Modeling and simulation of cement hydration kinetics and microstructure development

Thomas, Jeffrey J.; Biernacki, Joseph J.; Bullard, Jeffrey W.; Bishnoi, Shashank; Dolado, Jorge S.; Scherer, George W.; Lüttge, Andreas

doi:10.1016/j.cemconres.2010.10.004

Cited by 368 publications

(168 citation statements)

References 123 publications

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“…Regions of stacked sheets are reported to be separated by nano-sized gel pores and larger capillary pores. However, beyond this basic picture, there remains considerable uncertainty [2,3,4,5,6].…”

Section: Introductionmentioning

confidence: 99%

Use of bench-top NMR to measure the density, composition and desorption isotherm of C–S–H in cement paste

Müller

Scrivener

Gajewicz

et al. 2013

Microporous and Mesoporous Materials

216

133

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Section: Introductionmentioning

confidence: 99%

Use of bench-top NMR to measure the density, composition and desorption isotherm of C–S–H in cement paste

Müller

Scrivener

Gajewicz

et al. 2013

Microporous and Mesoporous Materials

216

133

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“…The hydration and dissolution of minerals is of crucial importance for a broad range of natural and synthetic phenomena: from the stability of minerals and rocks in watersheds and aquifers, 1 to hydrogen production and other heterogeneous catalytic reactions, 2,3 to the production, utilization, and ultimate degradation of building materials, 4 and to the durability of biomaterials, 5 to name only a few examples. The key properties at play during dissolution are controlled by interfacial reactions between water molecules and the solid surfaces, which can be probed experimentally via techniques such as AFM, vertical scanning interferometry (VSI), and the study of isotope exchange or solute fluxes to provide general information regarding the reaction rates or qualitative information about the formation of steps, pitches, and so on.…”

Section: ■ Introductionmentioning

confidence: 99%

Insight on Tricalcium Silicate Hydration and Dissolution Mechanism from Molecular Simulations

Manzano

Durgun

López‐Arbeloa

et al. 2015

ACS Appl. Mater. Interfaces

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Hydration of mineral surfaces, a critical process for many technological applications, encompasses multiple coupled chemical reactions and topological changes, challenging both experimental characterization and computational modeling. In this work, we used reactive force field simulations to understand the surface properties, hydration, and dissolution of a model mineral, tricalcium silicate. We show that the computed static quantities, i.e., surface energies and water adsorption energies, do not provide useful insight into predict mineral hydration because they do not account for major structural changes at the interface when dynamic effects are included. Upon hydration, hydrogen atoms from dissociated water molecules penetrate into the crystal, forming a disordered calcium silicate hydrate layer that is similar for most of the surfaces despite wide-ranging static properties. Furthermore, the dynamic picture of hydration reveals the hidden role of surface topology, which can lead to unexpected water tessellation that stabilizes the surface against dissolution. KEYWORDS: dissolution, hydration, molecular dynamics, surface properties, water adsorption, calcium silicate ■ INTRODUCTIONThe hydration and dissolution of minerals is of crucial importance for a broad range of natural and synthetic phenomena: from the stability of minerals and rocks in watersheds and aquifers, 1 to hydrogen production and other heterogeneous catalytic reactions, 2,3 to the production, utilization, and ultimate degradation of building materials, 4 and to the durability of biomaterials, 5 to name only a few examples. The key properties at play during dissolution are controlled by interfacial reactions between water molecules and the solid surfaces, which can be probed experimentally via techniques such as AFM, vertical scanning interferometry (VSI), and the study of isotope exchange or solute fluxes to provide general information regarding the reaction rates or qualitative information about the formation of steps, pitches, and so on. 6 However, in many applications, much more control over the hydration and dissolution is desired, such as the ability to moderate the rate 7 or preferentially favor the dissolution of one crystal facet over other.8 To achieve such control, a deeper understanding of the molecular mechanisms governing hydration and dissolution is necessary.In this work, we use atomic-scale simulations to study the hydration of a calcium orthosilicate. We take a multistep approach, which is critical to piece together the relevant physical processes underlying hydration and dissolution. First, we analyze the surface energies and water molecule adsorption, extending beyond traditional approaches in order to obtain a more accurate picture of these properties. Next, we compare these surface properties with the results obtained from simulating a realistic hydration process over a period of 2 ns. We discuss the differences between the static and dynamic pictures and show that topological changes render the properties of the f...

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“…Most of the experimental characterization and models used to predict and design cement performance have been developed at a macroscopic level and hardly include any material heterogeneity over length scales smaller than micrometers (3). However, EM imaging, nanoindentation tests, X-rays and neutron scattering, and NMR analysis as well as atomistic simulations have now elucidated several structural and mechanical features concentrated within a few nanometers (4)(5)(6)(7)(8).…”

mentioning

confidence: 99%

Mesoscale texture of cement hydrates

Ioannidou

Krakowiak

Bauchy

et al. 2016

Proc. Natl. Acad. Sci. U.S.A.

215

146

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Strength and other mechanical properties of cement and concrete rely upon the formation of calcium-silicate-hydrates (C-S-H) during cement hydration. Controlling structure and properties of the C-S-H phase is a challenge, due to the complexity of this hydration product and of the mechanisms that drive its precipitation from the ionic solution upon dissolution of cement grains in water.Departing from traditional models mostly focused on length scales above the micrometer, recent research addressed the molecular structure of C-S-H. However, small-angle neutron scattering, electron-microscopy imaging, and nanoindentation experiments suggest that its mesoscale organization, extending over hundreds of nanometers, may be more important. Here we unveil the C-S-H mesoscale texture, a crucial step to connect the fundamental scales to the macroscale of engineering properties. We use simulations that combine information of the nanoscale building units of C-S-H and their effective interactions, obtained from atomistic simulations and experiments, into a statistical physics framework for aggregating nanoparticles. We compute small-angle scattering intensities, pore size distributions, specific surface area, local densities, indentation modulus, and hardness of the material, providing quantitative understanding of different experimental investigations. Our results provide insight into how the heterogeneities developed during the early stages of hydration persist in the structure of C-S-H and impact the mechanical performance of the hardened cement paste. Unraveling such links in cement hydrates can be groundbreaking and controlling them can be the key to smarter mix designs of cementitious materials.U pon dissolution of cement powder in water, calcium-silicate-hydrates (C-S-H) precipitate and assemble into a cohesive gel that fills the pore space in the cement paste over hundreds of nanometers and binds the different components of concrete together (1). The mechanics and microstructure are key to concrete performance and durability, but the level of understanding needed to design new, more performant cements and have an impact on the CO 2 footprint of the material is far from being reached (2).Most of the experimental characterization and models used to predict and design cement performance have been developed at a macroscopic level and hardly include any material heterogeneity over length scales smaller than micrometers (3). However, EM imaging, nanoindentation tests, X-rays and neutron scattering, and NMR analysis as well as atomistic simulations have now elucidated several structural and mechanical features concentrated within a few nanometers (4-8). The hygrothermal behavior of cement suggests a hierarchical and complex pore structure that develops during hydration and continues to evolve (1, 9-11). NMR and small-angle neutron scattering (SANS) studies of hardened C-S-H identified distinctive features of the complex pore network and detected significant structural heterogeneities spanning length scales between tens and hu...

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Modeling and simulation of cement hydration kinetics and microstructure development

Cited by 368 publications

References 123 publications

Use of bench-top NMR to measure the density, composition and desorption isotherm of C–S–H in cement paste

Use of bench-top NMR to measure the density, composition and desorption isotherm of C–S–H in cement paste

Insight on Tricalcium Silicate Hydration and Dissolution Mechanism from Molecular Simulations

Mesoscale texture of cement hydrates

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