Non Equilibrium Molecular Dynamics simulation of the Hydrodynamics in Crystalline Calcium Silicate Hydrates Nanopores

Abstract : The processes associated with the hydrodynamics in calcium silicate hydrates nanopores are crucial to durability and confinement performance of concrete. We report Non Equilibrium Molecular Dynamics (NEMD) simulations of forced flows in crystalline calcium silicate hydrates nanopores. For slit pores larger than 4 nm, Poiseuille flow is observed for an imposed force parallel to both orthogonal directions of the basal plane. This result shows that Navier-Stokes, which is a priori restricted to the realm of continuum mechanics, can provide, even for nanopores, a reasonable description of the flow provided the adequate boundary conditions are employed. This observation go towards a better comprehension of water and aqueous solution transport phenomena in cement-based materials.
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https://hal.archives-ouvertes.fr/hal-02074624
Contributor : Tulio Honorio de Faria <>
Submitted on : Wednesday, March 20, 2019 - 5:57:14 PM
Last modification on : Tuesday, August 27, 2019 - 3:14:02 PM
Long-term archiving on : Friday, June 21, 2019 - 10:08:47 PM

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Tulio Honorio, Kamilia Abahri. Non Equilibrium Molecular Dynamics simulation of the Hydrodynamics in Crystalline Calcium Silicate Hydrates Nanopores. RILEM SPRING CONVENTION and SUSTAINABLE MATERIALS, SYSTEMS AND STRUCTURES CONFERENCE, Mar 2019, Rovinj, Croatia. ⟨hal-02074624⟩

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