Theoretical exploration of the reactivity of cellulose models under non‐thermal plasma conditions—mechanistic and NBO studies

Autor:	Walid Lamine, Francois Jerome, Gilles FRAPPER, Frédéric Guégan
Rok vydání:	2022
Předmět:	Computational Mathematics Hydroxyl Radical Hydrolysis General Chemistry Cellulose
Zdroj:	Journal of Computational Chemistry. 43:1334-1341
ISSN:	1096-987X 0192-8651
Popis:	Mechanistic details of cellulose depolymerization by non-thermal (atmospheric) plasma (NTAP) remains under-explored given the complexity of the medium. In this study, we have investigated the reaction mechanism of glycosidic-bond degradation triggered by reaction with hydroxyl radicals, considered as the principal reactive species in NTAP medium. In the first step of reaction sequence, H-abstraction reactions by HO
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e15878c661283ab87459f647be5a1ef0 https://doi.org/10.1002/jcc.26934 Zobrazit plný text záznamu Plný text