Reactivity of Different Crystalline Surfaces of C<sub>3</sub>S During Early Hydration by the Atomistic Approach
Early hydration of tricalcium silicate (C<sub>3</sub>S) 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 C<sub>3</sub>S to guarantee early...
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doaj-07599136a60b44819f1383f4efd09b102020-11-25T01:33:17ZengMDPI AGMaterials1996-19442019-05-01129151410.3390/ma12091514ma12091514Reactivity of Different Crystalline Surfaces of C<sub>3</sub>S During Early Hydration by the Atomistic ApproachK. M. Salah Uddin0Bernhard Middendorf1Department of Structural Materials and Construction Chemistry, University of Kassel, Mönchebergstraße 7, 34125 Kassel, GermanyDepartment of Structural Materials and Construction Chemistry, University of Kassel, Mönchebergstraße 7, 34125 Kassel, GermanyEarly hydration of tricalcium silicate (C<sub>3</sub>S) 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 C<sub>3</sub>S to guarantee early strength. Although many mechanisms have been proposed, the dissolution of polygonal C<sub>3</sub>S 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 C<sub>3</sub>S 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 (<inline-formula> <math display="inline"> <semantics> <mrow> <mn>0</mn> <mover accent="true"> <mn>1</mn> <mo>¯</mo> </mover> <mover accent="true"> <mn>1</mn> <mo>¯</mo> </mover> </mrow> </semantics> </math> </inline-formula>), (011), (100), and <inline-formula> <math display="inline"> <semantics> <mrow> <mrow> <mo>(</mo> <mrow> <mover accent="true"> <mn>1</mn> <mo>¯</mo> </mover> <mn>00</mn> </mrow> <mo>)</mo> </mrow> </mrow> </semantics> </math> </inline-formula> surfaces of C<sub>3</sub>S due to the strong interaction with the water, whereas, the dissolution profile explains the lower reactivity of (<inline-formula> <math display="inline"> <semantics> <mrow> <mover accent="true"> <mn>1</mn> <mo>¯</mo> </mover> <mover accent="true"> <mn>1</mn> <mo>¯</mo> </mover> <mn>0</mn> </mrow> </semantics> </math> </inline-formula>), (110), (<inline-formula> <math display="inline"> <semantics> <mrow> <mn>0</mn> <mover accent="true"> <mn>1</mn> <mo>¯</mo> </mover> <mn>0</mn> </mrow> </semantics> </math> </inline-formula>) and the effect of water tessellation on the (001), (010) planes.https://www.mdpi.com/1996-1944/12/9/1514cement hydrationdissolution of C<sub>3</sub>Salitefree energy surfacessurface propertiesmolecular dynamics simulationReaxFFmetadynamics |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
K. M. Salah Uddin Bernhard Middendorf |
spellingShingle |
K. M. Salah Uddin Bernhard Middendorf Reactivity of Different Crystalline Surfaces of C<sub>3</sub>S During Early Hydration by the Atomistic Approach Materials cement hydration dissolution of C<sub>3</sub>S alite free energy surfaces surface properties molecular dynamics simulation ReaxFF metadynamics |
author_facet |
K. M. Salah Uddin Bernhard Middendorf |
author_sort |
K. M. Salah Uddin |
title |
Reactivity of Different Crystalline Surfaces of C<sub>3</sub>S During Early Hydration by the Atomistic Approach |
title_short |
Reactivity of Different Crystalline Surfaces of C<sub>3</sub>S During Early Hydration by the Atomistic Approach |
title_full |
Reactivity of Different Crystalline Surfaces of C<sub>3</sub>S During Early Hydration by the Atomistic Approach |
title_fullStr |
Reactivity of Different Crystalline Surfaces of C<sub>3</sub>S During Early Hydration by the Atomistic Approach |
title_full_unstemmed |
Reactivity of Different Crystalline Surfaces of C<sub>3</sub>S During Early Hydration by the Atomistic Approach |
title_sort |
reactivity of different crystalline surfaces of c<sub>3</sub>s during early hydration by the atomistic approach |
publisher |
MDPI AG |
series |
Materials |
issn |
1996-1944 |
publishDate |
2019-05-01 |
description |
Early hydration of tricalcium silicate (C<sub>3</sub>S) 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 C<sub>3</sub>S to guarantee early strength. Although many mechanisms have been proposed, the dissolution of polygonal C<sub>3</sub>S 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 C<sub>3</sub>S 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 (<inline-formula> <math display="inline"> <semantics> <mrow> <mn>0</mn> <mover accent="true"> <mn>1</mn> <mo>¯</mo> </mover> <mover accent="true"> <mn>1</mn> <mo>¯</mo> </mover> </mrow> </semantics> </math> </inline-formula>), (011), (100), and <inline-formula> <math display="inline"> <semantics> <mrow> <mrow> <mo>(</mo> <mrow> <mover accent="true"> <mn>1</mn> <mo>¯</mo> </mover> <mn>00</mn> </mrow> <mo>)</mo> </mrow> </mrow> </semantics> </math> </inline-formula> surfaces of C<sub>3</sub>S due to the strong interaction with the water, whereas, the dissolution profile explains the lower reactivity of (<inline-formula> <math display="inline"> <semantics> <mrow> <mover accent="true"> <mn>1</mn> <mo>¯</mo> </mover> <mover accent="true"> <mn>1</mn> <mo>¯</mo> </mover> <mn>0</mn> </mrow> </semantics> </math> </inline-formula>), (110), (<inline-formula> <math display="inline"> <semantics> <mrow> <mn>0</mn> <mover accent="true"> <mn>1</mn> <mo>¯</mo> </mover> <mn>0</mn> </mrow> </semantics> </math> </inline-formula>) and the effect of water tessellation on the (001), (010) planes. |
topic |
cement hydration dissolution of C<sub>3</sub>S alite free energy surfaces surface properties molecular dynamics simulation ReaxFF metadynamics |
url |
https://www.mdpi.com/1996-1944/12/9/1514 |
work_keys_str_mv |
AT kmsalahuddin reactivityofdifferentcrystallinesurfacesofcsub3subsduringearlyhydrationbytheatomisticapproach AT bernhardmiddendorf reactivityofdifferentcrystallinesurfacesofcsub3subsduringearlyhydrationbytheatomisticapproach |
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1725078218062430208 |