A Molecular Level Interpretation of the Underlying Chemical Phenomenon of Semi‐coke and Coke Formation: A Treatise from Ab Initio Calculations

• Published in: ChemistrySelect (Weinheim) Vol. 7; no. 48
• Main Authors: Sen, Kaushik, Debnath, Tanay, Ghorai, Soumitra, Nag, Debjani, Dash, Pratik S.
• Format: Journal Article
• Language: English
• Published: 27.12.2022
• Subjects: carbonization; chemical structure transformation; coke making; DFT; molecular mechanism

Chemistry of coke formation has been subject to a wide array of experimental investigations since the advent of industrial coal carbonization process. Roles of different additives in inducing chemical modifications have been examined in this regard. However, similar computational quantum chemistry c...