شماره ركورد كنفرانس :
5048
عنوان مقاله :
Computational Studies on Molecular Structure and Properties of Dibenzothiophene in Petroleum Fluid
Author/Authors :
Siavash ،Riahi Faculty of Engineering - University of Tehran - Tehran, Iran , Solmaz ،Eynollahi Faculty of Engineering - University of Tehran - Tehran, Iran
كليدواژه :
Dibenzothiophene , Density Functional theory , Asphaltene , Crude oil
عنوان كنفرانس :
ششمين كنگره بين المللي مهندسي شيمي
چكيده لاتين :
Due to the presence of Dibenzothiophene (DBT) in Crude oil and its role in aggregation of asphaltene molecules, a
density functional theory calculation has been performed to investigate the effect of solvent on molecular structure and
properties of DBT. At B3LYP/6-311g* level of theory, the optimized geometry parameters, HOMO-LUMO energies,
dipole moment and polarizability values have been calculated. The results indicate that changing the phase of the DBT
from gaseous form to solvated form increases the dipole moment, polarizability and HOMO-LUMO gap.
