The pore solution of cement-based materials: structure and dynamics of water and ions from molecular simulations
| Autor: | Eric Vourc'h, Thierry Bore, Farid Benboudjema, Tulio Honorio, Mehdi Ferhat |
|---|---|
| Přispěvatelé: | Laboratoire de Mécanique et Technologie (LMT), École normale supérieure - Cachan (ENS Cachan)-Centre National de la Recherche Scientifique (CNRS), Systèmes et Applications des Technologies de l'Information et de l'Energie (SATIE), École normale supérieure - Cachan (ENS Cachan)-Université Paris-Sud - Paris 11 (UP11)-Institut Français des Sciences et Technologies des Transports, de l'Aménagement et des Réseaux (IFSTTAR)-École normale supérieure - Rennes (ENS Rennes)-Université de Cergy Pontoise (UCP), Université Paris-Seine-Université Paris-Seine-Conservatoire National des Arts et Métiers [CNAM] (CNAM)-Centre National de la Recherche Scientifique (CNRS) |
| Rok vydání: | 2019 |
| Předmět: |
Cement
Materials science Diffusion Dynamics (mechanics) General Physics and Astronomy Liquid phase 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Durability 6. Clean water [SPI.MAT]Engineering Sciences [physics]/Materials 0104 chemical sciences Ion [SPI.GCIV]Engineering Sciences [physics]/Civil Engineering Molecular dynamics Chemical physics Ionic conductivity [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] Physical and Theoretical Chemistry 0210 nano-technology ComputingMilieux_MISCELLANEOUS |
| Zdroj: | Physical Chemistry Chemical Physics Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, ⟨10.1039/C9CP01577A⟩ |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c9cp01577a |
| Popis: | Diffusion processes are crucial to the durability and confinement capacity of cement-based materials as well as property development. The liquid phase in cement-based materials is the pore solution, whose composition changes with age and is a function of the cement system composition. Water structure and dynamics are recognized to be affected by the presence of ions. Fundamental understanding of the physical processes underlying these changes can be critical in the elucidation of the physical origin of durability issues and in the development of new admixtures. Here, the structure and dynamics of water and ions present in pore solutions are studied using molecular dynamics simulations. Self-diffusion coefficients are computed for bulk solutions mimicking the complex composition of pore solutions. Specific ion effects on water dynamics are interpreted in terms of water reorientation time. The composition dependency of ion dynamics explains the evolution of the ionic conductivity of the pore solutions. |
| Databáze: | OpenAIRE |
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