Title:
Unraveling the Mechanisms of Calcium Aluminosilicate (CAS) Glass Dissolution
Author(s):
Luis Ruiz Pestana
Publication:
Web Session
Volume:
ws_F23_LuisPestana.pdf
Issue:
Appears on pages(s):
Keywords:
DOI:
Date:
10/29/2023
Abstract:
The main reactive phases of many supplementary cementitious materials (SCMs), such as fly ash or ground granulated blast furnace slag, are made of calcium aluminosilicate (CAS) glasses. Because of the high structural and compositional heterogeneity of actual SCMs, understanding the mechanisms underlying their reactivity remains challenging, which has hindered the discovery and/or design of new and better SCMs. CAS glasses synthesized under controlled laboratory conditions therefore provide an excellent platform to understand the performance of SCMs, in particular the relationships between chemical composition, structure, and reactivity. In this talk, I will discuss how we are using a variety of simulation techniques covering multiple time and length scales, which include ab initio molecular dynamics (AIMD), classical and reactive molecular dynamics (MD), as well as kinetic Monte Carlo (KMC) simulations, to understand the mechanisms that can explain how the chemical composition of calcium aluminosilicate (CAS) glasses defines their dissolution kinetics and reactivity. During the talk, I will emphasize how the simulations can complement experimental measurements, and vice versa to gain a multiscale, mechanistic, and quantitative understanding.