Kovačević, Goran; Nicoleau, Luc; Nonat, Andre; Veryazov, Valera (2016) Revised atomistic models of the crystal structure of C–S–H with high C/S ratio. Zeitschrift für Physikalische Chemie . ISSN 0942-9352 (In Press)
|
PDF
- Accepted Version
- article
Download (606kB) | Preview |
Abstract
The atomic structure of calcium-silicate-hydrate ( C 1.67 −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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | C–S–H structure; atomistic simulation; reaxFF force field, semiempirical quantum chemistry |
| Subjects: | NATURAL SCIENCES > Chemistry > Physical Chemistry NATURAL SCIENCES > Chemistry > Theoretical Chemistry NATURAL SCIENCES > Chemistry > Inorganic Chemistry |
| Divisions: | Division of Materials Physics |
| Depositing User: | Goran Kovačević |
| Date Deposited: | 06 Jun 2016 13:05 |
| URI: | http://fulir.irb.hr/id/eprint/2792 |
| DOI: | 10.1515/zpch-2015-0718 |
Actions (login required)
 |
View Item |
Altmetric
Altmetric
