Nanoscale simulations of cement hydrates precipitation mechanisms

Impact on macroscopic self-desiccation and water sorption isotherms

E. Masoero, I. Shvab, G. Di Luzio, Gianluca Cusatis

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Recent experiments show that the nanoscale morphology of cement hydrates can be tuned via solution chemistry and curing conditions. However, it is not known to what an extent a nano-tailored morphology of cement hydrates may translate into improved macroscale properties. This question is addressed here, focussing on water-content-dependent durability properties, in particular self-desiccation and water sorption isotherms. Nanoparticle-based simulations provide the starting point to create model hydrates structures at the micrometre scale, whose formation mechanisms and resulting morphologies depend on solution chemistry and interaction forces at the nanoscale. These nanoscale mechanisms and morphologies are then used to inform a simple model of cement hydration that predicts pore size distribution, water content, internal relative humidity and thus self-desiccation and water sorption isotherms at the macroscale. The results show that the nanoscale morphology of cement hydrates has indeed an important impact on the above-mentioned durability properties, and that hydrates precipitation in current ordinary cements follows a mechanism that is intermediate between the two frequently used models of homogeneous hydrogelation and boundary nucleation and growth.

Original languageEnglish (US)
Title of host publicationComputational Modelling of Concrete Structures - Proceedings of the conference on Computational Modelling of Concrete and Concrete Structures, EURO-C 2018
EditorsBernhard Pichler, Jan G. Rots, Günther Meschke
PublisherCRC Press/Balkema
Pages93-102
Number of pages10
ISBN (Print)9781138741171
DOIs
StatePublished - Jan 1 2018
EventConference on Computational Modelling of Concrete and Concrete Structures, EURO-C 2018 - Bad Hofgastein, Austria
Duration: Feb 26 2018Mar 1 2018

Publication series

NameComputational Modelling of Concrete Structures - Proceedings of the conference on Computational Modelling of Concrete and Concrete Structures, EURO-C 2018

Conference

ConferenceConference on Computational Modelling of Concrete and Concrete Structures, EURO-C 2018
CountryAustria
CityBad Hofgastein
Period2/26/183/1/18

Fingerprint

Desiccation
Sorption
Hydrates
Isotherms
Cements
Water
Water Content
Durability
Simulation
Water content
Chemistry
Curing
Hydration
Relative Humidity
Nucleation
Pore size
Nanoparticles
Atmospheric humidity
Model
Internal

ASJC Scopus subject areas

  • Modeling and Simulation
  • Civil and Structural Engineering

Cite this

Masoero, E., Shvab, I., Di Luzio, G., & Cusatis, G. (2018). Nanoscale simulations of cement hydrates precipitation mechanisms: Impact on macroscopic self-desiccation and water sorption isotherms. In B. Pichler, J. G. Rots, & G. Meschke (Eds.), Computational Modelling of Concrete Structures - Proceedings of the conference on Computational Modelling of Concrete and Concrete Structures, EURO-C 2018 (pp. 93-102). (Computational Modelling of Concrete Structures - Proceedings of the conference on Computational Modelling of Concrete and Concrete Structures, EURO-C 2018). CRC Press/Balkema. https://doi.org/10.1201/9781315182964-10
Masoero, E. ; Shvab, I. ; Di Luzio, G. ; Cusatis, Gianluca. / Nanoscale simulations of cement hydrates precipitation mechanisms : Impact on macroscopic self-desiccation and water sorption isotherms. Computational Modelling of Concrete Structures - Proceedings of the conference on Computational Modelling of Concrete and Concrete Structures, EURO-C 2018. editor / Bernhard Pichler ; Jan G. Rots ; Günther Meschke. CRC Press/Balkema, 2018. pp. 93-102 (Computational Modelling of Concrete Structures - Proceedings of the conference on Computational Modelling of Concrete and Concrete Structures, EURO-C 2018).
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title = "Nanoscale simulations of cement hydrates precipitation mechanisms: Impact on macroscopic self-desiccation and water sorption isotherms",
abstract = "Recent experiments show that the nanoscale morphology of cement hydrates can be tuned via solution chemistry and curing conditions. However, it is not known to what an extent a nano-tailored morphology of cement hydrates may translate into improved macroscale properties. This question is addressed here, focussing on water-content-dependent durability properties, in particular self-desiccation and water sorption isotherms. Nanoparticle-based simulations provide the starting point to create model hydrates structures at the micrometre scale, whose formation mechanisms and resulting morphologies depend on solution chemistry and interaction forces at the nanoscale. These nanoscale mechanisms and morphologies are then used to inform a simple model of cement hydration that predicts pore size distribution, water content, internal relative humidity and thus self-desiccation and water sorption isotherms at the macroscale. The results show that the nanoscale morphology of cement hydrates has indeed an important impact on the above-mentioned durability properties, and that hydrates precipitation in current ordinary cements follows a mechanism that is intermediate between the two frequently used models of homogeneous hydrogelation and boundary nucleation and growth.",
author = "E. Masoero and I. Shvab and {Di Luzio}, G. and Gianluca Cusatis",
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Masoero, E, Shvab, I, Di Luzio, G & Cusatis, G 2018, Nanoscale simulations of cement hydrates precipitation mechanisms: Impact on macroscopic self-desiccation and water sorption isotherms. in B Pichler, JG Rots & G Meschke (eds), Computational Modelling of Concrete Structures - Proceedings of the conference on Computational Modelling of Concrete and Concrete Structures, EURO-C 2018. Computational Modelling of Concrete Structures - Proceedings of the conference on Computational Modelling of Concrete and Concrete Structures, EURO-C 2018, CRC Press/Balkema, pp. 93-102, Conference on Computational Modelling of Concrete and Concrete Structures, EURO-C 2018, Bad Hofgastein, Austria, 2/26/18. https://doi.org/10.1201/9781315182964-10

Nanoscale simulations of cement hydrates precipitation mechanisms : Impact on macroscopic self-desiccation and water sorption isotherms. / Masoero, E.; Shvab, I.; Di Luzio, G.; Cusatis, Gianluca.

Computational Modelling of Concrete Structures - Proceedings of the conference on Computational Modelling of Concrete and Concrete Structures, EURO-C 2018. ed. / Bernhard Pichler; Jan G. Rots; Günther Meschke. CRC Press/Balkema, 2018. p. 93-102 (Computational Modelling of Concrete Structures - Proceedings of the conference on Computational Modelling of Concrete and Concrete Structures, EURO-C 2018).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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T1 - Nanoscale simulations of cement hydrates precipitation mechanisms

T2 - Impact on macroscopic self-desiccation and water sorption isotherms

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AU - Shvab, I.

AU - Di Luzio, G.

AU - Cusatis, Gianluca

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Y1 - 2018/1/1

N2 - Recent experiments show that the nanoscale morphology of cement hydrates can be tuned via solution chemistry and curing conditions. However, it is not known to what an extent a nano-tailored morphology of cement hydrates may translate into improved macroscale properties. This question is addressed here, focussing on water-content-dependent durability properties, in particular self-desiccation and water sorption isotherms. Nanoparticle-based simulations provide the starting point to create model hydrates structures at the micrometre scale, whose formation mechanisms and resulting morphologies depend on solution chemistry and interaction forces at the nanoscale. These nanoscale mechanisms and morphologies are then used to inform a simple model of cement hydration that predicts pore size distribution, water content, internal relative humidity and thus self-desiccation and water sorption isotherms at the macroscale. The results show that the nanoscale morphology of cement hydrates has indeed an important impact on the above-mentioned durability properties, and that hydrates precipitation in current ordinary cements follows a mechanism that is intermediate between the two frequently used models of homogeneous hydrogelation and boundary nucleation and growth.

AB - Recent experiments show that the nanoscale morphology of cement hydrates can be tuned via solution chemistry and curing conditions. However, it is not known to what an extent a nano-tailored morphology of cement hydrates may translate into improved macroscale properties. This question is addressed here, focussing on water-content-dependent durability properties, in particular self-desiccation and water sorption isotherms. Nanoparticle-based simulations provide the starting point to create model hydrates structures at the micrometre scale, whose formation mechanisms and resulting morphologies depend on solution chemistry and interaction forces at the nanoscale. These nanoscale mechanisms and morphologies are then used to inform a simple model of cement hydration that predicts pore size distribution, water content, internal relative humidity and thus self-desiccation and water sorption isotherms at the macroscale. The results show that the nanoscale morphology of cement hydrates has indeed an important impact on the above-mentioned durability properties, and that hydrates precipitation in current ordinary cements follows a mechanism that is intermediate between the two frequently used models of homogeneous hydrogelation and boundary nucleation and growth.

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Masoero E, Shvab I, Di Luzio G, Cusatis G. Nanoscale simulations of cement hydrates precipitation mechanisms: Impact on macroscopic self-desiccation and water sorption isotherms. In Pichler B, Rots JG, Meschke G, editors, Computational Modelling of Concrete Structures - Proceedings of the conference on Computational Modelling of Concrete and Concrete Structures, EURO-C 2018. CRC Press/Balkema. 2018. p. 93-102. (Computational Modelling of Concrete Structures - Proceedings of the conference on Computational Modelling of Concrete and Concrete Structures, EURO-C 2018). https://doi.org/10.1201/9781315182964-10