Confined water dissociation in microporous defective silicates: Mechanism, dipole distribution, and impact on substrate properties

Hegoi Manzano, Sina Moeini, Francis Marinelli, Adri C.T. Van Duin, Franz Josef Ulm, Roland J.M. Pellenq

Research output: Contribution to journalArticlepeer-review

184 Scopus citations

Abstract

Interest in microporous materials has risen in recent years, as they offer a confined environment that is optimal to enhance chemical reactions. Calcium silicate hydrate (C-S-H) gel, the main component of cement, presents a layered structure with sub-nanometer-size disordered pores filled with water and cations. The size of the pores and the hydrophilicity of the environment make C-S-H gel an excellent system to study the possibility of confined water reactions. To investigate it, we have performed molecular dynamics simulations using the ReaxFF force field. The results show that water does dissociate to form hydroxyl groups. We have analyzed the water dissociation mechanism, as well as the changes in the structure and water affinity of the C-S-H matrix and water polarization, comparing the results with the behavior of water in a defective zeolite. Finally, we establish a relationship between water dissociation in C-S-H gel and the increase of hardness due to a transformation from a two- to a three-dimensional structure.

Original languageEnglish (US)
Pages (from-to)2208-2215
Number of pages8
JournalJournal of the American Chemical Society
Volume134
Issue number4
DOIs
StatePublished - Feb 1 2012

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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