Aufsatz
Reactivity of Different Crystalline Surfaces of C3S During Early Hydration by the Atomistic Approach
Abstract
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 ( 01¯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), ( 01¯0 ) and the effect of water tessellation on the (001), (010) planes.
Citation
In: Materials 12 / 9 (2019-05-09) , S. 1514 ; ISSN: 1996-1944Sponsorship
Gefördert durch den Publikationsfonds der Universität KasselCitation
@article{doi:10.17170/kobra-20190521519,
author={Salah Uddin, K. M. and Middendorf, Bernhard},
title={Reactivity of Different Crystalline Surfaces of C3S During Early Hydration by the Atomistic Approach},
journal={Materials},
year={2019}
}
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2019-05-22T06:33:14Z 2019-05-22T06:33:14Z 2019-05-09 doi:10.17170/kobra-20190521519 http://hdl.handle.net/123456789/11253 Gefördert durch den Publikationsfonds der Universität Kassel eng Urheberrechtlich geschützt https://rightsstatements.org/page/InC/1.0/ cement hydration dissolution of C3S alite free energy surfaces surface properties molecular dynamics simulation ReaxFF metadynamics 620 Reactivity of Different Crystalline Surfaces of C3S During Early Hydration by the Atomistic Approach Aufsatz 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 ( 01¯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), ( 01¯0 ) and the effect of water tessellation on the (001), (010) planes. open access Salah Uddin, K. M. Middendorf, Bernhard doi:10.3390/ma12091514 publishedVersion ISSN: 1996-1944 9 Materials 1514 12
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