Atomistic modeling of crystal structure of Ca1.67SiHx |
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| Affiliation: | 1. Theoretical Chemistry, P.O.B. 124, Lund University, Lund 22100, Sweden;2. BASF Construction Solutions GmbH, Advanced Materials & Systems Research, Albert Frank Straße 32, 83304 Trostberg, Germany;3. Laboratoire Interdisciplinaire Carnot de Bourgogne, UMR 6303 CNRS-Université de Bourgogne, BP 47870, F-21078 Dijon Cedex, France;1. Physics of AmoRphous and Inorganic Solids Laboratory (PARISlab), Department of Civil and Environmental Engineering, University of California, Los Angeles, CA 90095, United States;2. Concrete Sustainability Hub, Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, United States;3. MIT-CNRS Joint Laboratory at Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA 02139, United States;4. Centre Interdisciplinaire des Nanosciences de Marseille, CNRS and Aix-Marseille University, Campus de Luminy, Marseille, 13288 Cedex 09, France |
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| Abstract: | The atomic structure of calcium-silicate-hydrate (C1.67-S-Hx) has been investigated by theoretical methods in order to establish a better insight into its structure. Three models for C-S-H all derived from tobermorite are proposed and a large number of structures were created within each model by making a random distribution of silica oligomers of different size within each structure. These structures were subjected to structural relaxation by geometry optimization and molecular dynamics steps. That resulted in a set of energies within each model. Despite an energy distribution between individual structures within each model, significant energy differences are observed between the three models. The C-S-H model related to the lowest energy is considered as the most probable. It turns out to be characterized by the distribution of dimeric and pentameric silicates and the absence of monomers. This model has mass density which is closest to the experimental one. |
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