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Molecular modelling of cementitious materials: current progress and benefits
- Source :
- RILEM Technical Letters, RILEM Technical Letters, 2022, 7, pp.209-219. ⟨10.21809/rilemtechlett.2022.175⟩, RILEM Technical Letters, 7
- Publication Year :
- 2022
- Publisher :
- HAL CCSD, 2022.
-
Abstract
- Developing new sustainable concrete technology has become an urgent need, requiring faster and deeper insights into the fundamental mechanisms driving the cement hydration reactions. Molecular simulations have the potential to provide such understanding since the hydration reaction and the cement chemistry are particularly dominated by mechanisms at the atomic scale. In this letter, we review the application of two major approaches namely classical (including reactive) molecular dynamics simulations and density function theory calculations of cementitious materials. We give an overview of molecular simulations involving the major mineral and hydrate phases.<br />RILEM Technical Letters, 7<br />ISSN:25180231<br />ISSN:2518 -0231
- Subjects :
- Simulations
[SPI.GCIV]Engineering Sciences [physics]/Civil Engineering
[PHYS.PHYS.PHYS-ATOM-PH]Physics [physics]/Physics [physics]/Atomic Physics [physics.atom-ph]
[PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph]
Cement
Density functional theory
General Engineering
General Materials Science
Building and Construction
Molecular dynamics
Reactive molecular dynamics
[SPI.MAT]Engineering Sciences [physics]/Materials
Subjects
Details
- Language :
- English
- ISSN :
- 25180231
- Database :
- OpenAIRE
- Journal :
- RILEM Technical Letters, RILEM Technical Letters, 2022, 7, pp.209-219. ⟨10.21809/rilemtechlett.2022.175⟩, RILEM Technical Letters, 7
- Accession number :
- edsair.doi.dedup.....2932ba08022f4fc3d28aaa335dd3f567