Molecular Dynamic Simulation of Alkali-Activated Materials Based on Quantitative XRD
WANG Qing
LI Hewei
DING Zhaoyang
ZHANG Qiang
ZHAO Mingyu
Abstract：A molecular model of alkali-activated gels was proposed.Rietveld refining and internal standard quantitative X-ray diffraction(QXRD)were used to analyze the crystalline phase composition of alkali activated material,and the amorphous phase chemical composition was compared with the X-ray fluorescence analysis(XRF)results.The short-range ordered structure of the amorphous phase of the alkali-activated gelled material was obtained by X-ray diffraction(XRD)peak separation method.The structures of sodium silicate aluminate hydrate(N-A-S-H)and calcium silicate aluminate hydrate(C-A-S-H)were constructed using Materials Studio software and verified by molecular dynamics simulation of the radial distribution function and volume modulus.The results show that the near-range ordered structure of N-A-S-H gel is close to that of sodalite.The near-range ordered structure of C-A-S-H gel is similar to that of calcium-aluminite hydrate.The radial distribution function and volume modulus are used to verify the accuracy of the model construction.The molecular dynamic simulation in this paper is based on the XRD test results of actual samples,which is more authentic and innovative than the method using only software simulation.
Keywords：alkali-activated materialreaction productX-ray diffractionRietveld refinementXRD peak separation methodmolecular dynamic simulation
Publication Date：2025-05-30
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)
Pages：8( 483-490 )