Molecular dynamics simulations to design novel solvents for deep desulfurization

Dinara Gapeyenko, Prashant Jamwal, Dhawal Shah*

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution

3 Citations (Scopus)


For the last decade, deep eutectic solvents (DESs), novel solvents have attracted a lot of attention due to their favorable properties such as a low melting point, non-toxicity and low-cost. In this work, a combination of tetrabutylammonium chloride (TBAC), polyethylene glycol (PEG-200), and ferric chloride (FeCl3) at a molar ratio of 4:1:0.05, a metallic based deep eutectic solvent is analyzed using molecular dynamics simulation. The analysis reveals the interactions between the components of DES, which might lead to the formation of the DES, i.e., strong depression in the melting point as compared to the individual component. Further, the solvent was also tested for fuel desulfurization using molecular simulations. For the analysis, n-octane was chosen as fuel with ~2000 ppm of dibenzothiophene and the results suggest strong absorption of sulfur compounds by the DES.

Original languageEnglish
Title of host publicationAdvanced Materials - Proceedings of the International Conference on "Physics and Mechanics of New Materials and Their Applications", PHENMA 2017
EditorsIvan A. Parinov, Shun-Hsyung Chang, Vijay K. Gupta
PublisherSpringer Science and Business Media, LLC
Number of pages6
ISBN (Print)9783319789187
Publication statusPublished - 2018
Externally publishedYes
EventInternational Conference on Physics, Mechanics of New Materials and Their Applications, PHENMA 2017 - Jabalapur, India
Duration: Oct 14 2017Oct 16 2017

Publication series

NameSpringer Proceedings in Physics
ISSN (Print)0930-8989
ISSN (Electronic)1867-4941


ConferenceInternational Conference on Physics, Mechanics of New Materials and Their Applications, PHENMA 2017

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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