Bowen, PaulGalmarini, Sandra CarolineValavi, Masood2022-01-172022-01-172022-01-17202210.5075/epfl-thesis-9473https://infoscience.epfl.ch/handle/20.500.14299/184603Calcium-Silicate-Hydrate (C-S-H) has been studied extensively over the last few decades to gain understanding toward the underlying mechanism of different stages during cement hydration. The variable stoichiometry and nanocrystallinity of C-S-H makes it difficult to characterize experimentally. The second most abundant hydration product of cement is portlandite which has a simpler crystalline structure in comparison to C-S-H and has been used as a training/building system for future simulation of C-S-H bulk and surfaces. In this PhD project we are interested in a better fundamental understanding of the interaction of sulfate and secondary ions (Aluminium, Magnesium,...) with cementitious materials (e.g. portlandite and C-S-H). It has been shown that sulfate considerably affects the morphology of growing portlandite and C-S-H which will affect the physical properties of cement and concrete. A better fundamental understanding of this adsorption or incorporation into bulk structures will improve our understanding of the growth of C-S-H in the presence of such ions. In this project, utilizing molecular dynamics and metadynamics, we will systematically investigate the interaction of ions found in cement pore solutions with portlandite and C-S-H. For this purpose, we will use the Brick model recently developed in our group by Mohamed et al. (1) to create model structures for the C-S-H. We also have started to develop a new force field (ERICA FF1) which constitute different atom types needed for these simulations which are not included in previous cement force fields (Cement FF1 (2) and Cement FF2 (3)â   .enCementMolecular dynamicMetadynamicportlanditeC-S-Hthesis::doctoral thesis