The role of defects in the formation of hierarchical AlOOH-based nanomaterials for biomedical applications

Alexey A. Tsukanov, Sergey G. Psakhie

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

An important component of modern biomedicine is the development and use of hybrid bioactive nanomaterials with a hierarchical structure. The unique physical and chemical properties of low-dimensional aluminum oxyhydroxide nanomaterials with an irregular structure make it a promising base for the creation of hierarchical nanoagents with biological activity. Therefore, it is of fundamental and applied importance to study the interaction of organic molecules and ions of a biological medium with irregular fragments of folded (crumpled) two-dimensional aluminum oxyhydroxide nanostructures. This paper uses all-atom molecular dynamics models to investigate numerically the interaction of AlOOH fragments with a biomolecule and the formation of a hybrid nanocomplex in the zone of a nanosheet defect. The free energy of hybrid complex formation in the region with an irregular structure of AlOOH is estimated using steered molecular dynamics. It is shown by the example of a defect observed as nanosheet folding with a kink that the irregular regions of low-dimensional nanomaterial can play a major role in the adsorption of ions of a biological medium and the formation of hierarchical organo-inorganic complexes with bioactive molecules.

Original languageEnglish
Title of host publicationMechanics, Resource and Diagnostics of Materials and Structures, MRDMS 2018
Subtitle of host publicationProceedings of the 12th International Conference on Mechanics, Resource and Diagnostics of Materials and Structures
EditorsSunder Ramasubbu, Eduard S. Gorkunov, Victor E. Panin
PublisherAmerican Institute of Physics Inc.
Volume2053
ISBN (Electronic)9780735417816
DOIs
Publication statusPublished - 19 Dec 2018
Event12th International Conference on Mechanics, Resource and Diagnostics of Materials and Structures, MRDMS 2018 - Ekaterinburg, Russian Federation
Duration: 21 May 201825 May 2018

Conference

Conference12th International Conference on Mechanics, Resource and Diagnostics of Materials and Structures, MRDMS 2018
CountryRussian Federation
CityEkaterinburg
Period21.5.1825.5.18

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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