Perception of the reciprocal influences of the formed interactions and hydrogen bonds, and adsorption energies between zinc-titanate nanoparticles/nano-silica/Dawson heteropolyacid hybrid- water on the positive alternation trends of the strength and properties of ordinary and self-compacting concrete: A systematic study through the quantum mechanical theory and experimental engineering studies

Amir Mohammad Mozhdehi, Amir Hossein Sharifi, Ahmad Ganjali, Ali Morsali, Sepehr Sharifi, Farnaz Naghavi, Fatemeh F. Bamoharram, Mika Sillanpää

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number115318
JournalJournal of Molecular Liquids
Volume326
DOIs
Publication statusPublished - 15 Mar 2021
Externally publishedYes

Keywords

  • Adsorption energy
  • Dawson heteropolyacid
  • Hydrogen bonding
  • Ordinary concrete/SCC strength
  • Quantum mechanical theory
  • Zinc-titanate nanoparticles

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Fingerprint

Dive into the research topics of 'Perception of the reciprocal influences of the formed interactions and hydrogen bonds, and adsorption energies between zinc-titanate nanoparticles/nano-silica/Dawson heteropolyacid hybrid- water on the positive alternation trends of the strength and properties of ordinary and self-compacting concrete: A systematic study through the quantum mechanical theory and experimental engineering studies'. Together they form a unique fingerprint.

Cite this