Molecular dynamics simulations to design novel solvents for deep desulfurization

Dinara Gapeyenko, Prashant Jamwal, Dhawal Shah

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

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 languageEnglish
Title of host publicationAdvanced Materials - Proceedings of the International Conference on "Physics and Mechanics of New Materials and Their Applications", PHENMA 2017
PublisherSpringer Science and Business Media, LLC
Pages119-124
Number of pages6
Volume207
ISBN (Print)9783319789187
DOIs
Publication statusPublished - Jan 1 2018
EventInternational Conference on Physics, Mechanics of New Materials and Their Applications, PHENMA 2017 - Jabalapur, India
Duration: Oct 14 2017Oct 16 2017

Conference

ConferenceInternational Conference on Physics, Mechanics of New Materials and Their Applications, PHENMA 2017
CountryIndia
CityJabalapur
Period10/14/1710/16/17

Fingerprint

molecular dynamics
eutectics
simulation
melting points
chlorides
sulfur compounds
octanes
glycols
polyethylenes
interactions

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Gapeyenko, D., Jamwal, P., & Shah, D. (2018). Molecular dynamics simulations to design novel solvents for deep desulfurization. In Advanced Materials - Proceedings of the International Conference on "Physics and Mechanics of New Materials and Their Applications", PHENMA 2017 (Vol. 207, pp. 119-124). 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. Vol. 207 Springer Science and Business Media, LLC, 2018. p. 119-124.

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

Gapeyenko, D, Jamwal, P & Shah, D 2018, Molecular dynamics simulations to design novel solvents for deep desulfurization. in Advanced Materials - Proceedings of the International Conference on "Physics and Mechanics of New Materials and Their Applications", PHENMA 2017. 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 Advanced Materials - Proceedings of the International Conference on "Physics and Mechanics of New Materials and Their Applications", PHENMA 2017. Vol. 207. Springer Science and Business Media, LLC. 2018. p. 119-124 https://doi.org/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. Vol. 207 Springer Science and Business Media, LLC, 2018. pp. 119-124
@inproceedings{07a796a46cd345c1836f8d6a30bd54a7,
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",
year = "2018",
month = "1",
day = "1",
doi = "10.1007/978-3-319-78919-4_10",
language = "English",
isbn = "9783319789187",
volume = "207",
pages = "119--124",
booktitle = "Advanced Materials - Proceedings of the International Conference on {"}Physics and Mechanics of New Materials and Their Applications{"}, PHENMA 2017",
publisher = "Springer Science and Business Media, LLC",

}

TY - GEN

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

AU - Gapeyenko, Dinara

AU - Jamwal, Prashant

AU - Shah, Dhawal

PY - 2018/1/1

Y1 - 2018/1/1

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

SN - 9783319789187

VL - 207

SP - 119

EP - 124

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

PB - Springer Science and Business Media, LLC

ER -