Theoretical process of rubber nano-coating on calcium silicate hydrate film for durable cementitious materials

XD Zhu and A Zaoui and W Sekkal, CONSTRUCTION AND BUILDING MATERIALS, 397, 132441 (2023).

DOI: 10.1016/j.conbuildmat.2023.132441

The lifetime of building materials is a significant challenge and is strongly related to their surface state and impermeability. This work is dedicated to an in-depth analysis of rubber coating process on Calcium- SilicateHydrate (CSH) surface. By means of molecular dynamics simulations and using a combination potential of a general force field (CLAYFF) and the consistent-valence force field (CVFF), it is found that the efficiency of coating with TPI (1,4-trans-Polyisoprene) and CPB (1,4-cis-Polybutadiene) than CPI (1,4-cis-Polyisoprene) and TPB (1,4-trans-Polybutadiene). The obtained surface energy of TPI and CPB coated CSH drastically drops from the range of 698-740 mJ/m2 to 46.3-48.4 mJ/m2. Consequently, the averaged contact angle between water nanodroplet and rubber coated CSH surface is obtained in the range of 92.85 degrees and 98.11 degrees, making hydrophobic the nano-coated CSH surface. The interfacial adhesion analysis between rubber film and CSH surface gives a work of adhesion in the range of 49.42 mJ/m2 to 92.76 mJ/m2, in agreement with experimental measurements.

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