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Atomistic Dissolution of β-C2S Cement Clinker Crystal Surface: Part 1 Molecular Dynamics (MD) Approach
https://orcid.org/http://orcid.org/0000-0001-8902-8568
https://orcid.org/http://orcid.org/0000-0002-8153-4834
https://orcid.org/http://orcid.org/0000-0003-4122-0547
https://orcid.org/http://orcid.org/0000-0001-8664-2554
https://orcid.org/http://orcid.org/0000-0001-7032-4885
The major concern of the modern cement industry is to minimize the CO2 footprint. Thus cement based on belite, an impure clinker mineral (CaO)2SiO2 (C2S in cement chemistry notation), which forms at lower temperatures, is a promising solution to develop eco-efficient and sustainable cement-based materials, used in enormous quantities. However, the slow reactivity of belite limits its application. To understand the reasons behind, dissolution mechanisms and kinetic rates at the atomistic scale provide fundamental insights. This work aims to understand the dissolution behaviour of different surfaces of β-C2S providing missing input data and an upscaling modeling approach to connect the atomistic scale to sub-micro scale. First, a combined ReaxFF and metadynamics-based molecular dynamic approach are applied to compute the atomistic forward reaction rates (RD) of calcium (Ca) and silicate species of (100) surface of β-C2S considering the influence of crystal surfaces and crystal defects. To minimize the enormous number of atomistic events possibilities, a generalized approach is proposed, based on the systematic removal of the nearest neighbour's crystal sites. This enables tabulation of data on the forward reaction rates of the most important atomistic scenarios, needed as input parameters to implement the Kinetic Monte Carlo (KMC) computational upscaling approach, presented in Part-2 paper of this proceedings.
Atomistic Dissolution of β-C2S Cement Clinker Crystal Surface: Part 1 Molecular Dynamics (MD) Approach
https://orcid.org/http://orcid.org/0000-0001-8902-8568
https://orcid.org/http://orcid.org/0000-0002-8153-4834
https://orcid.org/http://orcid.org/0000-0003-4122-0547
https://orcid.org/http://orcid.org/0000-0001-8664-2554
https://orcid.org/http://orcid.org/0000-0001-7032-4885
The major concern of the modern cement industry is to minimize the CO2 footprint. Thus cement based on belite, an impure clinker mineral (CaO)2SiO2 (C2S in cement chemistry notation), which forms at lower temperatures, is a promising solution to develop eco-efficient and sustainable cement-based materials, used in enormous quantities. However, the slow reactivity of belite limits its application. To understand the reasons behind, dissolution mechanisms and kinetic rates at the atomistic scale provide fundamental insights. This work aims to understand the dissolution behaviour of different surfaces of β-C2S providing missing input data and an upscaling modeling approach to connect the atomistic scale to sub-micro scale. First, a combined ReaxFF and metadynamics-based molecular dynamic approach are applied to compute the atomistic forward reaction rates (RD) of calcium (Ca) and silicate species of (100) surface of β-C2S considering the influence of crystal surfaces and crystal defects. To minimize the enormous number of atomistic events possibilities, a generalized approach is proposed, based on the systematic removal of the nearest neighbour's crystal sites. This enables tabulation of data on the forward reaction rates of the most important atomistic scenarios, needed as input parameters to implement the Kinetic Monte Carlo (KMC) computational upscaling approach, presented in Part-2 paper of this proceedings.
Atomistic Dissolution of β-C2S Cement Clinker Crystal Surface: Part 1 Molecular Dynamics (MD) Approach
https://orcid.org/http://orcid.org/0000-0001-8902-8568
https://orcid.org/http://orcid.org/0000-0002-8153-4834
https://orcid.org/http://orcid.org/0000-0003-4122-0547
https://orcid.org/http://orcid.org/0000-0001-8664-2554
https://orcid.org/http://orcid.org/0000-0001-7032-4885
The major concern of the modern cement industry is to minimize the CO2 footprint. Thus cement based on belite, an impure clinker mineral (CaO)2SiO2 (C2S in cement chemistry notation), which forms at lower temperatures, is a promising solution to develop eco-efficient and sustainable cement-based materials, used in enormous quantities. However, the slow reactivity of belite limits its application. To understand the reasons behind, dissolution mechanisms and kinetic rates at the atomistic scale provide fundamental insights. This work aims to understand the dissolution behaviour of different surfaces of β-C2S providing missing input data and an upscaling modeling approach to connect the atomistic scale to sub-micro scale. First, a combined ReaxFF and metadynamics-based molecular dynamic approach are applied to compute the atomistic forward reaction rates (RD) of calcium (Ca) and silicate species of (100) surface of β-C2S considering the influence of crystal surfaces and crystal defects. To minimize the enormous number of atomistic events possibilities, a generalized approach is proposed, based on the systematic removal of the nearest neighbour's crystal sites. This enables tabulation of data on the forward reaction rates of the most important atomistic scenarios, needed as input parameters to implement the Kinetic Monte Carlo (KMC) computational upscaling approach, presented in Part-2 paper of this proceedings.
Atomistic Dissolution of β-C2S Cement Clinker Crystal Surface: Part 1 Molecular Dynamics (MD) Approach
RILEM Bookseries
Jędrzejewska, Agnieszka (editor) / Kanavaris, Fragkoulis (editor) / Azenha, Miguel (editor) / Benboudjema, Farid (editor) / Schlicke, Dirk (editor) / Salah Uddin, K. M. (author) / Izadifar, Mohammadreza (author) / Ukrainczyk, Neven (author) / Koenders, Eduardus (author) / Middendorf, Bernhard (author)
International RILEM Conference on Synergising expertise towards sustainability and robustness of CBMs and concrete structures ; 2023 ; Milos Island, Greece
2023-06-11
11 pages
Article/Chapter (Book)
Electronic Resource
English
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