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dc.contributor.authorPrabhu, Achutha
dc.contributor.authorDolado, Jorge S.
dc.contributor.authorKoenders, Eddie A.B.
dc.contributor.authorZarzuela, Rafael
dc.contributor.authorMosquera, María J.
dc.contributor.authorGarcia-Lodeiro, Ines
dc.contributor.authorBlanco-Varela, María Teresa
dc.date.accessioned2021-11-29T16:20:17Z
dc.date.available2021-11-29T16:20:17Z
dc.date.issued2022-02
dc.identifier.citationPrabhu, Achutha, Jorge S. Dolado, Eddie A.B. Koenders, Rafael Zarzuela, María J. Mosquera, Ines Garcia-Lodeiro, and María Teresa Blanco-Varela. “A Patchy Particle Model for C-S-H Formation.” Cement and Concrete Research 152 (February 2022): 106658. doi:10.1016/j.cemconres.2021.106658.en
dc.identifier.issn0008-8846en
dc.identifier.urihttp://hdl.handle.net/11556/1235
dc.description.abstractThe composition and structure of Calcium-Silicate-Hydrate (C-S-H) phases depends on various reaction parameters leading to its formation. Molecular Dynamic simulation studies probing the formation and structure of C-S-H are generally computationally expensive and can reach only very short time scales. Herein, we propose a coarse graining approach to model the formation of C-S-H, using patchy particles and a modified Patchy Brownian Cluster Dynamics algorithm. The simulations show that patchy particle systems can recover the qualitative kinetic evolution of C-S-H formation, and the obtained final structures were comparable to previously reported molecular dynamics studies and experiments. The model was extended to study the effect of water in the polymerization of tetraethoxysilane oligomers, the principal component of an impregnation treatment for deteriorated concrete surfaces. The intermediate system properties predicted by the simulations, such as viscosity and gel time, and structure were found to be well in accordance with the tailored experiments.en
dc.description.sponsorshipThe work described in this manuscript has been performed under InnovaConcrete EC project, supported by funding from the European Union's Horizon 2020 Research and Innovation Programme under Grant Agreement N◦760858. AP and JSD also acknowledge the support received from the BASKRETE initiative and the Joint Transborder Lab-oratory (LTC) “Aquitaine-Euskadi Network in Green Concrete and Cement-based Materialsen
dc.language.isoengen
dc.publisherElsevieren
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.titleA patchy particle model for C-S-H formationen
dc.typearticleen
dc.identifier.doi10.1016/j.cemconres.2021.106658en
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/760858/EU/Innovative materials and techniques for the conservation of 20th century concrete-based cultural heritage/InnovaConcreteen
dc.rights.accessRightsopenAccessen
dc.subject.keywordsCalcium-silicate-hydrate (C-S-H)en
dc.subject.keywordsCementen
dc.subject.keywordsSimulationsen
dc.subject.keywordsSilicate polymerizationen
dc.journal.titleCement and Concrete Researchen
dc.page.initial106658en
dc.volume.number152en


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