We are pleased to announce that the next ROC&TOK webinar will take place on June 6th, 2024 at 3PM CEST/Paris Time and will be one hour long (30-minute presentation + 30-minute interaction). The registration for this webinar is free.
Speaker: Prof. Aslam Kunhi Mohamed, Indian Institute of Technology Madras, India
Hosts: Dr Prannoy Suraneni, University of Miami, United States and Prof. Karen Scrivener, EPFL, Switzerland
Title: Understanding cementitious system at the atomic level
Cement hydration is a very complex process involving multiphase reactions through dissolution-precipitation pathways. These reaction pathways are inherently characterized by molecular mechanisms at the solid-liquid interfaces. With the immediate need to make cementitious systems carbon neutral, there is a requirement to generate knowledge about these materials and mechanisms at the atomic level. However, such level of information is often not easily accessible with experiments. Thanks to recent advances in computational methods and resources, atomistic simulation techniques have become increasingly accurate and are now extensively applied to investigate such mechanisms as well as some of the atomic level features of cementitious materials. In this talk, application of atomistic simulation methods such as density functional theory calculations and molecular dynamics simulations (both classical and ab-initio ) in cementitious systems will be discussed. With the help of a few examples, the relevance of such calculations as to how it can actually generate the essential knowledge towards better understanding of cement hydration reactions and related mechanisms will also be discussed.
Reference: Molecular modelling of cementitious materials: current progress and benefits A. Kunhi Mohamed, A Bouibes, M Bauchy, Z Casar - RILEM Technical Letters, 2022
