Reactivity of Different Crystalline Surfaces of C3S During Early Hydration by the Atomistic Approach

Early hydration of tricalcium silicate (C3S) has received great attention over the years due to the increased use of composite cement with a reduced number of clinker phases, especially the addition of what should be very reactive C3S to guarantee early strength. Although many mechanisms have been p...

Full description

Saved in:
Bibliographic Details
Published in:Materials 2019-05, Vol.12 (9), p.1514
Main Authors: Salah Uddin, K., Middendorf, Bernhard
Format: Article
Language:English
Subjects:
Bias
Calcium
Carbon dioxide
Cement hydration
Clinker
Crystal structure
Crystallinity
Dissolution
Energy
Geometry
Hydration
Investigations
Mechanical properties
Polymerization
Reactivity
Simulation
Strong interactions (field theory)
Tessellation
Tricalcium silicate
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Early hydration of tricalcium silicate (C3S) has received great attention over the years due to the increased use of composite cement with a reduced number of clinker phases, especially the addition of what should be very reactive C3S to guarantee early strength. Although many mechanisms have been proposed, the dissolution of polygonal C3S at the material interface is not yet fully understood. Over the last decade, computational methods have been developed to describe the reaction in the cementitious system. This paper proposes an atomistic insight into the early hydration and the dissolution mechanism of calcium from different crystalline planes of C3S using reactive force field (ReaxFF) combined with metadynamics (metaD). The reactivity and thermodynamic stability of different crystal planes were calculated from the dissolution profile of calcium during hydration at 298 K. The simulation results, clearly describe the higher reactivity of ( 0 1 ¯ 1 ¯ ), (011), (100), and ( 1 ¯ 00 ) surfaces of C3S due to the strong interaction with the water, whereas, the dissolution profile explains the lower reactivity of ( 1 ¯ 1 ¯ 0 ), (110), ( 0 1 ¯ 0 ) and the effect of water tessellation on the (001), (010) planes.
ISSN:1996-1944
1996-1944
DOI:10.3390/ma12091514