A platform for research: civil engineering, architecture and urbanism
A platform for research: civil engineering, architecture and urbanism
Molecular dynamics simulations of effective interactions among clinker minerals in aqueous solution and the structure and dynamics of the interstitial water
https://orcid.org/0000-0003-3891-7036
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.
Molecular dynamics simulations of effective interactions among clinker minerals in aqueous solution and the structure and dynamics of the interstitial water
https://orcid.org/0000-0003-3891-7036
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.
Molecular dynamics simulations of effective interactions among clinker minerals in aqueous solution and the structure and dynamics of the interstitial water
https://orcid.org/0000-0003-3891-7036
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.
Molecular dynamics simulations of effective interactions among clinker minerals in aqueous solution and the structure and dynamics of the interstitial water
Gallo-Molina, Juan Pablo (author) / Alves de Freitas, Adilson (author) / Canongia Lopes, José Nuno (author) / Nopens, Ingmar (author) / Lesage, Karel (author)
2021
Article (Journal)
Electronic Resource
English
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