A potential C-S-H nucleation mechanism: atomistic simulations of the portlandite to C-S-H transformation

نویسندگان

چکیده

The nucleation of the C-S-H gel is a complex process, key to controlling hydration kinetics and microstructure development cement. In this paper, mechanism for crystallization step during non-classical proposed explored by atomistic simulation methods. portlandite precursor monolayers undergo chemically induced transformation condensation silicate dimmers, forming monolayers. We studied DFT nudged elastic band structural from bulk tobermorite-like calcium hydroxide polymorph, reaction at surface. Then, both processes are together, investigating topochemical monolayer room conditions using targeted molecular dynamics umbrella sampling Comparing free energy process with thermodynamic data we conclude that potential path formation.

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ژورنال

عنوان ژورنال: Cement and Concrete Research

سال: 2022

ISSN: ['0008-8846', '1873-3948']

DOI: https://doi.org/10.1016/j.cemconres.2022.106965