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Abstract. The interaction between hydroxyapatite (HA) and chitosan (CS) is discussed in terms the electronic properties using Density Functional Theory (DFT) method. According to the calculation data, CS interacts through its hydrogen bonding with OH−, Ca2+ and PO43− of HA. The results indicate that there is no charge transfer and no ionization as a result of the proposed interactions. A decrease in band gap took place due to HA/CS interactions. The present computational work of nanosized particles postulate that stable blends are obtained in terms of the calculated thermodynamic parameters. The increased total dipole moment and decreased band gap energies dedicate these nanocomposites for many medical applications.
Key words. chitosan, hydroxyapatite, DFT, nanocomposite, modeling.
DOI: http://uzpolymerjournal.com/articles/article.php?id=230208
Citation: Nurgaliev I.N., Burkhanova N.J., Rashidova S.Sh., DFT INVESTIGATION OF CHITOSAN/HYDROXYAPATITE INTERACTION FOR NANOCOMPOSITE CREATION. Uzbekistan Journal of Polymers, Vol. 2(2) 2023: pp.79-86. DOI: http://uzpolymerjournal.com/articles/article.php?id=230208
Announcement text goes here and the text goes here. We present an action from which the dynamics of homogeneous cosmologies can be derived. The action has no dependence on scale within the system and hence is more parsimonious in its description than the Einstein-Hilbert action.
Text text goes here and the text goes here. We present an action from which the dynamics of homogeneous cosmologies can be derived. The action has no dependence on scale within the system and hence is more parsimonious in its description than the Einstein-Hilbert action.