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Cited by 284

The DOI matches its Crossref record; 59 of the 59 references it cites were found in a registry or an index.

Glassy Nature of Water in an Ultraconfining Disordered Material: The Case of Calcium−Silicate−Hydrate

Youssef, Mostafa, Pellenq, Roland J.-M., Yildiz, Bilge·2011·Journal of the American Chemical Society
DOI 10.1021/ja107003a
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Abstract

We present the structural and dynamic nature of water ultraconfined in the quasi-two-dimensional nanopores of the highly disordered calcium-silicate-hydrate (C-S-H), the major binding phase in cement. Our approach is based on classical molecular simulations. We demonstrate that the C-S-H nanopore space is hydrophilic, particularly because of the nonbridging oxygen atoms on the disordered silicate chains which serve as hydrogen-bond acceptor sites, directionally orienting the hydrogen atoms of the interfacial water molecules toward the calcium-silicate layers. The water in this interlayer space adopts a unique multirange structure: a distorted tetrahedral coordination at short range up to 2.7 Å, a disordered structure similar to that of dense fluids and supercooled phases at intermediate range up to 4.2 Å, and persisting spatial correlations through dipole-dipole interactions up to 10 Å. A three-stage dynamics governs the mean square displacement (MSD) of water molecules, with a clear cage stage characteristic of the dynamics in supercooled liquids and glasses, consistent with its intermediate-range structure identified here. At the intermediate time scales corresponding to the β-relaxation of glassy materials, coincident with the cage stage in MSD, the non-Gaussian parameter indicates a significant heterogeneity in the translational dynamics. This dynamic heterogeneity is induced primarily because of the heterogeneity in the distribution of hydrogen bond strengths. The strongly attractive interactions of water molecules with the calcium silicate walls serve to constrain their motion. Our findings have important implications on describing the cohesion and mechanical behavior of cement from its setting to its aging.

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Metadata

Authors
Youssef, M., Pellenq, R. J.-M., & Yildiz, B.
Venue
Journal of the American Chemical Society
Publisher
American Chemical Society (ACS)
Published
2011-02-04
Volume
133
Issue
8
Pages
2499-2510
ISSN
  • 0002-7863 (ISSN-L)
  • 1520-5126
DOI
10.1021/ja107003a
OpenAlex
W2326944431
Cited by
284
References
59
FWCI
37.91
Type
journal article
Language
en
Open access
closed

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