Molecular modelling of cementitious materials: current progress and benefits

RILEM Technical Letters

article

Aslam Kunhi Mohamed¹  Amine Bouibes²  Mathieu Bauchy³  Ziga Casar⁴ 

[1] Institute for Building Materials;INSA Toulouse;University of California Los Angeles;EPFL

关键词: Cement;    Molecular dynamics;    Density functional theory;    Reactive molecular dynamics;    Simulations;   

DOI  :  10.21809/rilemtechlett.2022.175

学科分类：社会科学、人文和艺术（综合）

来源: RILEM Publications SARL

【 摘 要 】

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.

【 授权许可】

CC BY