Premium
Molecular dynamics simulation of desulfurization by ionic liquids
Author(s) -
Liu Xiaomin,
Zhou Guohui,
Zhang Xiangping,
Zhang Suojiang
Publication year - 2010
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.12185
Subject(s) - dibenzothiophene , ionic liquid , flue gas desulfurization , sulfur , molecular dynamics , chemistry , alkyl , ionic bonding , work (physics) , atom (system on chip) , chemical engineering , ion , computational chemistry , organic chemistry , thermodynamics , catalysis , computer science , physics , engineering , embedded system
Ionic liquids (ILs) have shown an excellent performance for removing the sulfur compounds of fuel. In this work, molecular dynamic simulations were performed to screen suitable IL instead of the traditional method which is inefficient. DBT and DBTO 2 were used as model compounds to study the mechanism of desulphurization. An all‐atom force field was proposed for dibenzothiophene (DBT) and dibenzothiophene 5,5‐dioxide (DBTO 2 ). The calculated results are in good agreement with the experimental value. We investigated the interaction between the model compounds and a series of ILs composed of 1‐alkyl‐3‐methylimidazolium cations ([C n mim] + , n = 4, 6, 8, 10) and BF 4 − , PF 6 −anions. We found that the interaction between hydrogen atoms in imidazolium ring and oxygen atoms in DBTO 2 is stronger than that of sulfur atoms in DBT, and it means that DBTO 2 is extracted by ILs more easily than DBT. In this work, we also compared and discussed the desulphurization mechanism as a function of different ILs, sulfur contents, temperatures, and inclusion of water or not. The above results may help us design extractant and improve the operating conditions. © 2010 American Institute of Chemical Engineers AIChE J, 56: 2983–2996, 2010