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Molecular dynamics simulations of effective interactions among clinker minerals in aqueous solution and the structure and dynamics of the interstitial water

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Abstract

When trying to reduce the paste content in concrete mixtures for economic reasons, the impact of poor rheology control becomes more prominent. One underlying cause is the incomplete knowledge about force interactions between cement particles originating at the molecular scale. The molecular dynamics simulations presented in this work are conducted with the objective of obtaining a high-resolution picture of the in-plane structure and dynamics of electrolytic solutions confined between two cement clinker surfaces. It was found how the crystalline composition of the solids (i.e., Alite, Belite, Aluminate) impacts the molecular arrangement of the liquid phase and how this in turn affects the magnitude and sign of the forces between the studied surfaces. The differences in peak intensities and locations were explained by the surface-dependent equilibrium between ion correlation, electrostatic repulsive, and at small separations, solvation forces.

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Notes

  1. Here, cement chemistry industry nomenclature is used: C = CaO, S = SiO2, H = H2O, A = Al2O3.

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Acknowledgements

J.P.G.M., I.N. and K.L. gratefully acknowledge the financial support received from the Research Foundation Flanders through grants G017616N and V431319N. A.A.d.F. and J.N.C.L are grateful for the financial support from Fundação para a Ciência e Tecnologia, FCT/MCTES (Portugal), through CEEC contract IST-ID/93/2018 and projects UIDB/00100/2020, Lisboa/01/0145/FEDER/028367 and PTDC/QUI-QFI/29527/2017.

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Authors and Affiliations

  1. BIOMATH, Department of Data Analysis and Mathematical Modelling, Ghent University, Ghent, Belgium

    Juan Pablo Gallo-Molina & Ingmar Nopens

  2. Magnel-Vandepitte Laboratory, Department of Structural Engineering and Building Materials, Ghent University, Ghent, Belgium

    Juan Pablo Gallo-Molina & Karel Lesage

  3. Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Lisbon, Portugal

    Adilson Alves de Freitas & José Nuno Canongia Lopes

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  1. Juan Pablo Gallo-Molina
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Gallo-Molina, J.P., Alves de Freitas, A., Canongia Lopes, J.N. et al. Molecular dynamics simulations of effective interactions among clinker minerals in aqueous solution and the structure and dynamics of the interstitial water. Mater Struct 54, 133 (2021). https://doi.org/10.1617/s11527-021-01731-9

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