounts of calcined hydrotalcite (0%, 2%, 4% and 6%) in a chloride salt environment. The NT-Build 443 test was adopted to characterize the one-dimensional accelerated chloride ion penetration of concrete. The distribution of chloride ion concentration in hydrotalcite concrete with different mix proportions immersed in sodium chloride solution for 30 days and 60 days was determined, and the chloride ion diffusion coefficient and surface chloride ion concentration were fitted based on Fick’s second law to establish the chloride ion diffusion model considering the influence of multiple factors. This model was validated using COMSOL Multiphysics finite element software. The results show that concrete mixed with LDHs can meet its compressive strength requirements and that the resistance of concrete with 2% calcined hydrotalcite to chloride ion penetration is the best with a 19.6% increase in the 30-day chloride ion penetration coefficient. The chloride ion diffusion process under chloride salt immersion conditions is in accordance with Fick’s second law. The chloride ion concentrations calculated with COMSOL software and the test results are in good agreement, which verifies the reliability of the chloride ion diffusion model. Full article
(This article belongs to the Special Issue Modeling and Simulations of Construction Materials)
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15 pages, 8326 KiB  
Article
Effect of Rolling Resistance Model Parameters on 3D DEM Modeling of Coarse Sand Direct Shear Test
by Mohamed Amine Benmebarek and Majid Movahedi Rad
Materials 2023, 16(5), 2077; https://doi.org/10.3390/ma16052077 - 3 Mar 2023
Cited by 4 | Viewed by 2022
Abstract
This paper deals with the micro and macro behaviors of coarse sand inside a direct shear box during a geotechnical test. A 3D discrete element method (DEM) model of the direct shear of sand was performed using sphere particles to explore the ability [...] Read more.
This paper deals with the micro and macro behaviors of coarse sand inside a direct shear box during a geotechnical test. A 3D discrete element method (DEM) model of the direct shear of sand was performed using sphere particles to explore the ability of the rolling resistance linear contact model to reproduce this commonly used test considering real-size particles. The focus was on the effect of the interaction of the main contact model parameters and particle size on maximum shear stress, residual shear stress, and sand volume change. The performed model was calibrated and validated with experimental data and followed by sensitive analyses. It is shown that the stress path can be reproduced appropriately. For a high coefficient of friction, the peak shear stress and volume change during the shearing process were mainly affected by increasing the rolling resistance coefficient. However, for a low coefficient of friction, shear stress and volume change were marginally affected by the rolling resistance coefficient. As expected, varying the friction and rolling resistance coefficients was found to have less influence on the residual shear stress. Full article
(This article belongs to the Special Issue Modeling and Simulations of Construction Materials)
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13 pages, 4032 KiB  
Article
Brownian Motion Simulation for Estimating Chloride Diffusivity of Cement Paste
by Congyan Zhang, Xiang Li, Feng Chen, Xudong Wang and Jianjun Zheng
Materials 2023, 16(5), 2002; https://doi.org/10.3390/ma16052002 - 28 Feb 2023
Viewed by 1587
Abstract
Chloride ion diffusion properties are important factors that affect the durability of cementitious materials. Researchers have conducted much exploration in this field, both experimentally and theoretically. Numerical simulation techniques have been greatly improved as theoretical methods and testing techniques have been updated. Researchers [...] Read more.
Chloride ion diffusion properties are important factors that affect the durability of cementitious materials. Researchers have conducted much exploration in this field, both experimentally and theoretically. Numerical simulation techniques have been greatly improved as theoretical methods and testing techniques have been updated. Researchers have modeled cement particles mostly as circular shapes, simulated the diffusion of chloride ions, and derived chloride ion diffusion coefficients in two-dimensional models. In this paper, a three-dimensional random walk method based on Brownian motion is employed to evaluate the chloride ion diffusivity of cement paste with the use of numerical simulation techniques. Unlike previous simplified two-dimensional or three-dimensional models with restricted walks, this is a true three-dimensional simulation technique that can visually represent the cement hydration process and the diffusion behavior of chloride ions in cement paste. During the simulation, the cement particles were reduced to spheres, which were randomly distributed in a simulation cell with periodic boundary conditions. Brownian particles were then dropped into the cell and permanently captured if their initial position in the gel fell. Otherwise, a sphere tangential to the nearest cement particle was constructed, with the initial position as the center. Then, the Brownian particles randomly jumped to the surface of this sphere. The process was repeated to derive the average arrival time. In addition, the diffusion coefficient of chloride ions was deduced. The effectiveness of the method was also tentatively confirmed by the experimental data. Full article
(This article belongs to the Special Issue Modeling and Simulations of Construction Materials)
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15 pages, 2608 KiB  
Article
On the Use of Multi-Step Dies for Improving the Performance against Hydrogen Embrittlement of Cold Drawn Prestressing Steel Wires
by Jesús Toribio and Miguel Lorenzo
Materials 2022, 15(24), 9085; https://doi.org/10.3390/ma15249085 - 19 Dec 2022
Cited by 2 | Viewed by 1560
Abstract
The main cause of in-service failure of cold drawn wires in aggressive environments is hydrogen embrittlement (HE). The non-uniform plastic strains and residual stresses generated after cold drawing play a significant role in the matter of HE susceptibility of prestressing steels. In this [...] Read more.
The main cause of in-service failure of cold drawn wires in aggressive environments is hydrogen embrittlement (HE). The non-uniform plastic strains and residual stresses generated after cold drawing play a significant role in the matter of HE susceptibility of prestressing steels. In this paper, a new and innovative design of the drawing scheme is developed, geared towards the reduction in both manufacturing-induced residual stresses and plastic strains. To achieve this goal, three innovative cold drawing chains (consisting in diverse multi-step dies where multiple diameter reductions are progressively carried out in a single die) are numerically simulated by the finite element (FE) method. From the residual stress and plastic strain fields revealed from FE numerical simulations, hydrogen accumulation for diverse times of exposure is obtained by means of FE simulations of the hydrogen diffusion assisted by stress and strains. Thus, an estimation of the HE susceptibility of the cold drawn wires after each process was obtained. Results reveal that cold drawn wire using multi-step dies exhibits lower stress and strain states nearby the wire surface. This reduction causes a decrease in the hydrogen concentration at the prospective damage zones, thereby improving the performance of the prestressing steel wires in hydrogenating environments promoting HE. Thus, the optimal wire drawing process design is carried out using special dies with several reductions per die. Full article
(This article belongs to the Special Issue Modeling and Simulations of Construction Materials)
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11 pages, 3559 KiB  
Article
Effect of Sleeper-Ballast Particle Contact on Lateral Resistance of Concrete Sleepers in Ballasted Railway Tracks
by Jafar Chalabii, Majid Movahedi Rad, Ebrahim Hadizadeh Raisi and Reza Esfandiari Mehni
Materials 2022, 15(21), 7508; https://doi.org/10.3390/ma15217508 - 26 Oct 2022
Cited by 4 | Viewed by 2248
Abstract
Although a sleeper makes a great contribution to the lateral resistance of ballasted tracks, in this regard, limited studies have been carried out on the effect of its contact surface with ballast aggregates. The current paper is dedicated to evaluating the effect of [...] Read more.
Although a sleeper makes a great contribution to the lateral resistance of ballasted tracks, in this regard, limited studies have been carried out on the effect of its contact surface with ballast aggregates. The current paper is dedicated to evaluating the effect of sleeper shape on the lateral resistance of ballasted track through discrete element modelling (DEM). For this purpose, firstly, a DEM model was validated based on the experimental results. Then, a sensitivity analysis was undertaken on the effect of the different contact areas that a standard concrete sleeper faces with the crib, shoulder and underlying ballast aggregates on lateral resistance of a single sleeper. As the main result of the current study, a high accurate regression equation for constant weight 319.2 kg and constant density 2500 kg/m3 of the sleepers was fitted between different sleeper contact areas and the maximum lateral resistance of a concrete sleeper for 3.5 mm lateral displacement in ballasted railway tracks. The obtained results showed that the effect of the sleeper’s head area compared to the underlying area of the sleeper and the head area of the sleeper compared to the sleeper’s side area in terms of lateral resistance are 8.2 times and 14.5 times more, respectively. Full article
(This article belongs to the Special Issue Modeling and Simulations of Construction Materials)
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14 pages, 3508 KiB  
Article
Effects of CO2 Concentration and the Uptake on Carbonation of Cement-Based Materials
by Qi Yu, Bingbing Guo and Changjiang Li
Materials 2022, 15(18), 6445; https://doi.org/10.3390/ma15186445 - 16 Sep 2022
Cited by 3 | Viewed by 1887
Abstract
Carbonation seriously deteriorates the durability of existing reinforced concrete structures. In this study, a thermodynamic model is used to investigate the carbonation reactions in cement-based materials. The effects of the concentration and amounts of CO2 on the carbonation behaviors of mortar are [...] Read more.
Carbonation seriously deteriorates the durability of existing reinforced concrete structures. In this study, a thermodynamic model is used to investigate the carbonation reactions in cement-based materials. The effects of the concentration and amounts of CO2 on the carbonation behaviors of mortar are discussed. The simulation results show that the mechanisms of the carbonation reaction of cement-based materials at different CO2 concentrations may be different. Nearly all of the hydrate phases have a corresponding CO2 concentration threshold, above which the corresponding carbonation reaction can be triggered. The thresholds of the C-S-H phases with different Ca/Si ratios are different. The calculation results also show that the phase assemblages in cement paste after being completely air-carbonated, primarily consist of a low-Ca/Si ratio C-S-H, strätlingite, CaCO3 and CaSO4. The pH of the pore solution exhibits a significant decrease when a higher Ca/Si ratio C-S-H phase is completely decalcified into a lower Ca/Si ratio C-S-H phase, by increasing the CO2 uptake. Additionally, the experimental results and the previously published investigations are used to validate the simulation results. Full article
(This article belongs to the Special Issue Modeling and Simulations of Construction Materials)
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20 pages, 5683 KiB  
Article
Prediction of Mechanical Behaviours of FRP-Confined Circular Concrete Columns Using Artificial Neural Network and Support Vector Regression: Modelling and Performance Evaluation
by Pang Chen, Hui Wang, Shaojun Cao and Xueyuan Lv
Materials 2022, 15(14), 4971; https://doi.org/10.3390/ma15144971 - 17 Jul 2022
Cited by 10 | Viewed by 2054
Abstract
The prediction and control of the mechanical behaviours of fibre-reinforced polymer (FRP)-confined circular concrete columns subjected to axial loading are directly related to the safety of the structures. One challenge in building a mechanical model is understanding the complex relationship between the main [...] Read more.
The prediction and control of the mechanical behaviours of fibre-reinforced polymer (FRP)-confined circular concrete columns subjected to axial loading are directly related to the safety of the structures. One challenge in building a mechanical model is understanding the complex relationship between the main parameters affecting the phenomenon. Artificial intelligence (AI) algorithms can overcome this challenge. In this study, 298 test data points were considered for FRP-confined circular concrete columns. Six parameters, such as the diameter-to-fibre thickness ratio (D/t) and the tensile strength of the FRP (ffrp) were set as the input sets. The existing models were compared with the test data. In addition, artificial neural networks (ANNs) and support vector regression (SVR) were used to predict the mechanical behaviour of FRP-confined circular concrete columns. The study showed that the predictive accuracy of the compressive strength in the existing models was higher than the peak compressive strain for the high dispersion of material deformation. The predictive accuracy of the ANN and SVR was higher than that of the existing models. The ANN and SVR can predict the compressive strength and peak compressive strain of FRP-confined circular concrete columns and can be used to predict the mechanical behaviour of FRP-confined circular concrete columns. Full article
(This article belongs to the Special Issue Modeling and Simulations of Construction Materials)
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14 pages, 4164 KiB  
Article
Nondestructive Monitoring Hydration of Belite Calcium Sulfoaluminate Cement by EIS Measurement
by Lin Chi, Mian Wang, Zhuolin Wang, Zhenming Li, Bin Peng and Junjie Li
Materials 2022, 15(13), 4433; https://doi.org/10.3390/ma15134433 - 23 Jun 2022
Cited by 4 | Viewed by 2066
Abstract
In this study, the impact of water-to-cement (w/c) ratios of belite calcium sulfoaluminate cement (BCSA) on the hydration kinetics and the electrochemical impedance spectroscopy (EIS) parameters is studied. According to the analysis of classic hydration measurements, such as calorimetry [...] Read more.
In this study, the impact of water-to-cement (w/c) ratios of belite calcium sulfoaluminate cement (BCSA) on the hydration kinetics and the electrochemical impedance spectroscopy (EIS) parameters is studied. According to the analysis of classic hydration measurements, such as calorimetry tests, chemical shrinkage content, and chemically bound water content, it can be concluded that a higher w/c ratio clearly accelerates the hydration of BCSA cement paste. The electrical resistivity of BCSA0.35 cement paste is more than 4.5 times that of BCSA0.45 and BCSA0.5, due to the gradually densified micropore structure blocking the electrical signal transmission rather than the free charged-ion content. The porosity of BCSA0.5 is 27.5% higher than that of BCSA0.35 and 7.8% higher than that of BCSA0.45, which proves the resistivity is clearly related to the variation in microstructure, especially for the porosity and pore size distribution. The novelty of this study is the linear regression with logarithm terms of electrical resistivity and classic hydration parameters such as chemical shrinkage, cumulative hydration heat, and chemically bound water is established to extend the classical expression of cement hydration degree. It indicates that the electrochemical impedance spectroscopy can be taken as a nondestructive testing measurement to real-time monitor the cement hydration process of cement-based materials. Full article
(This article belongs to the Special Issue Modeling and Simulations of Construction Materials)
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