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Title: Atomistic modeling of crystal structure of Ca{sub 1.67}SiH{sub x}

The atomic structure of calcium-silicate-hydrate (C{sub 1.67}-S-H{sub x}) 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.
Authors:
;  [1] ;  [2] ;  [3] ;  [1]
  1. Theoretical Chemistry, P.O.B. 124, Lund University, Lund 22100 (Sweden)
  2. BASF Construction Solutions GmbH, Advanced Materials and 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)
Publication Date:
OSTI Identifier:
22395943
Resource Type:
Journal Article
Resource Relation:
Journal Name: Cement and Concrete Research; Journal Volume: 67; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CALCIUM SILICATES; CRYSTAL STRUCTURE; DENSITY; DISTRIBUTION; ENERGY SPECTRA; HYDRATES; MOLECULAR DYNAMICS METHOD; SILICA; SIMULATION