Molecular insight into the initial hydration of tricalcium aluminate.

ABSTRACT: Portland cement (PC) is ubiquitously used in construction for centuries, yet the elucidation of its early-age hydration remains a challenge. Understanding the initial hydration progress of tricalcium aluminate (C₃A) at molecular scale is thus crucial for tackling this challenge as it exhibits a proclivity for early-stage hydration and plays a pivotal role in structural build-up of cement colloids. Herein, we implement a series of ab-initio calculations to probe the intricate molecular interactions of C₃A during its initial hydration process. The C₃A surface exhibits remarkable chemical activity in promoting water dissociation, which in turn facilitates the gradual desorption of Ca ions through a metal-proton exchange reaction. The dissolution pathways and f

SUBMITTER: Ming X 

PROVIDER: S-EPMC10995194 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature