Hydrogen bond connectivity in jennite from ab initio simulations

Journal Article · Mon Dec 15 00:00:00 EST 2008 · Cement and Concrete Research

DOI:https://doi.org/10.1016/j.cemconres.2008.08.004· OSTI ID:21208377

Churakov, Sergey V. ^[1]

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1. Paul Scherrer Institut, Laboratory for Waste Management, CH-5232 Villigen PSI (Switzerland), E-mail: [e-mail]

The protonation scheme and the hydrogen bond connectivity in the structure of jennite were investigated by ab initio molecular dynamics simulations. The calculated statistics of hydrogen bonds at ambient conditions is consistent with the protonation scheme proposed by Bonaccorsi et al. (2004) based on the bond valence theory. The protons in the system are associated with the {identical_to}2Ca-OH linkage and H{sub 2}O molecules. The dangling Si-O bond on the bridging tetrahedra is de-protonated. The proton dynamics revealed in the molecular dynamic simulations explains the apparent discrepancies in the NMR and X-ray diffraction studies of jennite.

• OSTI ID: 21208377
• Journal Information: Cement and Concrete Research, Vol. 38, Issue 12; Other Information: DOI: 10.1016/j.cemconres.2008.08.004; PII: S0008-8846(08)00154-3; Copyright (c) 2008 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0008-8846
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CALCIUM SILICATES
HYDRATES
HYDROGEN
MOLECULAR DYNAMICS METHOD
NUCLEAR MAGNETIC RESONANCE
PROTONS
SIMULATION
STATISTICS
X-RAY DIFFRACTION