It is a fact that utilizing additives is a effectual approach to create an ameliorated concrete, but researchers still have a long way to gain a deep insight of the manner of interior and surface interactions of this components at the molecular scale. The objective of this study is merging nano-silica/zinc-titanate nanoparticles(NZ), zinc-titanate nanoparticles/Dawson(DZ), nano-silica/Dawson(ND), and nano-silica/zinc-titanate nanoparticles/Dawson(NDZ) with ordinary and self-compacting concrete(SCC) to specify the surface and interface interactions, and hydrogen bonds as well as their influences on the mechanical properties of mentioned concretes. Through the quantum mechanical studies, the adsorption energies for optimized geometries of NZ, DZ, ND, and NDZ perused, and NDZ was determined as the most stable structure with more and stronger formed hydrogen and partially covalent bonds. From the value of absorption energies point of view, NZ, ND, and DZ functioned much weaker than what NDZ did, so NDZ has the most binding energy. Accordingly, the use of NDZ could make the system substantially stable and rose the amount of adsorption. In another track, ordinary concrete and SCC including the dosage of 1–5% of NZ, DZ, ND, and NDZ were tested for compressive, tensile and flexural strength. The percentage of water absorption after 0.5, 24 and 72 h and the rate of concrete creep strain after 50, 150 and 250 days were determined. The experimental studies reported an increase up to 34.6%, 10.1%, and 15.6%, respectively, for compressive, tensile and flexural strength of ordinary concrete. This optimum growth obtained for compressive, tensile and flexural strength of SCC as 35%, 14.9%, and 24.5%, respectively. These trends were in line with quantum mechanical studies, and the same sequence observed for adsorption energies. It is also clarified that this growth in strength could be considered as a function of the hydrogen bonds and other interactions on the surface of the additives. This area of research due to its interdisciplinary nature would own many potentials to be pioneering with creating an opening gateway to connect sciences and engineering like chemistry, material science, nanotechnology, and field of engineering to encourage a broad spectrum of contribution in the engineering sciences and applications.

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