Monte Carlo Molecular Modeling of Temperature and Pressure Effects on the Interactions between Crystalline Calcium Silicate Hydrate Layers

Langmuir : the ACS Journal of Surfaces and Colloids
Tulio Honorio

Abstract

The interactions of calcium silicate hydrates with water are at the heart of critical features of cement-based material behavior such as drying and autogenous shrinkage, hysteresis, creep, and thermal expansion. In this article, the interactions between nanocrystalline layers of calcium silicate hydrates are computed from grand canonical Monte Carlo molecular simulations. The effects of temperature, chemical potential, and pressure on these interactions are studied. The results are compared with simulation and experimental data found in the literature concerning surface energy, cohesive pressure, and out-of-plane elastic properties. The disjoining pressure isotherms of calcium silicate hydrates are negligibly affected by changes in water pressure under saturated conditions. The surface energy decreases with the temperature, the chemical potential of water, and the water pressure. Coarse-grained simulations are performed using the potential of mean force obtained at the molecular level. The mesostructure presents hysteresis with respect to mechanical and thermal loads. The anharmonicity of the interactions identified at the molecular scale translates to an asymmetry tension/compression and thermal expansion that are also observe...Continue Reading

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Citations

May 17, 2019·Physical Chemistry Chemical Physics : PCCP·Tulio HonorioEric Vourc'h
May 18, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Ozge Heinz, Hendrik Heinz

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