Mechanistic insights into coal pyrolysis in hydrogen-rich atmospheres via ReaxFF MD
Zibo Huang, Panxi Yang, Qianru Liu, Wenjing Zhou, Jinjia Wei, Zhiqiang Wu
Topics & Concepts
ReaxFFCharPyrolysisRadicalChemistryCoalCoal tarProduct distributiontar (computing)Chemical engineeringOrganic chemistryHydrogenRaw materialOxygenPhotochemistryHydrogen bondInorganic chemistryAtmosphere (unit)Chemical reactionDecompositionAnalytical Chemistry (journal)Physical chemistryThermochemical Biomass Conversion ProcessesCoal Properties and UtilizationChemical Looping and Thermochemical Processes