Molecular modeling of chemical admixtures; opportunities and challenges

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