Molecular dynamics simulations to design novel solvents for deep desulfurization

Dinara Gapeyenko; Prashant Jamwal; Dhawal Shah

doi:10.1007/978-3-319-78919-4_10

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 proceeding › Conference contribution

3 Citations (Scopus)

Abstract

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 language	English
Title of host publication	Advanced Materials - Proceedings of the International Conference on "Physics and Mechanics of New Materials and Their Applications", PHENMA 2017
Editors	Ivan A. Parinov, Shun-Hsyung Chang, Vijay K. Gupta
Publisher	Springer Science and Business Media, LLC
Pages	119-124
Number of pages	6
ISBN (Print)	9783319789187
DOIs	https://doi.org/10.1007/978-3-319-78919-4_10
Publication status	Published - 2018
Externally published	Yes
Event	International Conference on Physics, Mechanics of New Materials and Their Applications, PHENMA 2017 - Jabalapur, India Duration: Oct 14 2017 → Oct 16 2017

Publication series

Name	Springer Proceedings in Physics
Volume	207
ISSN (Print)	0930-8989
ISSN (Electronic)	1867-4941

Conference

Conference	International Conference on Physics, Mechanics of New Materials and Their Applications, PHENMA 2017
Country/Territory	India
City	Jabalapur
Period	10/14/17 → 10/16/17

ASJC Scopus subject areas

General Physics and Astronomy

Access to Document

10.1007/978-3-319-78919-4_10

Cite this

Gapeyenko, D., Jamwal, P., & Shah, D. (2018). Molecular dynamics simulations to design novel solvents for deep desulfurization. In I. A. Parinov, S.-H. Chang, & V. K. Gupta (Eds.), Advanced Materials - Proceedings of the International Conference on "Physics and Mechanics of New Materials and Their Applications", PHENMA 2017 (pp. 119-124). (Springer Proceedings in Physics; Vol. 207). Springer Science and Business Media, LLC. https://doi.org/10.1007/978-3-319-78919-4_10

Molecular dynamics simulations to design novel solvents for deep desulfurization. / Gapeyenko, Dinara; Jamwal, Prashant; Shah, Dhawal.
Advanced Materials - Proceedings of the International Conference on "Physics and Mechanics of New Materials and Their Applications", PHENMA 2017. ed. / Ivan A. Parinov; Shun-Hsyung Chang; Vijay K. Gupta. Springer Science and Business Media, LLC, 2018. p. 119-124 (Springer Proceedings in Physics; Vol. 207).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Gapeyenko, D, Jamwal, P & Shah, D 2018, Molecular dynamics simulations to design novel solvents for deep desulfurization. in IA Parinov, S-H Chang & VK Gupta (eds), Advanced Materials - Proceedings of the International Conference on "Physics and Mechanics of New Materials and Their Applications", PHENMA 2017. Springer Proceedings in Physics, vol. 207, Springer Science and Business Media, LLC, pp. 119-124, International Conference on Physics, Mechanics of New Materials and Their Applications, PHENMA 2017, Jabalapur, India, 10/14/17. https://doi.org/10.1007/978-3-319-78919-4_10

Gapeyenko D, Jamwal P, Shah D. Molecular dynamics simulations to design novel solvents for deep desulfurization. In Parinov IA, Chang SH, Gupta VK, editors, Advanced Materials - Proceedings of the International Conference on "Physics and Mechanics of New Materials and Their Applications", PHENMA 2017. Springer Science and Business Media, LLC. 2018. p. 119-124. (Springer Proceedings in Physics). doi: 10.1007/978-3-319-78919-4_10

Gapeyenko, Dinara ; Jamwal, Prashant ; Shah, Dhawal. / Molecular dynamics simulations to design novel solvents for deep desulfurization. Advanced Materials - Proceedings of the International Conference on "Physics and Mechanics of New Materials and Their Applications", PHENMA 2017. editor / Ivan A. Parinov ; Shun-Hsyung Chang ; Vijay K. Gupta. Springer Science and Business Media, LLC, 2018. pp. 119-124 (Springer Proceedings in Physics).

@inproceedings{560b0e3f62844f78b35eb3f4fbf59e3b,

title = "Molecular dynamics simulations to design novel solvents for deep desulfurization",

abstract = "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.",

author = "Dinara Gapeyenko and Prashant Jamwal and Dhawal Shah",

note = "Publisher Copyright: {\textcopyright} 2018, Springer International Publishing AG, part of Springer Nature.; International Conference on Physics, Mechanics of New Materials and Their Applications, PHENMA 2017 ; Conference date: 14-10-2017 Through 16-10-2017",

year = "2018",

doi = "10.1007/978-3-319-78919-4_10",

language = "English",

isbn = "9783319789187",

series = "Springer Proceedings in Physics",

publisher = "Springer Science and Business Media, LLC",

pages = "119--124",

editor = "Parinov, {Ivan A.} and Shun-Hsyung Chang and Gupta, {Vijay K.}",

booktitle = "Advanced Materials - Proceedings of the International Conference on {"}Physics and Mechanics of New Materials and Their Applications{"}, PHENMA 2017",

}

TY - GEN

T1 - Molecular dynamics simulations to design novel solvents for deep desulfurization

AU - Gapeyenko, Dinara

AU - Jamwal, Prashant

AU - Shah, Dhawal

PY - 2018

Y1 - 2018

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85047192593&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85047192593&partnerID=8YFLogxK

U2 - 10.1007/978-3-319-78919-4_10

DO - 10.1007/978-3-319-78919-4_10

M3 - Conference contribution

AN - SCOPUS:85047192593

SN - 9783319789187

T3 - Springer Proceedings in Physics

SP - 119

EP - 124

BT - Advanced Materials - Proceedings of the International Conference on "Physics and Mechanics of New Materials and Their Applications", PHENMA 2017

A2 - Parinov, Ivan A.

A2 - Chang, Shun-Hsyung

A2 - Gupta, Vijay K.

PB - Springer Science and Business Media, LLC

T2 - International Conference on Physics, Mechanics of New Materials and Their Applications, PHENMA 2017

Y2 - 14 October 2017 through 16 October 2017

ER -

Molecular dynamics simulations to design novel solvents for deep desulfurization

Abstract

Publication series

Conference

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this