NoNon equilibrium molecular dynamics simulation of the hydrodynamics in crystalline calcium silicate hydrates nanopores

Author(s): Tulio Honorio, Kamilia Abahri
Paper category: Proceedings
Book title: Proceedings of the International Conference on Sustainable Materials Systems and Structures (SMSS2019) Durability, Monitoring and Repair of Structures
Editor(s): Ana Baričević, Marija Jelčić Rukavina, Domagoj Damjanović, Maurizio Guadagnini
ISBN: 978-2-35158-217-6
e-ISBN: 978-2-35158-218-3
Publisher: RILEM Publications SARL
Publication year: 2019
Pages: 72-77
Total Pages: 813
Language: English

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.

Online publication :2019
Publication type : full_text
Public price (Euros) : 00
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