Molecular modelling of cementitious materials: current progress and benefits
Open access
Date
2022-07-06Type
- Journal Article
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. Show more
Permanent link
https://doi.org/10.3929/ethz-b-000607298Publication status
publishedExternal links
Journal / series
RILEM Technical LettersVolume
Pages / Article No.
Publisher
RILEM PublicationsSubject
Cement; Molecular dynamics; Density functional theory; Reactive molecular dynamics; SimulationsMore
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