Kratko priopćenje

https://doi.org/10.5562/cca3873

Predicting Corrosion Inhibition Effectiveness by Molecular Descriptors of Weighted Chemical Graphs

Niko Tratnik ; Faculty of Natural Sciences and Mathematics, University of Maribor, Slovenia
Slavko Radenković ; Faculty of Science, University of Kragujevac, Serbia
Izudin Redžepović ; Faculty of Science, University of Kragujevac, Serbia
Matjaž Finšgar ; Faculty of Chemistry and Chemical Engineering, University of Maribor, Slovenia
Petra Žigert Pleteršek ; Faculty of Natural Sciences and Mathematics, University of Maribor, Slovenia

Sažetak

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.

Ključne riječi

corrosion inhibitors; corrosion inhibition effectiveness; molecular descriptors; weighted molecular graphs; correlation

Hrčak ID:

277683

URI

https://hrcak.srce.hr/277683

Datum izdavanja:

26.4.2022.

Posjeta: 1.396 *