Advances in atomistic modeling and understanding of drying shrinkage in cementitious materials

Qomi, Mohammad Javad Abdolhosseini; Brochard, Laurent; Honório, Túlio; Maruyama, Ippei; Vandamme, Matthieu

doi:10.1016/j.cemconres.2021.106536

Cited by 63 publications

(19 citation statements)

References 290 publications

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“…1(c), adapted from Maruyama (2010)], we see that the water content of a cement paste for w/c ratio of 0.55 is around 0.25 g of water per gram of dry paste, from which we estimate that a relative mass loss of 0.18% translates into a decrease of the water content of about 0.18% 1.25 g / g 0.00225 g / g   . The same figure in Abdolhosseini Qomi et al (2021) shows that the drying shrinkage strain is roughly proportional to the water content, with a slope of about 0.02 (g/g), from which we estimate that the drying shrinkage strain of sample RH40 due to the unwanted mass loss is about 5 0.00225 g / g 0.02 g / g 5 10     . This value represents a significant fraction of the drifted strain of about 5 15 10   observed for sample RH40 in Fig.…”

Section: Thermal Strainsupporting

confidence: 54%

“…We can estimate the drying shrinkage strain induced by this mass loss. From a previous work [see Abdolhosseini Qomi et al (2021), Fig. 1(c), adapted from Maruyama (2010)], we see that the water content of a cement paste for w/c ratio of 0.55 is around 0.25 g of water per gram of dry paste, from which we estimate that a relative mass loss of 0.18% translates into a decrease of the water content of about 0.18% 1.25 g / g 0.00225 g / g   .…”

Section: Thermal Strainmentioning

confidence: 99%

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Thermal Expansion of Cement Paste at Various Relative Humidities after Long-term Drying: Experiments and Modeling

Aili

Maruyama

Vandamme³

2023

ACT

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The coefficient of thermal expansion (CTE) of cement paste is an essential parameter for estimating cracks of cementbased structures, including under normal operating conditions. The CTE of low-heat Portland cement pastes dried for a long term at various relative humidities were measured by applying trapezoidal temperature history. The measured CTE was a convex function when displayed versus relative humidity and was highest at the relative humidity of 58%. At the relative humidity of 11%, the CTE was similar to the one of the fully dried sample. Based on a drying shrinkage model in the literature that classifies pore water as free liquid water and adsorbed water, we computed pore pressure change and corresponding strain, from which the CTEs were estimated. The microstructural rearrangements of cement paste due to long-term drying were taken into account by obtaining pore size distributions from water vapor sorption isotherm. The CTEs predicted with the model agree well with the measured ones.

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Section: Thermal Strainsupporting

confidence: 54%

Section: Thermal Strainmentioning

confidence: 99%

Thermal Expansion of Cement Paste at Various Relative Humidities after Long-term Drying: Experiments and Modeling

Aili

Maruyama

Vandamme³

2023

ACT

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“…ref. 30). A theoretical background linking adsorption phenomena at the molecular scale and estimates of the heat capacity accounting for the chemical composition is still to be provided in the case of clays.…”

Section: Introductionmentioning

confidence: 99%

Drained and undrained heat capacity of swelling clays

Honório

Brochard

2022

Phys. Chem. Chem. Phys.

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“…In this review, the recent advances in the molecular modeling of cementitious materials are presented and discussed. For more in-depth discussion, there are several review papers recently published on some of the topics discussed here [66,96,[119][120][121]. Many of the simulations that have been done so far are primarily, in our view, more of validation or comparison of structural and mechanical properties.…”

Section: Discussionmentioning

confidence: 99%

Molecular modelling of cementitious materials: current progress and benefits

et al. 2023

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Developing new sustainable concrete technology has become an urgent need, requiring faster and deeper insights into the fundamental mechanisms driving the cement hydration reactions. Molecular simulations have the potential to provide such understanding since the hydration reaction and the cement chemistry are particularly dominated by mechanisms at the atomic scale. In this letter, we review the application of two major approaches namely classical (including reactive) molecular dynamics simulations and density function theory calculations of cementitious materials. We give an overview of molecular simulations involving the major mineral and hydrate phases.

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Advances in atomistic modeling and understanding of drying shrinkage in cementitious materials

Cited by 63 publications

References 290 publications

Thermal Expansion of Cement Paste at Various Relative Humidities after Long-term Drying: Experiments and Modeling

Thermal Expansion of Cement Paste at Various Relative Humidities after Long-term Drying: Experiments and Modeling

Drained and undrained heat capacity of swelling clays

Molecular modelling of cementitious materials: current progress and benefits

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