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Light gasoil of catalytic cracking: A quantitative description of the physical properties by joint use of chromato‐mass‐spectrometry and molecular dynamics
Author(s) -
Ilyina Margarita G.,
Khamitov Edward M.,
Galiakhmetov Rail N.,
Mustafin Ildar A.,
Akhmetov Arslan F.,
Shayakhmetova Regina Kh.,
Mustafin Akhat G.
Publication year - 2020
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201800342
Subject(s) - chemistry , mass spectrometry , molecular dynamics , fluid catalytic cracking , hydrocarbon , distillation , analytical chemistry (journal) , catalysis , vacuum distillation , cracking , chromatography , organic chemistry , computational chemistry
In the present work, the composition and relative density of light gasoil of catalytic cracking (LGCC) were studied using chromato‐mass‐spectrometry and its key physical properties were numerically simulated using molecular dynamics. We have studied the distribution of hydrocarbon compounds over narrow fractions of LGCC. We have applied the ASTM D2892‐11a standard distillation to find the component composition of LGCC and its narrow fractions obtained from a mixture of West Siberian oils. Molecular dynamics simulations were performed using the GROMOS96 54a7 force field for the ensemble of constant number of particles (N), pressure (P) and temperature (T) (NPT) ensemble under the constant temperature and constant pressure conditions. The topologies of the structures under study were generated by the automated topology builder (ATB) service. Both the chromatographic mass spectrometry experiments and molecular dynamics simulations indicate the contents of aromatic hydrocarbons in LGCC from the mixture of West Siberian oils up to 80 wt%.