Structure of Water Adsorbed on Nanocrystalline Calcium Silicate Hydrate Determined from Neutron Scattering and Molecular Dynamics Simulations

Zhanar Zhakiyeva, Gabriel J. Cuello, Henry E. Fischer, Daniel T. Bowron, Catherine Dejoie, Valerie Magnin, Sylvain Campillo, Sarah Bureau, Agnieszka Poulain, Rogier Besselink, Stephane Gaboreau, Sylvain Grangeon, Francis Claret, Ian C. Bourg, Alexander E.S. Van Driessche, Alejandro Fernandez-Martinez

Research output: Contribution to journalArticlepeer-review

Abstract

Calcium silicate hydrate (C-S-H) is a disordered, nanocrystalline material that acts as a primary binding phase in Portland cement. Thin films of water are present on the surfaces and in nanopores of C-S-H, impacting many of its chemical and mechanical properties, such as ion transport, creep, or thermal behavior. Despite decades of research, a full understanding of the structural details of adsorbed, confined, and bulk water in C-S-H remains elusive. In this work, we applied a multitechnique study involving molecular dynamics (MD) simulations validated by neutron diffraction with isotopic substitution (NDIS) and X-ray scattering methods to investigate the structure of water in C-S-H and C-A-S-H (an Al-bearing, low-CO2C-S-H substitute). Direct comparison of NDIS data with the MD results reveals that the structure of confined and interfacial water differs significantly from the bulk water and exhibits a larger degree of mesoscale ordering for more hydrated C-S-H structures. This observation suggests an important role of water as a stabilizer of the atomistic-level structure of C-S-H.

Original languageEnglish (US)
Pages (from-to)12820-12835
Number of pages16
JournalJournal of Physical Chemistry C
Volume126
Issue number30
DOIs
StatePublished - Aug 4 2022

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Fingerprint

Dive into the research topics of 'Structure of Water Adsorbed on Nanocrystalline Calcium Silicate Hydrate Determined from Neutron Scattering and Molecular Dynamics Simulations'. Together they form a unique fingerprint.

Cite this