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RESEARCH PRODUCT
Revised Atomistic Models of the Crystal Structure of C–S–H with high C/S Ratio
Valera VeryazovAndré NonatLuc NicoleauGoran Kovačevićsubject
Chemistry0211 other engineering and technologiesStructure (category theory)ThermodynamicsTobermorite02 engineering and technologyCrystal structure021001 nanoscience & nanotechnologyC-S-H Structure ; Atomistic Simulation ; ReaxFF Force Field ; Semiempirical Quantum ChemistryStability (probability)Physical ChemistryInorganic ChemistryMolecular dynamics021105 building & constructionTheoretical chemistryPhysical chemistryMoleculePhysical and Theoretical ChemistryReaxFF0210 nano-technologyTheoretical Chemistrydescription
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–H models. Model that corresponds to calcium enriched tobermorite structure has the lowest relative energy and the density closest to the experimental values.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-05-01 |