Development of a universal cement behavior model using molecular-level simulations and laboratory nano-testing techniques

Project: Research

Project Details


Cement paste is one of the complex composite systems due to the presence of multi-scale phases with different morphologies. The calcium silicate hydrate (C-S-H), which is the principal binder phase in hardening cement, is responsible for the strength and stiffness of cement paste. In this regard, this proposed project is dedicated to develop a comprehensive and universal cementitious material behaviour model by employing the molecular-level simulations based on the modified universal force field (UFF) and the atomic force microscopy (AFM) testing. The model would be able to predict universally the strength, stiffness, and durability behavior of the cement/cementitious material in paste, mortar, and concrete. As a special case of the general model, the interaction between nanosilica (NS) and C-S-H gel will be studied, and the structure-property correlation will be defined and explained through the molecular-level simulations. Accordingly, molecular dynamics (MD) simulation will give in-depth understanding of the interaction mechanism at the atomic level that will be resulting in improving the macroscopic performance of cement paste. In addition, micro- and macro-investigations will be carried out to verify the simulation results. Therefore, the experimental techniques, including mechanical properties (compressive and flexural strengths), XRD, SEM and AFM will be conducted in this project.
Effective start/end date1/04/201/10/22


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