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Here, an approach to quantify the amorphous-to-disordered/crystallinetransformation occurring in NaOH-activated ground granulated blast-furnace slag(GGBS) is outlined that combines atomistic modeling with in situ pairdistribution function (PDF) analysis. Firstly, by using force-field moleculardynamics (MD) simulations, a detailed structural representation is generatedfor the amorphous GGBS that is in agreement with experimental X-ray scatteringdata. Use of this structural representation along with literature-derivedstructures for the reaction products allows for real space X-ray PDF refinementof the alkaline activation of GGBS, resulting in the quantification of allphases and the degree of reaction (DOR) as a function of reaction time. Allphases and the DOR are seen to approximately follow a logarithmic-typetime-dependent behavior up to 5 months, while at early age (up to 11 hours) theDOR is accurately captured by a modified pseudo-single step first-orderreaction model. Lastly, the evolution of DOR is found to agree with severalother complementary in situ data containing quantitative reaction information,including isothermal conduction calorimetry, Fourier transform infraredspectroscopy, and quasi-elastic neutron scattering.

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