Effect of the heteroatom presence in different positions of the model asphaltene structure on the self-aggregation: MD and DFT study
Ali Ekramipooya, Farshad Mirzaee Valadi, Ali Farisabadi, Mohammad Reza Gholami
Topics & Concepts
HeteroatomChemistryAsphalteneSide chainSolubilityMolecular dynamicsDensity functional theoryHydrogen bondOrganic chemistryComputational chemistryRing (chemistry)MoleculePolymerPetroleum Processing and AnalysisComputational Drug Discovery MethodsPhase Equilibria and Thermodynamics