Time-dependent phase quantification and local structure analysis of hydroxide-activated slag via X-ray total scattering and molecular modeling

Kai Gong, Claire E. White

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Here, an approach to quantify the amorphous-to-disordered/crystalline transformation occurring in NaOH-activated ground granulated blast-furnace slag (GGBS) is outlined that combines atomistic modeling with in situ pair distribution function (PDF) analysis. Firstly, by using force-field molecular dynamics (MD) simulations, a detailed structural representation is generated for the amorphous GGBS that is in agreement with experimental X-ray scattering data. Use of this structural representation along with literature-derived structures for the reaction products allows for real space X-ray PDF refinement of the alkaline activation of GGBS, resulting in the quantification of all phases and the degree of reaction (DOR) as a function of reaction time. All phases and the DOR are seen to approximately follow a logarithmic-type time-dependent behavior up to 5 months, while at the early age (up to 11 h), the DOR is accurately captured by a modified pseudo-single step first-order reaction model. Lastly, the evolution of DOR is found to agree with several other complementary in situ data containing quantitative reaction information, including isothermal conduction calorimetry, Fourier transform infrared spectroscopy, and quasi-elastic neutron scattering.

Original languageEnglish (US)
Article number106642
JournalCement and Concrete Research
Volume151
DOIs
StatePublished - Jan 2022

All Science Journal Classification (ASJC) codes

  • Building and Construction
  • Materials Science(all)

Keywords

  • Alkali-activated materials
  • Blast-furnace slag
  • In situ pair distribution function analysis
  • Molecular dynamics simulations
  • Phase quantification

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