Search results for "Tobermorite"
showing 6 items of 6 documents
Atomistic modeling of crystal structure of Ca1.67SiHx
2015
The atomic structure of calcium-silicate-hydrate (C-1.67-S-H-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 m…
The Structure, Stoichiometry and Properties of C-S-H Prepared by C3S Hydration Under Controlled Condition
1998
Hydrations of tricalcium silicate undertaken by keeping constant lime concentration in solution in an open system and in diluted suspensions for different values of [CaO] ranging between 6.5 and 30 mmol/1 show that the lime concentration in solution is the parameter which determines the main characteristics of the reaction and products. The stoichiometry of C3S hydration products vanes with lime concentration in the same way as synthetic C-S-H until C/S c.a. 1.5 corresponding to about [CaO] =20 mmol/1. Beyond this concentration, single phase C-S-H samples were obtained with 1.8<C/S<2. The discontinuity of the variation of stoichiometry with concentration is characteristic of an invariant po…
Calcium silicate hydrates: Solid and liquid phase composition
2015
© 2015 Elsevier Ltd. This paper presents a review on the relationship between the composition the structure and the solution in which calcium silicate hydrate (C S H) is equilibrated. The silica chain length in C S H increases with the silicon concentration and the calcium content in the interlayer space with the calcium concentrations. Sodium and potassium are taken up in the interlayer space preferentially at low calcium concentrations and thus by low Ca/Si C S H. Aluminium uptake in C S H increases strongly at higher aluminium concentrations in the solution. At low Ca/Si aluminium substitutes silica in the bridging position at Ca/Si. > 1 aluminium is bound in TAH. Recently developed ther…
Aqueous Solubility Diagrams for Cementitious Waste Stabilization Systems: II, End-Member Stoichiometries of Ideal Calcium Silicate Hydrate Solid Solu…
2001
Solubility in the fully hydrated CaO–SiO2–H2O system can be best described using two ideal C-S-H-(I) and C-S-H-(II) binary solid solution phases. The most recent structural ideas about the C-S-H gel permit one to write stoichiometries of polymerized C-S-H-(II) end-members as hydrated precursors of the stable tobermorite and jennite minerals in the form of 5Ca(OH)2·6SiO2·5H2O and 10Ca(OH)2·6SiO2·6H2O, respectively. For thermodynamic modeling purposes, it is more convenient to express the number of basic silica and portlandite units in these stoichiometries using the coefficients nSi and nCa. Thermodynamic solid-solution aqueous-solution equilibrium modeling by applying the Gibbs energy minim…
NMR and Infrared Spectroscopies of C-S-H and Al-Substituted C-S-H Synthesised in Alkaline Solutions
1998
(C,N)-(S,A)-H samples have been synthesised from mixes of different CaO/SiO2 and AI(OH)3/SiO2 ratios in stirred suspensions in more or less concentrated soda solutions. The stoichiometry and spectroscopic characteristics of samples have been studied by FTIR, 27A1 and 29Si MAS NMR spectroscopies. The structural changes induced by substitutions have been discussed on the basis of the dreiketten structure of the tobermorite silicate chains.
Revised Atomistic Models of the Crystal Structure of C–S–H with high C/S Ratio
2016
Abstract The atomic structure of calcium-silicate-hydrate (C1.67–S–H x ) has been studied. Atomistic C–S–H models suggested in our previous study have been revised in order to perform a direct comparison of energetic stability of the different structures. An extensive set of periodic structures of C–S–H with variation of water content was created, and then optimized using molecular dynamics with reactive force field ReaxFF and quantum chemical semiempirical method PM6. All models show organization of water molecules inside the structure of C–S–H. The new geometries of C–S–H, reported in this paper, show lower relative energy with respect to the geometries from the original definition of C–S…