TY - JOUR AU - Kunhi Mohamed, Aslam AU - Bouibes, Amine AU - Bauchy, Mathieu AU - Casar, Ziga PY - 2023/03/23 Y2 - 2024/03/28 TI - Molecular modelling of cementitious materials: current progress and benefits JF - RILEM Technical Letters JA - RILEM Tech Lett VL - 7 IS - SE - DO - 10.21809/rilemtechlett.2022.175 UR - https://letters.rilem.net/index.php/rilem/article/view/175 SP - 209-219 AB - <p>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.</p> ER -