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Mechanistic exploration of tar-rich coal pyrolysis through ReaxFF MD simulation coupled with experimental validation

Zibo Huang, Hong Liu, Jingyuan Hao, Wenjing Zhou, Zhiqiang Wu, Jinjia Wei

2024Journal of the Energy Institute26 citationsDOI

Topics & Concepts

ReaxFFPyrolysistar (computing)CoalCoal tarChemistryProcess engineeringMolecular dynamicsEngineeringWaste managementComputer scienceComputational chemistryProgramming languageInteratomic potentialThermochemical Biomass Conversion ProcessesEnergetic Materials and CombustionIron and Steelmaking Processes
Mechanistic exploration of tar-rich coal pyrolysis through ReaxFF MD simulation coupled with experimental validation | Litcius