Water dynamics in calcium silicate hydrates probed by inelastic neutron scattering and molecular dynamics simulations

Zhakiyeva Z. Magnin V. Poulain A. Campillo S. Asta M.P. Besselink R. Gaboreau S. Claret F. Grangeon S. Rudic S. Rols S. Jiménez-Ruiz M. Bourg I.C. Van Driessche A.E.S. Cuello G.J. Fernández-Martínez A.
October 2024 Elsevier Ltd

Cement and Concrete Research
2024 #184

Calcium-silicate-hydrate (C-S-H) is a disordered, nanocrystalline material, acting as a primary binding phase in Portland cement. C-S-H and C-A-S-H (an Al-bearing substitute present in low-CO₂ cement) contain thin films of water on solid surfaces and inside nanopores. Water controls multiple chemical and mechanical properties of C-S-H, including drying shrinkage, ion transport, creep, and thermal behavior. Therefore, obtaining a fundamental understanding of its properties is essential. We applied a combination of inelastic incoherent neutron scattering and molecular dynamics simulations to unravel water dynamics in synthetic C-(A)-S-H conditioned at five hydration states (from drier to more hydrated) and with three Ca/Si ratios (0.9, 1, and 1.3). Our results converge towards a picture where the evolution from thin layers of interfacial water to bulk-like capillary water is dampened by the structure of C-(A)-S-H. In particular, the hydrophilic Ca²⁺ sites organize the distribution of interfacial C-(A)-S-H water.

C-(A)-S-H , Inelastic neutron scattering , Interfacial water , Low CO₂ cements , Molecular dynamics simulations , Nanoporous vs bulk-like water , Water dynamics

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Institut Laue-Langevin, Grenoble, 38042, France
University of Grenoble Alpes, University of Savoie Mont Blanc, CNRS, IRD, IFSTTAR, ISTerre, Grenoble, 38000, France
Nazarbayev University, Core Facilities, Kabanbay Batyr Ave. 53, Astana, 010000, Kazakhstan
University of Grenoble Alpes, University of Savoie Mont Blanc, CNRS, IRD, IFSTTAR, ISTerre, Grenoble, 38000, France
Department of Civil and Environmental Engineering and High Meadows Environmental Institute, Princeton University, Princeton, 08544, NJ, United States
Instituto Andaluz de Ciencias de la Tierra (IACT), CSIC – University of Granada, Granada, Armilla, E-18100, Spain
ISIS Neutron & Muon Source, STFC Rutherford Appleton Laboratory, Chilton, Oxfordshire, Didcot, OX11 0QX, United Kingdom
BRGM, Orléans Cedex 2, F-45060, France
Department of Mineralogy and Petrology, University of Grenada, Grenada, 18071, Spain

Institut Laue-Langevin
University of Grenoble Alpes
Nazarbayev University
University of Grenoble Alpes
Department of Civil and Environmental Engineering and High Meadows Environmental Institute
Instituto Andaluz de Ciencias de la Tierra (IACT)
ISIS Neutron & Muon Source
BRGM
Department of Mineralogy and Petrology

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