Interactions between crystalline calcium silicate hydrates: grand canonical simulation of pressure and temperature effects

Abstract : The interactions between calcium silicate hydrates and pore solution at the nanoscale are crucial in physical phenomena related to the thermo-hydro-mechanical behaviour of cement-based materials. In this paper, these interactions are studied using grand canonical Monte Carlo simulations according to various temperatures and pressures. A nanocrystalline structure of calcium silicate hydrate (tobermorite) is considered. Micro-instabilities of snap-through type are identified. The corresponding potential of mean force, accounting for the interactions of the solid layers in drained conditions, is provided, which leaves rooms to upscale the behaviour of calcium silicate hydrates to the mesoscale.
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https://hal.archives-ouvertes.fr/hal-01901912
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Submitted on : Tuesday, October 23, 2018 - 12:40:35 PM
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Tulio Honorio. Interactions between crystalline calcium silicate hydrates: grand canonical simulation of pressure and temperature effects. SynerCrete'18 International Conference on Interdisciplinary Approaches for Cement-based Materials and Structural Concrete, Oct 2018, Funchal, Portugal. ⟨hal-01901912⟩

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