Semi-empirical supported, Ab initio derived thermodynamic properties for ClO2 and its sub and extended species, applied in water treatment cycles

Misheer, NatashaNdungu, Patrick GathuraPretorius, Jan A.2024-10-232024-10-232024-10Misheer, N., Ndungu, P.G. & Pretorius, J.A. 2024, 'Semi-empirical supported, Ab initio derived thermodynamic properties for ClO2 and its sub and extended species, applied in water treatment cycles', Heliyon, vol. 10, no.20, art. e38796, pp. 1-15, doi : 10.1016/j.heliyon.2024.e38796.2405-8440 (online)10.1016/j.heliyon.2024.e38796http://hdl.handle.net/2263/98720DATA AVAILABILITY : The data used to support the findings of this study are included in the article and within the supplementary information file.Please read abstract in the article.en© 2024 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).Natural organic matter (NOM)Chlorine dioxide (ClO2)Gibbs ensemble Monte Carlo (GEMC)Semi-empirical quantumRadicalsIonsWater treatment cyclesSDG-06: Clean water and sanitationSemi-empirical supported, Ab initio derived thermodynamic properties for ClO2 and its sub and extended species, applied in water treatment cyclesArticle