Microscopic understanding of the reaction path and gas production mechanism of key functional groups in coal: Combination of molecular dynamics, quantum chemistry and experimental research
Binrui Li, Hongqing Zhu, Lei Zhang, Rui Li, Linhao Xie, Erhui Zhang, Baolin Qu, Lintao Hu
Topics & Concepts
Mechanism (biology)Key (lock)Chemical physicsMolecular dynamicsChemistryQuantum chemistryPath (computing)QuantumProduction (economics)Reaction mechanismBiochemical engineeringComputational chemistryNanotechnologyComputer scienceMaterials sciencePhysicsOrganic chemistryCatalysisQuantum mechanicsEconomicsMacroeconomicsProgramming languageEngineeringComputer securityCoal Properties and UtilizationCoal and Coke Industries ResearchCoal and Its By-products