Structurally explicit composition model of petroleum vacuum residue

•A computer program was created to model composition of petroleum vacuum residues.•A custom-made molecule core library containing 324 cores was built.•A “molecular sieve” consents generation of species that are proven to exist.•Data analysis of the experimental results were compared with simulation...

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Veröffentlicht in:	Fuel (Guildford) 2021-09, Vol.300, p.120977, Article 120977
Hauptverfasser:	Haktanır, Mert, Karahan, Seda, Yaşar, Muzaffer
Format:	Artikel
Sprache:	eng
Schlagworte:	Composition Composition modeling Computational chemistry Computer applications Consents Data analysis Experimentation Fuels Initial conditions Molecular characterization Molecular modelling Molecular sieves Molecular structure Monte-Carlo Petroleum Petroleum residues Petroleum vacuum residue Residues Simulation Stochastic models Stochasticity Vacuum
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