Naslov (eng)

Predicting corrosion inhibition effectiveness by molecular descriptors of weighted chemical graphs

Autor

Tratnik, Niko
Žigert Pleteršek, Petra
Radenković, Slavko
Redžepović, Izudin
Finšgar, Matjaž

Opis (eng)

Abstract: Corrosion inhibitors are chemical substances used to alleviate the process of corrosion. The efficiency of a corrosion inhibitor is determined by a corrosion inhibition effectiveness (IE). It can be calculated based on the experimentally obtained measures. The aim of this paper is to predict corrosion inhibition effectiveness from the molecular descriptors (topological indices). Since corrosion inhibitors are heteroatomic molecules, we use weighted molecular graphs to model them. Various distance-, degree-, and eigenvalue-based topological indices of weighted molecular graphs are calculated. Moreover, correlations between these topological indices and corrosion inhibition effectiveness are examined. Finally, the topological indices that are the best predictors of corrosion inhibition effectiveness are applied to obtain linear regression models.

Jezik

engleski

Datum

2021

Licenca

Ovo delo je licencirano pod uslovima licence
Creative Commons CC BY 4.0 - Creative Commons Autorstvo 4.0 International License.

http://creativecommons.org/licenses/by/4.0/legalcode

Predmet

Keywords: corrosion inhibitors, corrosion inhibition effectiveness, molecular descriptors, weighted molecular graphs, correlation

Deo kolekcije (1)

o:28516

Radovi nastavnika i saradnika Državnog univerziteta u Novom Pazaru