Molecular Simulation of Cement-Based Materials and Their Properties
Hydrated cement is one of the complex composite systems due to the presence of multi-scale phases with varying morphologies. Calcium silicate hydrate, which is the principal binder phase in the hydrated cement, is responsible for the stiffness, strength, and durability of Portland cement concrete. T...
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| Format: | Article |
| Language: | English |
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Elsevier
2022-08-01
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| Series: | Engineering |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2095809921003490 |
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| author | Ashraf A. Bahraq Mohammed A. Al-Osta Omar S. Baghabra Al-Amoudi I.B. Obot Mohammed Maslehuddin Habib-ur-Rehman Ahmed Tawfik A. Saleh |
| author_facet | Ashraf A. Bahraq Mohammed A. Al-Osta Omar S. Baghabra Al-Amoudi I.B. Obot Mohammed Maslehuddin Habib-ur-Rehman Ahmed Tawfik A. Saleh |
| author_sort | Ashraf A. Bahraq |
| collection | DOAJ |
| description | Hydrated cement is one of the complex composite systems due to the presence of multi-scale phases with varying morphologies. Calcium silicate hydrate, which is the principal binder phase in the hydrated cement, is responsible for the stiffness, strength, and durability of Portland cement concrete. To understand the mechanical and durability behavior of concrete, it is important to investigate the interactions of hydrated cement phases with other materials at the nanoscale. In this regard, the molecular simulation of cement-based materials is an effective approach to study the properties and interactions of the cement system at the fundamental scale. Recently, many studies have been published regarding atomistic simulations to investigate the cement phases to define/explain the microscopic physical and chemical properties, thereby improving the macroscopic performance of hardened binders. The research in molecular simulation of cementitious systems involves researchers with multidisciplinary backgrounds, mainly in two areas: ① cement chemistry, where the hydration reactions govern most of the chemical and physical properties at the atomic scale; and ② computational materials science and engineering, where the bottom-up approach is required. The latter approach is still in its infancy, and as such, a study of the prevailing knowledge is useful, namely through an exhaustive literature review. This state-of-the-art report provides a comprehensive survey on studies that were conducted in this area and cites the important findings. |
| first_indexed | 2024-04-12T03:15:05Z |
| format | Article |
| id | doaj.art-24e42270b9b147e08ca004769b00fe1e |
| institution | Directory Open Access Journal |
| issn | 2095-8099 |
| language | English |
| last_indexed | 2024-04-12T03:15:05Z |
| publishDate | 2022-08-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Engineering |
| spelling | doaj.art-24e42270b9b147e08ca004769b00fe1e2022-12-22T03:50:13ZengElsevierEngineering2095-80992022-08-0115165178Molecular Simulation of Cement-Based Materials and Their PropertiesAshraf A. Bahraq0Mohammed A. Al-Osta1Omar S. Baghabra Al-Amoudi2I.B. Obot3Mohammed Maslehuddin4Habib-ur-Rehman Ahmed5Tawfik A. Saleh6Department of Civil and Environmental Engineering, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi ArabiaDepartment of Civil and Environmental Engineering, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia; Interdisciplinary Research Center for Construction and Building Materials, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi ArabiaDepartment of Civil and Environmental Engineering, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia; Interdisciplinary Research Center for Construction and Building Materials, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi ArabiaInterdisciplinary Research Center for Advanced Materials, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi ArabiaInterdisciplinary Research Center for Construction and Building Materials, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi ArabiaDepartment of Civil and Environmental Engineering, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi ArabiaInterdisciplinary Research Center for Advanced Materials, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia; Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia; Correspondence author.Hydrated cement is one of the complex composite systems due to the presence of multi-scale phases with varying morphologies. Calcium silicate hydrate, which is the principal binder phase in the hydrated cement, is responsible for the stiffness, strength, and durability of Portland cement concrete. To understand the mechanical and durability behavior of concrete, it is important to investigate the interactions of hydrated cement phases with other materials at the nanoscale. In this regard, the molecular simulation of cement-based materials is an effective approach to study the properties and interactions of the cement system at the fundamental scale. Recently, many studies have been published regarding atomistic simulations to investigate the cement phases to define/explain the microscopic physical and chemical properties, thereby improving the macroscopic performance of hardened binders. The research in molecular simulation of cementitious systems involves researchers with multidisciplinary backgrounds, mainly in two areas: ① cement chemistry, where the hydration reactions govern most of the chemical and physical properties at the atomic scale; and ② computational materials science and engineering, where the bottom-up approach is required. The latter approach is still in its infancy, and as such, a study of the prevailing knowledge is useful, namely through an exhaustive literature review. This state-of-the-art report provides a comprehensive survey on studies that were conducted in this area and cites the important findings.http://www.sciencedirect.com/science/article/pii/S2095809921003490Atomistic simulationMolecular dynamicsCement phasesHydration productsNanoengineering |
| spellingShingle | Ashraf A. Bahraq Mohammed A. Al-Osta Omar S. Baghabra Al-Amoudi I.B. Obot Mohammed Maslehuddin Habib-ur-Rehman Ahmed Tawfik A. Saleh Molecular Simulation of Cement-Based Materials and Their Properties Engineering Atomistic simulation Molecular dynamics Cement phases Hydration products Nanoengineering |
| title | Molecular Simulation of Cement-Based Materials and Their Properties |
| title_full | Molecular Simulation of Cement-Based Materials and Their Properties |
| title_fullStr | Molecular Simulation of Cement-Based Materials and Their Properties |
| title_full_unstemmed | Molecular Simulation of Cement-Based Materials and Their Properties |
| title_short | Molecular Simulation of Cement-Based Materials and Their Properties |
| title_sort | molecular simulation of cement based materials and their properties |
| topic | Atomistic simulation Molecular dynamics Cement phases Hydration products Nanoengineering |
| url | http://www.sciencedirect.com/science/article/pii/S2095809921003490 |
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