Simulation based insight into solvation properties of ferric chloride based eutectic solvent

Farouq S. Mjalli, Dhawal Shah

Research output: Chapter in Book/Report/Conference proceedingChapter

3 Citations (Scopus)

Abstract

Our experiments on desulfurization of liquid fuels reveals suitability of novel type I deep eutectic solvents (DES) as potential solvents for thiophenic compounds. While the results are intriguing, molecular interactions leading to the solubility remains unclear. We herein, perform Molecular Dynamics (MD) simulations on tetrabutylphosphonium bromide/ferric chloride (TBP.Br-Fe.Cl3), a DES which showed higher affinity to thiophenic compounds. Simulations on the DES itself shows a preference of chloride ion by TBP over the bromide ion, forming a TBP.Cl.Br complex structure, which possibly explains the freezing point depression associated with formation of the DES. MD analysis of the DES in the presence of thiophene and dibenzothiophene (DBT) shows strong interactions between sulphur-based central ring of these compounds with the TBP ion. Further work need to be done on optimizing these results for possible extraction of sulfurbased solutes from liquid fuels.

Original languageEnglish
Title of host publicationChemical Engineering Transactions
PublisherItalian Association of Chemical Engineering - AIDIC
Pages1843-1848
Number of pages6
Volume43
ISBN (Print)9788895608341
DOIs
Publication statusPublished - 2015

Publication series

NameChemical Engineering Transactions
Volume43
ISSN (Electronic)22839216

Fingerprint

Solvation
Eutectics
Liquid fuels
Ions
Molecular dynamics
Thiophenes
Molecular interactions
Thiophene
Desulfurization
Bromides
Sulfur
Freezing
Dynamic analysis
ferric chloride
Chlorides
Solubility
Computer simulation
tributyl phosphate
Experiments

ASJC Scopus subject areas

  • Chemical Engineering(all)

Cite this

Mjalli, F. S., & Shah, D. (2015). Simulation based insight into solvation properties of ferric chloride based eutectic solvent. In Chemical Engineering Transactions (Vol. 43, pp. 1843-1848). (Chemical Engineering Transactions; Vol. 43). Italian Association of Chemical Engineering - AIDIC. https://doi.org/10.3303/CET1543308

Simulation based insight into solvation properties of ferric chloride based eutectic solvent. / Mjalli, Farouq S.; Shah, Dhawal.

Chemical Engineering Transactions. Vol. 43 Italian Association of Chemical Engineering - AIDIC, 2015. p. 1843-1848 (Chemical Engineering Transactions; Vol. 43).

Research output: Chapter in Book/Report/Conference proceedingChapter

Mjalli, FS & Shah, D 2015, Simulation based insight into solvation properties of ferric chloride based eutectic solvent. in Chemical Engineering Transactions. vol. 43, Chemical Engineering Transactions, vol. 43, Italian Association of Chemical Engineering - AIDIC, pp. 1843-1848. https://doi.org/10.3303/CET1543308
Mjalli FS, Shah D. Simulation based insight into solvation properties of ferric chloride based eutectic solvent. In Chemical Engineering Transactions. Vol. 43. Italian Association of Chemical Engineering - AIDIC. 2015. p. 1843-1848. (Chemical Engineering Transactions). https://doi.org/10.3303/CET1543308
Mjalli, Farouq S. ; Shah, Dhawal. / Simulation based insight into solvation properties of ferric chloride based eutectic solvent. Chemical Engineering Transactions. Vol. 43 Italian Association of Chemical Engineering - AIDIC, 2015. pp. 1843-1848 (Chemical Engineering Transactions).
@inbook{10fed10c177b4c1ea2f252a11ed6f31b,
title = "Simulation based insight into solvation properties of ferric chloride based eutectic solvent",
abstract = "Our experiments on desulfurization of liquid fuels reveals suitability of novel type I deep eutectic solvents (DES) as potential solvents for thiophenic compounds. While the results are intriguing, molecular interactions leading to the solubility remains unclear. We herein, perform Molecular Dynamics (MD) simulations on tetrabutylphosphonium bromide/ferric chloride (TBP.Br-Fe.Cl3), a DES which showed higher affinity to thiophenic compounds. Simulations on the DES itself shows a preference of chloride ion by TBP over the bromide ion, forming a TBP.Cl.Br complex structure, which possibly explains the freezing point depression associated with formation of the DES. MD analysis of the DES in the presence of thiophene and dibenzothiophene (DBT) shows strong interactions between sulphur-based central ring of these compounds with the TBP ion. Further work need to be done on optimizing these results for possible extraction of sulfurbased solutes from liquid fuels.",
author = "Mjalli, {Farouq S.} and Dhawal Shah",
year = "2015",
doi = "10.3303/CET1543308",
language = "English",
isbn = "9788895608341",
volume = "43",
series = "Chemical Engineering Transactions",
publisher = "Italian Association of Chemical Engineering - AIDIC",
pages = "1843--1848",
booktitle = "Chemical Engineering Transactions",

}

TY - CHAP

T1 - Simulation based insight into solvation properties of ferric chloride based eutectic solvent

AU - Mjalli, Farouq S.

AU - Shah, Dhawal

PY - 2015

Y1 - 2015

N2 - Our experiments on desulfurization of liquid fuels reveals suitability of novel type I deep eutectic solvents (DES) as potential solvents for thiophenic compounds. While the results are intriguing, molecular interactions leading to the solubility remains unclear. We herein, perform Molecular Dynamics (MD) simulations on tetrabutylphosphonium bromide/ferric chloride (TBP.Br-Fe.Cl3), a DES which showed higher affinity to thiophenic compounds. Simulations on the DES itself shows a preference of chloride ion by TBP over the bromide ion, forming a TBP.Cl.Br complex structure, which possibly explains the freezing point depression associated with formation of the DES. MD analysis of the DES in the presence of thiophene and dibenzothiophene (DBT) shows strong interactions between sulphur-based central ring of these compounds with the TBP ion. Further work need to be done on optimizing these results for possible extraction of sulfurbased solutes from liquid fuels.

AB - Our experiments on desulfurization of liquid fuels reveals suitability of novel type I deep eutectic solvents (DES) as potential solvents for thiophenic compounds. While the results are intriguing, molecular interactions leading to the solubility remains unclear. We herein, perform Molecular Dynamics (MD) simulations on tetrabutylphosphonium bromide/ferric chloride (TBP.Br-Fe.Cl3), a DES which showed higher affinity to thiophenic compounds. Simulations on the DES itself shows a preference of chloride ion by TBP over the bromide ion, forming a TBP.Cl.Br complex structure, which possibly explains the freezing point depression associated with formation of the DES. MD analysis of the DES in the presence of thiophene and dibenzothiophene (DBT) shows strong interactions between sulphur-based central ring of these compounds with the TBP ion. Further work need to be done on optimizing these results for possible extraction of sulfurbased solutes from liquid fuels.

UR - http://www.scopus.com/inward/record.url?scp=84946051553&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84946051553&partnerID=8YFLogxK

U2 - 10.3303/CET1543308

DO - 10.3303/CET1543308

M3 - Chapter

AN - SCOPUS:84946051553

SN - 9788895608341

VL - 43

T3 - Chemical Engineering Transactions

SP - 1843

EP - 1848

BT - Chemical Engineering Transactions

PB - Italian Association of Chemical Engineering - AIDIC

ER -