Molecular modeling of chemical admixtures; opportunities and challenges

AK Mohamed and SA Weckwerth and RK Mishra and H Heinz and RJ Flatt, CEMENT AND CONCRETE RESEARCH, 156, 106783 (2022).

DOI: 10.1016/j.cemconres.2022.106783

Chemical admixtures are an essential ingredient of modern concrete mix, but many of their molecular scale working mechanisms remain poorly described. In this respect, recent advances in computational methods, provide a unique opportunity to gain the needed molecular level insights into the mechanism of action of chemical admixtures in cementitious systems. Such studies are slowly increasing in number and this paper proposes a review on approaches that deal with molecular simulations of chemical admixtures. The key properties studied so far are mainly adsorption behaviors and conformations of monomers, oligomers and polymers (molecular weight similar to 10,000 g/mol). Our aim is to identify opportunities, challenges and give perspectives on the future of molecular modeling of chemical admixture-cement interactions.

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