High-throughput atomistic modeling of nanocrystalline structure and mechanics of calcium aluminate silicate hydrate.

Both computational and experimental MCL present a decreasing trend with increasing Ca/Si ratios and increasing trend with the increase of Al/Si ratios.

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In contrast, this work focuses on a higher range of Ca/Si ratios (1.3–1.9), where the interlayer spacing exhibits an increasing trend with the increase of excessive interlayer Ca 2+ ions (Fig. 3d ).

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