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Insight into molecular interactions between condensed aromatics in high-temperature coal tar and organic solvents by combining experimental, density functional theory, and molecular dynamics

Weiwei Yan, Xian‐Yong Wei, Jun Li, Zhi-Hao Ma, Guang‐Hui Liu, Yangyang Zhang, Zhixin Li, Mengxiao Wang, Zhi‐Min Zong, Baojun Wang

2021Fuel17 citationsDOI

Topics & Concepts

Chemistryvan der Waals forceHeteroatomDensity functional theoryStackingHydrogen bondRecrystallization (geology)Intermolecular forceNaphthaleneSolvationAromaticityExtraction (chemistry)Molecular dynamicsEtherComputational chemistryPhysical chemistrySolventOrganic chemistryMoleculeRing (chemistry)BiologyPaleontologyAnalytical Chemistry and ChromatographyChemical Thermodynamics and Molecular StructurePetroleum Processing and Analysis
Insight into molecular interactions between condensed aromatics in high-temperature coal tar and organic solvents by combining experimental, density functional theory, and molecular dynamics | Litcius