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Revised atomistic m...
Revised atomistic models of the crystal structure of C-S-H with high C/S ratio
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- Kovačević, Goran (författare)
- Ruder Boskovic Institute,Lund University
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- Nicoleau, Luc (författare)
- BASF Construction Solutions GmbH
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- Nonat, André (författare)
- University of Burgundy - Franche-Comté
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- Veryazov, Valera (författare)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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(creator_code:org_t)
- 2016-05-02
- 2016
- Engelska 14 s.
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Ingår i: Zeitschrift fur Physikalische Chemie. - : Walter de Gruyter GmbH. - 0942-9352 .- 2196-7156. ; 230:9, s. 1411-1424
- Relaterad länk:
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http://dx.doi.org/10...
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https://www.degruyte...
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https://lup.lub.lu.s...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The atomic structure of calcium-silicate-hydrate (C1.67-S-Hx) 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 diferent 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 feld 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 defnition 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- Atomistic simulation
- C-S-H structure
- ReaxFF force field
- Semiempirical quantum chemistry
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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