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chemical building blocks¿ in a reduced unit cell of 14 Å tobermorite called the Brick Model. In this model, a string of characters can represent the multitude of structural features in C-S-H with precise control over its arrangement. The model can efficiently capture the structural features of C-S-H and can propose a probable full scale atomic structure of C-S-H including surfaces. We discovered a
bridging¿ calcium position using Dynamic Nuclear Polarization Nuclear Magnetic Resonance (DNP NMR) experiments combined with density functional theory (DFT) calculations on structures generated using the brick model. With molecular dynamics simulations (MD), we looked at the intricate interlayer structure of C-S-H.
To further understand the complex interlayer structure of C-S-H and the interaction between the defects within the bulk material, the brick model was used to generate a variety of distinct defects and calculate their enthalpies. Our results indicate that the presence of silanols in C-S-H are energetically unfavourable and a lower water content results in a more ordered or crystalline interlayer region. We discovered a second new enthalpically stable position for the interlayer calcium and identified two types of water based on their ¿crystallinity¿ or how strongly the water molecules are coordinated to calcium ions in the interlayer. The results on the defects¿ interactions indicate that the structural units of C-S-H with different interlayer volumes, due to the presence of different types of defects interact and create strains in the C-S-H sheet structure. However, the calculated interaction energy is not prohibitive of their existence. With these findings explanations for the lack of long range order or nano-crystallinity of C-S-H have been proposed which give us valuable insights into key aspects of C-S-H such as growth mechanisms and ageing. Thus the current results can be expected to facilitate the engineering of the C-S-H mesostructure and eventually leading to more sustainable and futuristic cements with less carbon footprint and energy demand.Florence Graezer Bideau, Thierry Marcel Theurillat