Nanoscale texture development of C-S-H gel: A computational model for nucleation and growth

González-Teresa, R.; Dolado, Jorge S.; Ayuela, Andrés; Gimel, Jean-Christophe

doi:10.1063/1.4838396

Cited by 31 publications

(36 citation statements)

References 30 publications

(53 reference statements)

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“…Gonzalez-Teresa et al [158] developed a computational model for the development of C-S-H gel using a random, sequential addition of nano-colloid nuclei. Even with the existing approximations, the model captured the growth of C-S-H, and the results were consistent with the degree of hydration and calorimetric results.…”

Section: Atomistic Modelingmentioning

confidence: 99%

Advances in understanding hydration of Portland cement

Scrivener

Juilland²,

Monteiro

2015

Cement and Concrete Research

893

340

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Section: Atomistic Modelingmentioning

confidence: 99%

Advances in understanding hydration of Portland cement

Scrivener

Juilland²,

Monteiro

2015

Cement and Concrete Research

893

340

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“…We would like to extend our model to study physical systems like Janus particles but also the formation of calcium-silicate-hydrate (CSH) gels formed during cement hydration [88]. In the later case, it could be interesting to mix an aggregation process with the nucleation and growth of the basic building blocks of CSH gels [89]. …”

Section: Discussionmentioning

confidence: 99%

Brownian cluster dynamics with short range patchy interactions: Its application to polymers and step-growth polymerization

Prabhu

Babu

Dolado

et al. 2014

The Journal of Chemical Physics

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We present a novel simulation technique derived from Brownian cluster dynamics used so far to study the isotropic colloidal aggregation. It now implements the classical KernFrenkel potential to describe patchy interactions between particles. This technique gives access to static properties, dynamics and kinetics of the system, even far from the equilibrium. Particle thermal motions are modeled using billions of independent small random translations and rotations, constrained by the excluded volume and the connectivity. This algorithm, applied to a single polymer chain leads to correct static and dynamic properties, in the framework where hydrodynamic interactions are ignored. By varying patch angles, various chain flexibilities can be obtained. We have used this new algorithm to model step-growth polymerization under various solvent qualities. The polymerization reaction is modeled by an irreversible aggregation between patches while an isotropic finite square-well potential is superimposed to mimic the solvent quality. In bad solvent conditions, a competition between a phase separation (due to the isotropic interaction) and polymerization (due to patches) occurs. Surprisingly, an arrested network with a very peculiar structure appears. It is made of strands and nodes. Strands gather few stretched chains that dip into entangled globular nodes. These nodes act as reticulation points between the strands. The system is kinetically driven and we observe a trapped arrested structure. That demonstrates one of the strengths of this new simulation technique. It can give valuable insights about mechanisms that could be involved in the formation of stranded gels.

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“…Since such a change in structure will greatly influence properties, our proposed technique for assessing the gel pore structure can be a valuable research tool. In addition, it can complement and support the validation of a growing body of mesoscale coarse-grained simulations aimed at elucidating the mechanisms of formation, the nanoscale structure, and the mechanical properties of the C─S─H gel [77][78][79][80][81][82][83][84]. There is also much scope for interesting research on the kinetics of water leaving each kind of space, which we do not treat here.…”

Section: Discussionmentioning

confidence: 99%

Hysteresis from Multiscale Porosity: Modeling Water Sorption and Shrinkage in Cement Paste

et al. 2015

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Cement paste has a complex distribution of pores and molecular-scale spaces. This distribution controls the hysteresis of water sorption isotherms and associated bulk dimensional changes (shrinkage). We focus on two locations of evaporable water within the fine structure of pastes, each having unique properties, and we present applied physics models that capture the hysteresis by dividing drying and rewetting into two related regimes based on relative humidity (RH). We show that a continuum model, incorporating a poreblocking mechanism for desorption and equilibrium thermodynamics for adsorption, explains well the sorption hysteresis for a paste that remains above approximately 20% RH. In addition, we show with molecular models and experiments that water in spaces of ≲1 nm width evaporates below approximately 20% RH but reenters throughout the entire RH range. This water is responsible for a drying shrinkage hysteresis similar to that of clays but opposite in direction to typical mesoporous glass. Combining the models of these two regimes allows the entire drying and rewetting hysteresis to be reproduced accurately and provides parameters to predict the corresponding dimensional changes. The resulting model can improve the engineering predictions of long-term drying shrinkage accounting also for the history dependence of strain induced by hysteresis. Alternative strategies for quantitative analyses of the * Corresponding author. hmj@mit.edu PHYSICAL REVIEW APPLIED 3, 064009 (2015) 2331-7019=15=3(6)=064009 (17) 064009-1

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Nanoscale texture development of C-S-H gel: A computational model for nucleation and growth

Cited by 31 publications

References 30 publications

Advances in understanding hydration of Portland cement

Advances in understanding hydration of Portland cement

Brownian cluster dynamics with short range patchy interactions: Its application to polymers and step-growth polymerization

Hysteresis from Multiscale Porosity: Modeling Water Sorption and Shrinkage in Cement Paste

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